Results from an EMSL Arrows Calculation
 |
EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=78934
bylaska@archive.emsl.pnl.gov:chemdb2/54/9/nwchemarrows.out-170464-2024-1-31-5:37:6
argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS
scratch_dir /home/bylaska/Projects/Work/RUNARROWS
######################### START NWCHEM INPUT DECK - NWJOB 181019 ########################
#
# NWChemJobId: 65b9eaca40286e8c1c82196b
#
# NWChem Input Generation (tnt_submit5) - The current time is Tue Jan 30 22:37:50 2024
# - adding tag resubmitjob:9 osmiles:COC1=C[CH]C(=CC1=O)S:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 181019
# - mformula = C7H7O2S1
# - name = /srv/arrows/Projects/Work/chemdb99-968592.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
# - smiles = COC1=C[CH]C(=CC1=O)S
# - csmiles = COC1=C[CH]C(=CC1=O)S
# - InChI = InChI=1S/C7H7O2S/c1-9-7-3-2-5(10)4-6(7)8/h2-4,10H,1H3
# - InChIKey = JDPGCXZZBGFMPP-UHFFFAOYSA-N
# - pubchem_cid = 0
# - pubchem_smiles =
# - pubchem_iupac =
# - pubchem_synonym0 =
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = 6-311++G(2d,2p)
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = 6-311++G(2d,2p)
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = -1
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
# H H
#
#
#
# | |
# | |
# | |
# | |
# |
# |
# S __ O
# \_ _/ \_ __
# \_ __/ __ \__ __/ __
# \_ __/ __/ \__ _/ __/
# \_ _/ _/ \_ _/ __/
# _/ _/ \__/
# | | H H
# | |
# | |
# | | \ /
# | | \ /
# | | \ /
# | | \ /
# | | \ /
# |. _ |_ \
# _/ \_ _/ _/ \_ _/\_
# _/ \__ __/ __/ \_ _/ \_
# _/ \__ __/ __/ \_ _/ \_
# _/ \_ _/ \ __/ \_
# H / \__/ O \ H
# |
# |
# |
# |
# |
# |
# |
#
#
# H
#
#
#
#
#
title "swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1"
#machinejob:Shirky
#vtag= resubmitjob:9 osmiles:COC1=C[CH]C(=CC1=O)S:osmiles
echo
start dft-b3lyp-181019
memory 1900 mb
charge -1
geometry units angstroms print xyz noautosym noautoz
C -2.613742 1.938585 -1.512953
O -1.367286 2.156636 -0.842618
C -0.617545 1.092704 -0.353168
C 0.493849 1.473470 0.375474
C 1.388043 0.546086 0.927090
C 1.137495 -0.802986 0.701882
C 0.031613 -1.212660 -0.030533
C -0.929309 -0.306225 -0.589012
O -1.943447 -0.708149 -1.243241
S 2.343610 -2.006950 1.309290
H -2.982855 2.942971 -1.735414
H -3.336969 1.410300 -0.881227
H -2.495207 1.366529 -2.437903
H 0.659190 2.535046 0.519603
H 2.232918 0.870493 1.516617
H -0.140809 -2.262041 -0.229510
H 1.490127 -2.821082 1.957172
end
basis "ao basis" cartesian print
C library 6-311++G(2d,2p)
H library 6-311++G(2d,2p)
O library 6-311++G(2d,2p)
S library 6-311++G(2d,2p)
end
dft
direct
noio
grid nodisk
mult 1
xc b3lyp
iterations 5001
end
driver; default; diagonal_hessian; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.096000 1.576000 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 1.576000 2.023000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-b3lyp-181019.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
41
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-181019.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
42
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 181019 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2018
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = arrow2
program = /home/bylaska/bin/nwchem
date = Tue Jan 30 22:38:06 2024
compiled = Thu_Oct_18_13:29:21_2018
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = N/A
ga revision = 5.6.5
use scalapack = F
input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = dft-b3lyp-181019.
data base = /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-181019.db
status = startup
nproc = 32
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS
0 scratch = /home/bylaska/Projects/Work/RUNARROWS
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
----------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.61103478 1.93990900 -1.51398740
2 O 8.0000 -1.36457878 2.15796000 -0.84365240
3 C 6.0000 -0.61483778 1.09402800 -0.35420240
4 C 6.0000 0.49655622 1.47479400 0.37443960
5 C 6.0000 1.39075022 0.54741000 0.92605560
6 C 6.0000 1.14020222 -0.80166200 0.70084760
7 C 6.0000 0.03432022 -1.21133600 -0.03156740
8 C 6.0000 -0.92660178 -0.30490100 -0.59004640
9 O 8.0000 -1.94073978 -0.70682500 -1.24427540
10 S 16.0000 2.34631722 -2.00562600 1.30825560
11 H 1.0000 -2.98014778 2.94429500 -1.73644840
12 H 1.0000 -3.33426178 1.41162400 -0.88226140
13 H 1.0000 -2.49249978 1.36785300 -2.43893740
14 H 1.0000 0.66189722 2.53637000 0.51856860
15 H 1.0000 2.23562522 0.87181700 1.51558260
16 H 1.0000 -0.13810178 -2.26071700 -0.23054440
17 H 1.0000 1.49283422 -2.81975800 1.95613760
Atomic Mass
-----------
C 12.000000
O 15.994910
S 31.972070
H 1.007825
Effective nuclear repulsion energy (a.u.) 566.5036245948
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 -0.0000000000
XYZ format geometry
-------------------
17
geometry
C -2.61103478 1.93990900 -1.51398740
O -1.36457878 2.15796000 -0.84365240
C -0.61483778 1.09402800 -0.35420240
C 0.49655622 1.47479400 0.37443960
C 1.39075022 0.54741000 0.92605560
C 1.14020222 -0.80166200 0.70084760
C 0.03432022 -1.21133600 -0.03156740
C -0.92660178 -0.30490100 -0.59004640
O -1.94073978 -0.70682500 -1.24427540
S 2.34631722 -2.00562600 1.30825560
H -2.98014778 2.94429500 -1.73644840
H -3.33426178 1.41162400 -0.88226140
H -2.49249978 1.36785300 -2.43893740
H 0.66189722 2.53637000 0.51856860
H 2.23562522 0.87181700 1.51558260
H -0.13810178 -2.26071700 -0.23054440
H 1.49283422 -2.81975800 1.95613760
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 O | 1 C | 2.70604 | 1.43197
3 C | 2 O | 2.62775 | 1.39055
4 C | 3 C | 2.61240 | 1.38242
5 C | 4 C | 2.64825 | 1.40139
6 C | 5 C | 2.62766 | 1.39050
7 C | 6 C | 2.62341 | 1.38825
8 C | 3 C | 2.74487 | 1.45252
8 C | 7 C | 2.71022 | 1.43419
9 O | 8 C | 2.40377 | 1.27202
10 S | 6 C | 3.41888 | 1.80920
11 H | 1 C | 2.06536 | 1.09294
12 H | 1 C | 2.07114 | 1.09600
13 H | 1 C | 2.06736 | 1.09400
14 H | 4 C | 2.04846 | 1.08400
15 H | 5 C | 2.04108 | 1.08009
16 H | 7 C | 2.04451 | 1.08191
17 H | 10 S | 2.54307 | 1.34573
------------------------------------------------------------------------------
number of included internuclear distances: 17
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 O | 1 C | 11 H | 104.44
2 O | 1 C | 12 H | 112.21
2 O | 1 C | 13 H | 112.40
11 H | 1 C | 12 H | 109.72
11 H | 1 C | 13 H | 110.18
12 H | 1 C | 13 H | 107.87
1 C | 2 O | 3 C | 121.17
2 O | 3 C | 4 C | 114.09
2 O | 3 C | 8 C | 124.33
4 C | 3 C | 8 C | 121.56
3 C | 4 C | 5 C | 122.56
3 C | 4 C | 14 H | 117.54
5 C | 4 C | 14 H | 119.89
4 C | 5 C | 6 C | 117.60
4 C | 5 C | 15 H | 121.01
6 C | 5 C | 15 H | 121.38
5 C | 6 C | 7 C | 121.02
5 C | 6 C | 10 S | 118.11
7 C | 6 C | 10 S | 120.78
6 C | 7 C | 8 C | 123.55
6 C | 7 C | 16 H | 120.68
8 C | 7 C | 16 H | 115.76
3 C | 8 C | 7 C | 113.68
3 C | 8 C | 9 O | 123.98
7 C | 8 C | 9 O | 122.33
6 C | 10 S | 17 H | 98.13
------------------------------------------------------------------------------
number of included internuclear angles: 26
==============================================================================
library name resolved from: .nwchemrc
library file name is:
Basis "ao basis" -> "" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 8.58850000E+03 0.001895
1 S 1.29723000E+03 0.014386
1 S 2.99296000E+02 0.070732
1 S 8.73771000E+01 0.240001
1 S 2.56789000E+01 0.594797
1 S 3.74004000E+00 0.280802
2 S 4.21175000E+01 0.113889
2 S 9.62837000E+00 0.920811
2 S 2.85332000E+00 -0.003274
3 P 4.21175000E+01 0.036511
3 P 9.62837000E+00 0.237153
3 P 2.85332000E+00 0.819702
4 S 9.05661000E-01 1.000000
5 P 9.05661000E-01 1.000000
6 S 2.55611000E-01 1.000000
7 P 2.55611000E-01 1.000000
8 S 8.45000000E-02 1.000000
9 P 8.45000000E-02 1.000000
10 D 2.58400000E+00 1.000000
11 D 6.46000000E-01 1.000000
S (Sulphur)
-----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 9.34134000E+04 0.000743
1 S 1.39617000E+04 0.005793
1 S 3.16991000E+03 0.029954
1 S 9.02456000E+02 0.119028
1 S 2.97158000E+02 0.368432
1 S 1.08702000E+02 0.577299
2 S 1.08702000E+02 0.143186
2 S 4.31553000E+01 0.624465
2 S 1.81079000E+01 0.283366
3 S 5.56009000E+00 1.000000
4 S 2.13183000E+00 1.000000
5 S 4.20403000E-01 1.000000
6 S 1.36045000E-01 1.000000
7 P 4.95040000E+02 0.008309
7 P 1.17221000E+02 0.064024
7 P 3.77749000E+01 0.277614
7 P 1.40584000E+01 0.745076
8 P 5.56574000E+00 0.613712
8 P 2.26297000E+00 0.443818
9 S 4.05000000E-02 1.000000
10 P 4.05000000E-02 1.000000
11 P 8.07994000E-01 1.000000
12 P 2.77460000E-01 1.000000
13 P 7.71410000E-02 1.000000
14 D 1.30000000E+00 1.000000
15 D 3.25000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix =
-------------------
Energy Minimization
-------------------
USING A DIAGONAL HESSIAN !!!!!!!!!!!!!!!!
Using diagonal initial Hessian
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.61103478 1.93990900 -1.51398740
2 O 8.0000 -1.36457878 2.15796000 -0.84365240
3 C 6.0000 -0.61483778 1.09402800 -0.35420240
4 C 6.0000 0.49655622 1.47479400 0.37443960
5 C 6.0000 1.39075022 0.54741000 0.92605560
6 C 6.0000 1.14020222 -0.80166200 0.70084760
7 C 6.0000 0.03432022 -1.21133600 -0.03156740
8 C 6.0000 -0.92660178 -0.30490100 -0.59004640
9 O 8.0000 -1.94073978 -0.70682500 -1.24427540
10 S 16.0000 2.34631722 -2.00562600 1.30825560
11 H 1.0000 -2.98014778 2.94429500 -1.73644840
12 H 1.0000 -3.33426178 1.41162400 -0.88226140
13 H 1.0000 -2.49249978 1.36785300 -2.43893740
14 H 1.0000 0.66189722 2.53637000 0.51856860
15 H 1.0000 2.23562522 0.87181700 1.51558260
16 H 1.0000 -0.13810178 -2.26071700 -0.23054440
17 H 1.0000 1.49283422 -2.81975800 1.95613760
Atomic Mass
-----------
C 12.000000
O 15.994910
S 31.972070
H 1.007825
Effective nuclear repulsion energy (a.u.) 566.5036245948
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 -0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 17
No. of electrons : 82
Alpha electrons : 41
Beta electrons : 41
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 368
number of shells: 156
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 17.0 434
S 1.00 88 21.0 590
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 844
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.09405E-07
Largest S eigenvalue : 9.15519E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.09D-07 1.84D-06 6.34D-06 9.16D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -814.21837165
Renormalizing density from 81.00 to 82
Non-variational initial energy
------------------------------
Total energy = -826.447182
1-e energy = -2267.231530
2-e energy = 874.280724
HOMO = 0.011650
LUMO = 0.131040
Time after variat. SCF: 24.7
Time prior to 1st pass: 24.7
Grid integrated density: 81.997105740132
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249494
Stack Space remaining (MW): 62.26 62256812
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -819.1879809710 -1.39D+03 2.55D-01 4.19D+00 51.4
d= 0,ls=0.0,diis 2 -819.0010499850 1.87D-01 1.30D-01 7.35D+00 79.1
d= 0,ls=0.0,diis 3 -819.6223444180 -6.21D-01 1.07D-01 1.77D+00 107.0
d= 0,ls=0.0,diis 4 -819.7765915358 -1.54D-01 2.02D-02 1.23D-01 134.5
d= 0,ls=0.0,diis 5 -819.7836231169 -7.03D-03 1.96D-03 5.49D-02 161.9
Resetting Diis
d= 0,ls=0.0,diis 6 -819.7908830483 -7.26D-03 9.60D-04 4.37D-03 189.2
d= 0,ls=0.0,diis 7 -819.7914327873 -5.50D-04 4.18D-04 4.98D-04 217.1
d= 0,ls=0.0,diis 8 -819.7912795188 1.53D-04 2.30D-04 1.96D-03 244.5
d= 0,ls=0.0,diis 9 -819.7914887293 -2.09D-04 4.65D-05 2.23D-05 272.0
d= 0,ls=0.0,diis 10 -819.7914908857 -2.16D-06 1.05D-05 1.42D-06 299.0
d= 0,ls=0.0,diis 11 -819.7914910392 -1.54D-07 3.57D-06 1.54D-07 326.2
Total DFT energy = -819.791491039249
One electron energy = -2261.224446806080
Coulomb energy = 958.693479286364
Exchange-Corr. energy = -83.764148114339
Nuclear repulsion energy = 566.503624594807
Numeric. integr. density = 81.999932275829
Total iterative time = 301.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-8.871730D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 0.654154 10 S s 262 0.410929 10 S s
Vector 2 Occ=2.000000D+00 E=-1.900450D+01
MO Center= -1.4D+00, 2.2D+00, -8.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552753 2 O s 31 0.463129 2 O s
39 0.044735 2 O s
Vector 3 Occ=2.000000D+00 E=-1.889050D+01
MO Center= -1.9D+00, -7.1D-01, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.552712 9 O s 234 0.463251 9 O s
242 0.047288 9 O s 213 0.026288 8 C s
Vector 4 Occ=2.000000D+00 E=-1.008047D+01
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565271 1 C s 2 0.453148 1 C s
10 0.079410 1 C s 6 0.026706 1 C s
Vector 5 Occ=2.000000D+00 E=-1.006680D+01
MO Center= -6.2D-01, 1.1D+00, -3.5D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564718 3 C s 60 0.452242 3 C s
68 0.063852 3 C s 64 0.031675 3 C s
204 0.025259 8 C s
Vector 6 Occ=2.000000D+00 E=-1.006257D+01
MO Center= -9.3D-01, -3.0D-01, -5.9D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.564725 8 C s 205 0.452455 8 C s
213 0.050486 8 C s 209 0.034541 8 C s
59 -0.025325 3 C s
Vector 7 Occ=2.000000D+00 E=-1.005442D+01
MO Center= 1.1D+00, -8.0D-01, 7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565248 6 C s 147 0.452662 6 C s
155 0.051007 6 C s 159 -0.038154 6 C s
151 0.035975 6 C s 217 0.030151 8 C s
Vector 8 Occ=2.000000D+00 E=-1.002054D+01
MO Center= 5.0D-01, 1.5D+00, 3.8D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564076 4 C s 89 0.451844 4 C s
97 0.039937 4 C s 93 0.037411 4 C s
117 0.034905 5 C s 118 0.028057 5 C s
184 0.026916 7 C s
Vector 9 Occ=2.000000D+00 E=-1.001619D+01
MO Center= 1.4D+00, 5.5D-01, 9.2D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564080 5 C s 118 0.451887 5 C s
126 0.045234 5 C s 122 0.037455 5 C s
88 -0.035027 4 C s 89 -0.027952 4 C s
Vector 10 Occ=2.000000D+00 E=-1.000311D+01
MO Center= 3.4D-02, -1.2D+00, -3.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565146 7 C s 176 0.452774 7 C s
184 0.040486 7 C s 180 0.036963 7 C s
Vector 11 Occ=2.000000D+00 E=-7.803411D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 0.589678 10 S s 264 0.521146 10 S s
263 -0.320505 10 S s 262 -0.119587 10 S s
266 0.027898 10 S s
Vector 12 Occ=2.000000D+00 E=-5.767057D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.584872 10 S py 273 -0.391498 10 S pz
269 0.312497 10 S py 270 -0.209150 10 S pz
271 0.067702 10 S px 279 0.051138 10 S py
268 0.036118 10 S px 280 -0.033994 10 S pz
Vector 13 Occ=2.000000D+00 E=-5.763476D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.699084 10 S px 268 0.373661 10 S px
272 -0.101498 10 S py 278 0.060404 10 S px
269 -0.054291 10 S py 273 -0.031049 10 S pz
Vector 14 Occ=2.000000D+00 E=-5.757560D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.588285 10 S pz 272 0.384240 10 S py
270 0.314568 10 S pz 269 0.205480 10 S py
271 0.081876 10 S px 280 0.049174 10 S pz
268 0.043796 10 S px 279 0.032284 10 S py
Vector 15 Occ=2.000000D+00 E=-9.026154D-01
MO Center= -1.4D+00, 1.9D+00, -8.5D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.504088 2 O s 39 0.331510 2 O s
31 -0.169257 2 O s 64 0.125372 3 C s
6 0.110692 1 C s 30 -0.109586 2 O s
68 0.096846 3 C s 97 -0.067888 4 C s
37 -0.065123 2 O py 209 0.064415 8 C s
Vector 16 Occ=2.000000D+00 E=-8.086811D-01
MO Center= -1.6D+00, -5.2D-01, -1.0D+00, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.457722 9 O s 242 0.363442 9 O s
209 0.202904 8 C s 213 0.162752 8 C s
234 -0.159112 9 O s 233 -0.103163 9 O s
68 -0.097431 3 C s 205 -0.096375 8 C s
180 0.084793 7 C s 39 -0.083703 2 O s
Vector 17 Occ=2.000000D+00 E=-6.963099D-01
MO Center= 7.3D-01, -1.6D-01, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.280943 6 C s 122 0.226369 5 C s
93 0.197783 4 C s 266 0.190447 10 S s
180 0.165685 7 C s 64 0.132520 3 C s
265 -0.106220 10 S s 242 -0.103351 9 O s
147 -0.102145 6 C s 238 -0.099206 9 O s
Vector 18 Occ=2.000000D+00 E=-6.324115D-01
MO Center= 5.9D-01, -1.3D-01, 4.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.367620 10 S s 93 -0.219054 4 C s
64 -0.207479 3 C s 265 -0.200303 10 S s
267 0.171350 10 S s 151 0.161078 6 C s
6 0.136730 1 C s 68 -0.125223 3 C s
264 -0.123439 10 S s 155 0.088055 6 C s
Vector 19 Occ=2.000000D+00 E=-5.780045D-01
MO Center= -3.7D-01, 4.5D-01, -1.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.336823 10 S s 6 -0.288680 1 C s
265 -0.180689 10 S s 267 0.159479 10 S s
122 -0.153881 5 C s 64 0.138032 3 C s
36 0.112355 2 O px 264 -0.111172 10 S s
2 0.103527 1 C s 10 -0.102734 1 C s
Vector 20 Occ=2.000000D+00 E=-5.654773D-01
MO Center= 2.8D-01, -2.1D-01, 1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.301105 7 C s 122 -0.226281 5 C s
209 0.191903 8 C s 93 -0.175854 4 C s
184 0.165717 7 C s 238 -0.139907 9 O s
242 -0.130406 9 O s 266 -0.124950 10 S s
176 -0.113648 7 C s 97 -0.105532 4 C s
Vector 21 Occ=2.000000D+00 E=-5.185126D-01
MO Center= -5.5D-01, 5.9D-01, -2.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.267788 1 C s 266 0.231600 10 S s
64 0.175521 3 C s 151 -0.173992 6 C s
35 -0.172755 2 O s 122 -0.141526 5 C s
39 -0.131484 2 O s 93 0.124447 4 C s
265 -0.122227 10 S s 209 0.111868 8 C s
Vector 22 Occ=2.000000D+00 E=-4.491477D-01
MO Center= 1.5D-02, 3.4D-01, 2.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.223760 4 C s 180 0.197274 7 C s
64 -0.156754 3 C s 209 -0.147330 8 C s
211 -0.130003 8 C py 122 -0.111180 5 C s
66 0.106834 3 C py 97 0.104545 4 C s
330 0.104037 14 H s 124 0.090690 5 C py
Vector 23 Occ=2.000000D+00 E=-4.196763D-01
MO Center= -2.5D-01, 2.8D-01, -9.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.223200 6 C s 209 -0.200491 8 C s
266 -0.128935 10 S s 122 -0.126738 5 C s
64 0.122422 3 C s 6 0.114442 1 C s
181 0.114356 7 C px 238 0.106788 9 O s
36 0.101649 2 O px 213 -0.099426 8 C s
Vector 24 Occ=2.000000D+00 E=-3.682737D-01
MO Center= -4.0D-01, 8.5D-01, -2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.131921 2 O px 340 0.127515 15 H s
37 -0.126450 2 O py 41 -0.106728 2 O py
122 0.105873 5 C s 184 0.102685 7 C s
65 -0.099402 3 C px 40 0.098636 2 O px
123 0.097240 5 C px 339 0.096956 15 H s
Vector 25 Occ=2.000000D+00 E=-3.381901D-01
MO Center= -4.7D-01, 6.3D-01, -2.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.122900 2 O py 8 0.117336 1 C py
181 -0.113831 7 C px 211 -0.113895 8 C py
124 -0.111611 5 C py 152 0.107518 6 C px
300 0.106709 11 H s 41 0.103364 2 O py
94 -0.103445 4 C px 159 0.101688 6 C s
Vector 26 Occ=2.000000D+00 E=-3.205921D-01
MO Center= 7.2D-01, -2.8D-01, 5.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 0.207254 10 S py 283 -0.147145 10 S pz
360 -0.142647 17 H s 153 -0.129690 6 C py
95 0.123430 4 C py 279 0.116294 10 S py
213 0.111787 8 C s 330 0.103009 14 H s
36 -0.095375 2 O px 122 -0.095418 5 C s
Vector 27 Occ=2.000000D+00 E=-3.154368D-01
MO Center= -2.1D+00, 1.7D+00, -1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.221131 1 C pz 38 0.178267 2 O pz
5 0.155877 1 C pz 42 0.154115 2 O pz
320 -0.143797 13 H s 310 0.142154 12 H s
13 0.130086 1 C pz 36 -0.123888 2 O px
34 0.121916 2 O pz 319 -0.109782 13 H s
Vector 28 Occ=2.000000D+00 E=-2.851112D-01
MO Center= -9.4D-01, 8.9D-01, -5.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191590 1 C py 300 0.162316 11 H s
4 0.136311 1 C py 299 0.123845 11 H s
12 0.115929 1 C py 211 0.112405 8 C py
301 0.097695 11 H s 281 -0.095161 10 S px
181 0.094602 7 C px 266 -0.093956 10 S s
Vector 29 Occ=2.000000D+00 E=-2.769995D-01
MO Center= 7.7D-02, 1.9D-01, 5.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.179995 7 C py 95 0.166752 4 C py
209 0.150421 8 C s 64 -0.149652 3 C s
350 -0.138845 16 H s 330 0.134855 14 H s
178 0.126753 7 C py 186 0.123259 7 C py
91 0.117483 4 C py 349 -0.117195 16 H s
Vector 30 Occ=2.000000D+00 E=-2.584202D-01
MO Center= 8.3D-01, -4.9D-02, 5.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.165662 10 S px 266 0.162234 10 S s
267 0.161708 10 S s 283 -0.144235 10 S pz
94 0.132834 4 C px 360 -0.133452 17 H s
125 -0.124232 5 C pz 95 -0.109847 4 C py
124 0.099008 5 C py 154 -0.095312 6 C pz
Vector 31 Occ=2.000000D+00 E=-2.447602D-01
MO Center= -2.4D-01, -5.0D-01, -1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.187422 9 O s 239 -0.158529 9 O px
238 0.156087 9 O s 210 0.150505 8 C px
182 0.137734 7 C py 123 0.122259 5 C px
241 -0.120559 9 O pz 243 -0.119495 9 O px
281 0.116650 10 S px 235 -0.113014 9 O px
Vector 32 Occ=2.000000D+00 E=-2.302106D-01
MO Center= -4.5D-01, 2.9D-01, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.148581 8 C pz 96 0.119391 4 C pz
9 -0.118581 1 C pz 67 0.117349 3 C pz
65 -0.100544 3 C px 208 0.097955 8 C pz
360 -0.096748 17 H s 38 0.088090 2 O pz
266 0.086748 10 S s 5 -0.085534 1 C pz
Vector 33 Occ=2.000000D+00 E=-2.106596D-01
MO Center= -4.0D-01, 4.9D-01, -2.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.283487 3 C s 217 -0.199834 8 C s
281 0.174954 10 S px 37 -0.159102 2 O py
41 -0.143526 2 O py 153 0.143470 6 C py
8 0.123238 1 C py 188 -0.123539 7 C s
101 0.119439 4 C s 124 -0.118521 5 C py
Vector 34 Occ=2.000000D+00 E=-2.016652D-01
MO Center= 3.8D-01, -7.1D-01, 1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.249057 10 S px 159 -0.163310 6 C s
278 0.138417 10 S px 210 -0.136577 8 C px
282 -0.134505 10 S py 239 0.128467 9 O px
217 0.125733 8 C s 284 0.125073 10 S px
242 -0.116829 9 O s 154 -0.112922 6 C pz
Vector 35 Occ=2.000000D+00 E=-1.903568D-01
MO Center= -9.6D-01, 9.1D-01, -5.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.282328 3 C s 217 -0.277452 8 C s
37 -0.256172 2 O py 41 -0.231176 2 O py
33 -0.177098 2 O py 159 0.159124 6 C s
188 -0.155624 7 C s 39 -0.153015 2 O s
211 -0.134630 8 C py 66 0.131038 3 C py
Vector 36 Occ=2.000000D+00 E=-1.780694D-01
MO Center= -1.0D+00, 7.5D-01, -6.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.244060 2 O pz 42 0.229223 2 O pz
34 0.167736 2 O pz 241 -0.126595 9 O pz
36 -0.113891 2 O px 159 -0.111365 6 C s
245 -0.110928 9 O pz 320 0.106413 13 H s
40 -0.105808 2 O px 281 -0.104276 10 S px
Vector 37 Occ=2.000000D+00 E=-1.631396D-01
MO Center= 1.4D-01, -4.8D-01, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 -0.177112 9 O pz 159 0.161109 6 C s
245 -0.161457 9 O pz 212 -0.144120 8 C pz
283 0.138514 10 S pz 125 0.132870 5 C pz
239 0.127422 9 O px 237 -0.121746 9 O pz
154 0.113363 6 C pz 243 0.110485 9 O px
Vector 38 Occ=2.000000D+00 E=-1.216811D-01
MO Center= 1.5D+00, -9.4D-01, 9.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.517317 6 C s 283 0.381873 10 S pz
101 -0.274999 4 C s 132 0.263843 5 C py
282 0.254812 10 S py 286 0.247671 10 S pz
217 -0.239728 8 C s 102 -0.188834 4 C px
280 0.189114 10 S pz 285 0.180419 10 S py
Vector 39 Occ=2.000000D+00 E=-7.618788D-02
MO Center= 4.4D-01, -1.7D-01, 2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.353048 6 C s 217 -0.215172 8 C s
101 -0.206569 4 C s 102 -0.206630 4 C px
283 0.190713 10 S pz 132 0.187693 5 C py
96 0.163699 4 C pz 183 -0.162927 7 C pz
274 0.160591 10 S s 154 -0.151846 6 C pz
Vector 40 Occ=2.000000D+00 E=-6.091556D-02
MO Center= -1.6D+00, -5.3D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -0.442659 8 C s 72 0.434036 3 C s
240 -0.363776 9 O py 244 -0.363623 9 O py
159 0.333468 6 C s 188 -0.260061 7 C s
236 -0.254933 9 O py 219 -0.165296 8 C py
215 0.159066 8 C py 248 -0.116497 9 O py
Vector 41 Occ=2.000000D+00 E=-2.074781D-02
MO Center= -4.8D-01, 1.5D-02, -3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 0.258162 10 S s 241 -0.210849 9 O pz
160 -0.206322 6 C px 245 -0.204619 9 O pz
161 0.182504 6 C py 73 -0.171968 3 C px
125 -0.151311 5 C pz 129 -0.151199 5 C pz
71 0.149374 3 C pz 187 0.149575 7 C pz
Vector 42 Occ=0.000000D+00 E= 9.443154D-02
MO Center= 5.3D-01, -4.1D-01, 1.1D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.611280 6 C s 274 5.456223 10 S s
217 -4.896169 8 C s 14 3.951420 1 C s
74 -3.305980 3 C py 161 2.985003 6 C py
160 -2.827663 6 C px 103 2.573181 4 C py
342 -2.573739 15 H s 188 -2.197628 7 C s
Vector 43 Occ=0.000000D+00 E= 9.727511D-02
MO Center= -1.8D+00, 1.3D+00, -5.8D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.347639 1 C s 302 -2.977440 11 H s
274 -2.674061 10 S s 72 -2.459475 3 C s
217 1.773332 8 C s 362 1.621093 17 H s
332 -1.309203 14 H s 188 1.280439 7 C s
103 1.243896 4 C py 219 1.038415 8 C py
Vector 44 Occ=0.000000D+00 E= 1.076550D-01
MO Center= 1.5D+00, 1.8D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.288518 3 C s 217 -6.477612 8 C s
159 5.853742 6 C s 342 -4.398705 15 H s
332 -3.757529 14 H s 103 3.366926 4 C py
131 3.287258 5 C px 188 -3.132391 7 C s
160 -2.679047 6 C px 74 -2.607298 3 C py
Vector 45 Occ=0.000000D+00 E= 1.229852D-01
MO Center= 2.3D+00, -2.2D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 3.189099 10 S s 342 -2.548477 15 H s
275 -1.699381 10 S px 131 1.649616 5 C px
188 -1.615692 7 C s 276 1.556085 10 S py
217 -1.488593 8 C s 132 1.391422 5 C py
352 1.354169 16 H s 133 1.267260 5 C pz
Vector 46 Occ=0.000000D+00 E= 1.281502D-01
MO Center= -9.7D-01, 1.8D+00, -3.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.774695 1 C s 342 -4.452646 15 H s
332 4.172498 14 H s 274 -3.855623 10 S s
302 3.556789 11 H s 159 3.362403 6 C s
73 2.994679 3 C px 16 -2.893810 1 C py
312 -2.854590 12 H s 131 2.533012 5 C px
Vector 47 Occ=0.000000D+00 E= 1.318428D-01
MO Center= 3.0D-01, -1.1D+00, -2.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.300323 6 C s 352 -6.056066 16 H s
190 -5.419924 7 C py 103 4.533827 4 C py
274 4.439747 10 S s 161 4.360469 6 C py
332 -3.898817 14 H s 342 3.651879 15 H s
217 -3.365798 8 C s 131 -3.129857 5 C px
Vector 48 Occ=0.000000D+00 E= 1.377727D-01
MO Center= -1.5D+00, 8.1D-01, 6.7D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.663610 6 C s 274 -4.344062 10 S s
302 -4.057600 11 H s 312 4.014691 12 H s
332 3.486674 14 H s 16 2.539948 1 C py
103 -2.203958 4 C py 160 2.204188 6 C px
14 -2.160643 1 C s 352 -2.158581 16 H s
Vector 49 Occ=0.000000D+00 E= 1.422584D-01
MO Center= -2.2D+00, 9.7D-01, -2.4D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 4.714110 13 H s 159 2.542711 6 C s
312 -2.153439 12 H s 274 -2.044533 10 S s
302 -1.914582 11 H s 332 1.646201 14 H s
14 -1.624803 1 C s 72 1.626239 3 C s
217 -1.456269 8 C s 16 1.266624 1 C py
Vector 50 Occ=0.000000D+00 E= 1.503298D-01
MO Center= 1.5D+00, -6.2D-01, 1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.820683 5 C px 342 -1.424924 15 H s
275 1.194107 10 S px 332 1.155924 14 H s
322 1.088535 13 H s 160 -0.997902 6 C px
72 0.840327 3 C s 103 -0.753704 4 C py
102 -0.710031 4 C px 162 0.665429 6 C pz
Vector 51 Occ=0.000000D+00 E= 1.544648D-01
MO Center= 7.6D-01, -1.3D+00, 2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.872897 6 C s 352 -6.446600 16 H s
274 5.314323 10 S s 190 -4.710108 7 C py
161 4.438368 6 C py 132 4.400455 5 C py
101 -4.300467 4 C s 130 4.282984 5 C s
102 -3.723701 4 C px 160 -3.507471 6 C px
Vector 52 Occ=0.000000D+00 E= 1.605873D-01
MO Center= -9.8D-01, 1.3D+00, -4.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.980967 3 C s 217 -4.902441 8 C s
14 -2.748822 1 C s 188 -2.742818 7 C s
101 2.492134 4 C s 332 2.466163 14 H s
73 -2.094754 3 C px 15 -2.028242 1 C px
131 1.943896 5 C px 130 -1.861366 5 C s
Vector 53 Occ=0.000000D+00 E= 1.709959D-01
MO Center= 8.1D-01, -5.5D-01, 4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.024733 10 S s 161 5.516862 6 C py
160 -5.464700 6 C px 217 -4.381728 8 C s
162 -3.484305 6 C pz 342 -3.327537 15 H s
188 -2.695638 7 C s 133 2.130542 5 C pz
190 -1.985631 7 C py 72 1.847720 3 C s
Vector 54 Occ=0.000000D+00 E= 1.803507D-01
MO Center= 1.9D+00, -1.0D+00, 1.3D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.507723 8 C s 342 6.495821 15 H s
274 -5.083786 10 S s 160 4.989147 6 C px
159 -4.720256 6 C s 188 4.525144 7 C s
72 -4.429102 3 C s 131 -4.055588 5 C px
332 -3.837787 14 H s 132 -3.379587 5 C py
Vector 55 Occ=0.000000D+00 E= 1.904028D-01
MO Center= 6.0D-01, -1.9D-01, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 8.028981 3 C py 217 8.039364 8 C s
159 -6.710163 6 C s 14 -5.500398 1 C s
103 -5.209354 4 C py 73 -3.913853 3 C px
131 -3.901598 5 C px 188 3.809349 7 C s
160 3.717638 6 C px 161 -3.567602 6 C py
Vector 56 Occ=0.000000D+00 E= 1.916514D-01
MO Center= -1.4D-01, 5.2D-01, 4.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.840527 10 S s 161 6.717360 6 C py
160 -5.252221 6 C px 72 -3.751672 3 C s
275 -3.332464 10 S px 159 -2.915650 6 C s
312 -2.917545 12 H s 322 2.910304 13 H s
101 -2.837616 4 C s 162 -2.464972 6 C pz
Vector 57 Occ=0.000000D+00 E= 2.017266D-01
MO Center= -4.1D-01, 1.9D-01, -3.7D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 17.721791 10 S s 159 -10.188968 6 C s
161 7.126328 6 C py 160 -5.767715 6 C px
162 -4.267076 6 C pz 275 -4.170539 10 S px
362 -3.999594 17 H s 322 -3.501755 13 H s
74 3.454587 3 C py 312 3.402553 12 H s
Vector 58 Occ=0.000000D+00 E= 2.075778D-01
MO Center= 1.1D+00, -6.8D-01, 9.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 18.141796 10 S s 217 -10.708627 8 C s
160 -9.008541 6 C px 161 7.807274 6 C py
188 -7.156864 7 C s 72 6.281189 3 C s
162 -5.245549 6 C pz 275 -4.942870 10 S px
362 -4.042086 17 H s 74 -3.401331 3 C py
Vector 59 Occ=0.000000D+00 E= 2.127655D-01
MO Center= -7.5D-01, 2.1D-01, -2.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.553958 8 C s 72 -8.894712 3 C s
188 6.304117 7 C s 219 5.459522 8 C py
74 4.441593 3 C py 159 -4.213323 6 C s
302 -4.022959 11 H s 274 -3.709608 10 S s
130 3.400295 5 C s 131 -2.772556 5 C px
Vector 60 Occ=0.000000D+00 E= 2.166386D-01
MO Center= 6.2D-01, 1.4D+00, 6.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.068905 6 C s 217 -26.837123 8 C s
72 22.026188 3 C s 74 -13.705134 3 C py
188 -12.296987 7 C s 103 9.305693 4 C py
160 -8.026050 6 C px 219 -6.430990 8 C py
342 -6.391774 15 H s 14 6.221049 1 C s
Vector 61 Occ=0.000000D+00 E= 2.189508D-01
MO Center= -2.8D-01, -2.2D-01, 5.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.516759 8 C s 159 -13.026751 6 C s
72 -10.428935 3 C s 188 9.361978 7 C s
274 -9.379577 10 S s 160 7.405723 6 C px
74 6.939085 3 C py 14 5.599067 1 C s
161 -5.519651 6 C py 219 5.302583 8 C py
Vector 62 Occ=0.000000D+00 E= 2.229891D-01
MO Center= 6.4D-01, 4.9D-02, -3.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.028604 6 C s 217 -13.941263 8 C s
274 12.319740 10 S s 14 12.191780 1 C s
101 -11.855617 4 C s 132 10.359361 5 C py
74 -10.189690 3 C py 102 -9.887800 4 C px
161 8.009107 6 C py 188 -6.825576 7 C s
Vector 63 Occ=0.000000D+00 E= 2.293208D-01
MO Center= -8.4D-01, -5.7D-02, -5.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.512387 1 C s 217 6.825168 8 C s
159 -5.936958 6 C s 72 -5.003682 3 C s
103 -4.510451 4 C py 322 -3.889545 13 H s
332 3.550924 14 H s 246 -3.491930 9 O s
188 3.265898 7 C s 218 -3.265745 8 C px
Vector 64 Occ=0.000000D+00 E= 2.362823D-01
MO Center= 8.9D-02, 4.1D-01, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.067381 6 C s 217 -14.797547 8 C s
74 -7.987727 3 C py 132 6.031131 5 C py
188 -5.896784 7 C s 72 5.729966 3 C s
101 -5.670234 4 C s 131 -4.844217 5 C px
73 -3.921510 3 C px 191 -3.760396 7 C pz
Vector 65 Occ=0.000000D+00 E= 2.412517D-01
MO Center= -3.0D-01, -6.7D-01, 4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.454439 6 C s 74 -8.430180 3 C py
217 -8.331910 8 C s 190 -7.949561 7 C py
352 -7.809252 16 H s 274 5.591623 10 S s
101 -4.273518 4 C s 132 3.518889 5 C py
189 -3.382969 7 C px 161 3.334360 6 C py
Vector 66 Occ=0.000000D+00 E= 2.479577D-01
MO Center= 3.8D-01, 9.0D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.114997 6 C s 101 -6.094740 4 C s
131 -6.004791 5 C px 103 5.873333 4 C py
14 -5.576580 1 C s 217 -5.066895 8 C s
104 -4.502756 4 C pz 132 4.393609 5 C py
332 -4.071845 14 H s 73 -4.045190 3 C px
Vector 67 Occ=0.000000D+00 E= 2.497177D-01
MO Center= -4.4D-01, 1.1D+00, 2.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.965019 10 S s 14 -12.178468 1 C s
72 10.336637 3 C s 217 -9.358347 8 C s
160 -9.181072 6 C px 161 9.182444 6 C py
73 -8.401257 3 C px 103 6.588570 4 C py
342 6.468538 15 H s 188 -5.946801 7 C s
Vector 68 Occ=0.000000D+00 E= 2.555752D-01
MO Center= 2.2D-01, -1.7D-01, -8.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.186344 6 C s 101 -8.656638 4 C s
72 -8.568888 3 C s 132 8.561518 5 C py
160 7.529584 6 C px 190 7.398919 7 C py
274 -7.350947 10 S s 352 6.606601 16 H s
162 5.596993 6 C pz 161 -5.407872 6 C py
Vector 69 Occ=0.000000D+00 E= 2.612558D-01
MO Center= -8.0D-01, 7.3D-01, -2.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.498674 3 C s 14 -7.489009 1 C s
16 6.278035 1 C py 302 -6.231897 11 H s
103 -5.776327 4 C py 332 5.746477 14 H s
352 -5.377148 16 H s 131 5.304568 5 C px
217 -5.106449 8 C s 101 4.955557 4 C s
Vector 70 Occ=0.000000D+00 E= 2.678414D-01
MO Center= 2.3D-01, 5.4D-01, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 49.930984 3 C s 159 -42.666589 6 C s
101 36.499715 4 C s 130 -27.817861 5 C s
132 -27.636674 5 C py 102 25.158305 4 C px
188 -14.636243 7 C s 104 14.343548 4 C pz
131 11.739940 5 C px 160 -11.667300 6 C px
Vector 71 Occ=0.000000D+00 E= 2.722940D-01
MO Center= 2.5D-01, -5.3D-01, 6.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.970386 3 C s 217 -18.237475 8 C s
274 12.350623 10 S s 188 -11.624052 7 C s
101 6.795791 4 C s 190 -6.500353 7 C py
161 6.420307 6 C py 130 -6.300745 5 C s
162 -6.047952 6 C pz 160 -5.554322 6 C px
Vector 72 Occ=0.000000D+00 E= 2.776442D-01
MO Center= -6.5D-01, 1.1D+00, -2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.509781 6 C s 217 -27.324063 8 C s
132 15.404807 5 C py 72 12.257496 3 C s
101 -11.977924 4 C s 188 -11.568217 7 C s
102 -11.082681 4 C px 274 8.554576 10 S s
73 -8.497162 3 C px 104 -7.893398 4 C pz
Vector 73 Occ=0.000000D+00 E= 2.795465D-01
MO Center= 1.1D-01, -6.9D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.961093 3 C s 217 -7.011029 8 C s
160 -6.810430 6 C px 274 4.462914 10 S s
188 -4.389556 7 C s 190 -4.083516 7 C py
101 3.927243 4 C s 352 -3.885754 16 H s
322 -3.156824 13 H s 161 2.820645 6 C py
Vector 74 Occ=0.000000D+00 E= 2.863252D-01
MO Center= -1.3D-01, 2.4D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.046470 3 C s 217 -12.145205 8 C s
188 -8.393149 7 C s 130 -7.075534 5 C s
75 -6.740204 3 C pz 104 6.513400 4 C pz
274 6.315362 10 S s 219 -5.733006 8 C py
101 4.453199 4 C s 190 4.457223 7 C py
Vector 75 Occ=0.000000D+00 E= 2.898782D-01
MO Center= -1.1D+00, 7.9D-01, -5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.883333 3 C s 217 -19.493468 8 C s
188 -11.272248 7 C s 130 -9.025848 5 C s
101 8.032866 4 C s 132 -7.573882 5 C py
74 -7.297704 3 C py 219 -7.064907 8 C py
159 6.451059 6 C s 102 4.653984 4 C px
Vector 76 Occ=0.000000D+00 E= 2.975594D-01
MO Center= 1.4D-01, 4.8D-01, -3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.093590 6 C s 72 -14.914809 3 C s
101 -10.923828 4 C s 103 10.017279 4 C py
130 9.251825 5 C s 74 -7.452630 3 C py
219 7.357294 8 C py 160 6.926264 6 C px
274 -6.692395 10 S s 102 -6.033531 4 C px
Vector 77 Occ=0.000000D+00 E= 3.029791D-01
MO Center= -1.1D+00, 4.0D-01, -4.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 6.764835 8 C pz 162 6.246755 6 C pz
191 -6.124968 7 C pz 75 -6.029710 3 C pz
104 5.033685 4 C pz 322 4.842462 13 H s
274 -4.817357 10 S s 73 4.573768 3 C px
132 -4.050632 5 C py 312 -3.775323 12 H s
Vector 78 Occ=0.000000D+00 E= 3.142022D-01
MO Center= -8.9D-01, 7.3D-02, -2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.546376 3 C s 217 -6.613584 8 C s
188 -4.668629 7 C s 220 -4.596043 8 C pz
274 4.197425 10 S s 219 -3.819736 8 C py
130 -3.652537 5 C s 191 2.997204 7 C pz
101 2.974473 4 C s 160 -2.510276 6 C px
Vector 79 Occ=0.000000D+00 E= 3.182253D-01
MO Center= 1.2D-01, -2.0D-01, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 56.788794 3 C s 101 31.486358 4 C s
217 -28.700965 8 C s 130 -23.196394 5 C s
132 -20.973014 5 C py 188 -18.170975 7 C s
274 -17.511540 10 S s 219 -17.154796 8 C py
102 14.786328 4 C px 161 -12.975604 6 C py
Vector 80 Occ=0.000000D+00 E= 3.344109D-01
MO Center= -1.4D-01, 3.5D-01, -3.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 39.148989 6 C s 217 -20.169115 8 C s
274 -14.844316 10 S s 132 13.443085 5 C py
101 -12.460796 4 C s 102 -11.385008 4 C px
74 -11.088406 3 C py 104 -8.920282 4 C pz
160 8.820836 6 C px 188 -6.979134 7 C s
Vector 81 Occ=0.000000D+00 E= 3.431972D-01
MO Center= -8.1D-01, 6.0D-01, -5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 41.065762 8 C s 72 -31.572250 3 C s
159 -29.295469 6 C s 188 21.158298 7 C s
74 19.413638 3 C py 219 9.768292 8 C py
130 9.342928 5 C s 160 7.632850 6 C px
14 -7.139804 1 C s 191 5.323074 7 C pz
Vector 82 Occ=0.000000D+00 E= 3.497787D-01
MO Center= -1.2D+00, 5.5D-01, -5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 33.646306 6 C s 101 -21.994403 4 C s
102 -19.245144 4 C px 132 19.026036 5 C py
130 18.846194 5 C s 72 -17.237689 3 C s
161 12.582033 6 C py 218 -11.347096 8 C px
104 -11.130087 4 C pz 74 -8.078394 3 C py
Vector 83 Occ=0.000000D+00 E= 3.556636D-01
MO Center= -1.7D-01, 1.0D+00, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 52.635207 6 C s 217 -44.091824 8 C s
74 -31.938749 3 C py 274 25.149031 10 S s
102 -24.389874 4 C px 101 -23.374962 4 C s
132 21.446174 5 C py 161 21.093371 6 C py
188 -20.320007 7 C s 103 19.698389 4 C py
Vector 84 Occ=0.000000D+00 E= 3.634716D-01
MO Center= 4.0D-01, 8.3D-02, 4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 30.766193 10 S s 72 23.630614 3 C s
160 -22.264054 6 C px 217 -18.341375 8 C s
159 -15.693597 6 C s 188 -15.471106 7 C s
162 -14.471386 6 C pz 161 14.085867 6 C py
130 -11.441639 5 C s 73 -10.041079 3 C px
Vector 85 Occ=0.000000D+00 E= 3.852349D-01
MO Center= -5.9D-01, 1.0D+00, -4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.553066 3 C s 217 -28.516100 8 C s
159 15.949429 6 C s 188 -15.126609 7 C s
73 -11.862219 3 C px 160 -11.213562 6 C px
274 8.068341 10 S s 74 -7.886958 3 C py
161 7.597743 6 C py 162 -7.519287 6 C pz
Vector 86 Occ=0.000000D+00 E= 3.884531D-01
MO Center= 7.8D-01, -4.0D-02, 4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.351206 6 C s 217 -13.849885 8 C s
14 -11.645908 1 C s 72 8.945986 3 C s
103 8.165103 4 C py 102 -6.147269 4 C px
74 -5.333595 3 C py 132 5.065771 5 C py
130 5.012170 5 C s 73 -4.793883 3 C px
Vector 87 Occ=0.000000D+00 E= 4.005020D-01
MO Center= -7.0D-01, 3.4D-01, -4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.961538 1 C s 159 15.392225 6 C s
72 -14.972713 3 C s 132 11.273920 5 C py
101 -10.998375 4 C s 73 10.486505 3 C px
102 -9.068516 4 C px 274 -8.665570 10 S s
74 -8.302789 3 C py 160 7.258991 6 C px
Vector 88 Occ=0.000000D+00 E= 4.042705D-01
MO Center= -2.3D-01, 4.2D-01, -8.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.241977 8 C s 274 -22.952479 10 S s
159 -18.517267 6 C s 160 14.819767 6 C px
161 -12.656878 6 C py 72 -12.572662 3 C s
188 12.260455 7 C s 132 -9.862315 5 C py
162 9.283244 6 C pz 219 8.204999 8 C py
Vector 89 Occ=0.000000D+00 E= 4.070509D-01
MO Center= -6.0D-01, 8.3D-01, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 12.992867 10 S s 161 9.072875 6 C py
160 -8.442131 6 C px 217 -7.117446 8 C s
101 -5.228045 4 C s 190 -4.756393 7 C py
159 4.678950 6 C s 132 4.147109 5 C py
162 -3.962772 6 C pz 130 3.704315 5 C s
Vector 90 Occ=0.000000D+00 E= 4.149519D-01
MO Center= -1.1D-01, -2.1D-01, -9.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.521885 3 C s 217 -16.694475 8 C s
101 15.366845 4 C s 188 -12.895212 7 C s
130 -12.415380 5 C s 14 -10.570400 1 C s
131 10.573690 5 C px 219 -10.598912 8 C py
160 -9.105481 6 C px 132 -8.603549 5 C py
Vector 91 Occ=0.000000D+00 E= 4.181435D-01
MO Center= 1.9D-01, 6.5D-01, 7.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.217060 6 C s 217 -22.051911 8 C s
132 14.006751 5 C py 74 -12.687175 3 C py
102 -11.382766 4 C px 72 10.027348 3 C s
188 -9.700095 7 C s 101 -8.161104 4 C s
332 7.796744 14 H s 104 -7.497599 4 C pz
Vector 92 Occ=0.000000D+00 E= 4.326292D-01
MO Center= 8.3D-01, 7.1D-01, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.860990 3 C s 217 -17.601999 8 C s
188 -10.363569 7 C s 159 8.494812 6 C s
103 8.085587 4 C py 274 7.618554 10 S s
74 -6.782727 3 C py 130 -6.374805 5 C s
73 -6.222151 3 C px 332 -5.521883 14 H s
Vector 93 Occ=0.000000D+00 E= 4.369276D-01
MO Center= 1.2D+00, -5.4D-01, 9.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.655079 10 S s 72 9.731867 3 C s
217 -9.514724 8 C s 160 -9.297971 6 C px
161 7.874754 6 C py 73 -6.871299 3 C px
103 5.675321 4 C py 75 -5.209255 3 C pz
188 -5.095004 7 C s 97 4.788361 4 C s
Vector 94 Occ=0.000000D+00 E= 4.402703D-01
MO Center= 9.4D-01, -3.9D-01, 5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.197989 6 C s 72 16.741726 3 C s
101 15.541694 4 C s 102 12.434085 4 C px
132 -11.755184 5 C py 274 -10.597671 10 S s
130 -10.510115 5 C s 161 -8.595676 6 C py
104 7.374961 4 C pz 103 -6.457016 4 C py
Vector 95 Occ=0.000000D+00 E= 4.593883D-01
MO Center= -1.6D+00, -1.2D-01, -1.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.730199 3 C s 217 -19.964561 8 C s
14 14.445674 1 C s 188 -13.765648 7 C s
130 -11.581317 5 C s 101 11.478243 4 C s
160 -10.645987 6 C px 274 9.462687 10 S s
132 -9.253506 5 C py 219 -9.004852 8 C py
Vector 96 Occ=0.000000D+00 E= 4.639152D-01
MO Center= 6.1D-01, -5.7D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.748415 3 C s 101 17.451004 4 C s
130 -15.532034 5 C s 217 -14.591300 8 C s
188 -12.010357 7 C s 132 -11.567989 5 C py
102 11.158973 4 C px 159 -10.984618 6 C s
219 -9.861842 8 C py 104 7.393466 4 C pz
Vector 97 Occ=0.000000D+00 E= 4.650541D-01
MO Center= -1.6D+00, 2.4D-01, -6.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.480322 6 C s 217 -5.164152 8 C s
73 -4.908895 3 C px 103 4.909742 4 C py
220 -4.399299 8 C pz 161 3.657915 6 C py
104 -3.430980 4 C pz 130 2.899747 5 C s
101 -2.863995 4 C s 74 -2.552062 3 C py
Vector 98 Occ=0.000000D+00 E= 4.791513D-01
MO Center= -5.0D-01, -4.9D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.221098 6 C s 217 -20.411766 8 C s
161 13.901473 6 C py 103 13.466991 4 C py
190 -11.328893 7 C py 74 -10.710813 3 C py
274 8.910482 10 S s 352 -8.211591 16 H s
72 7.929850 3 C s 188 -7.317540 7 C s
Vector 99 Occ=0.000000D+00 E= 4.830021D-01
MO Center= -4.3D-01, 5.3D-02, -4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.080728 3 C s 101 11.987136 4 C s
43 -7.944671 2 O s 190 -5.649036 7 C py
130 -5.438535 5 C s 132 -5.424104 5 C py
217 -4.900604 8 C s 102 4.854177 4 C px
10 4.622265 1 C s 74 -4.509180 3 C py
Vector 100 Occ=0.000000D+00 E= 4.853144D-01
MO Center= -1.6D-01, -4.5D-01, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.516700 3 C s 217 -20.296047 8 C s
159 13.310132 6 C s 188 -10.990938 7 C s
274 -10.942694 10 S s 74 -10.254013 3 C py
101 9.969584 4 C s 131 6.501831 5 C px
130 -6.275693 5 C s 246 5.010099 9 O s
Vector 101 Occ=0.000000D+00 E= 4.930601D-01
MO Center= -3.7D-02, 2.9D-01, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.912374 8 C s 159 17.125111 6 C s
43 -10.141116 2 O s 188 -9.661909 7 C s
72 8.295244 3 C s 160 -8.154071 6 C px
274 7.700721 10 S s 132 6.951468 5 C py
101 -5.696787 4 C s 219 -5.204906 8 C py
Vector 102 Occ=0.000000D+00 E= 5.159860D-01
MO Center= -1.8D+00, 6.7D-01, -1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.299583 3 C s 217 -32.990912 8 C s
188 -21.276497 7 C s 101 20.191266 4 C s
130 -16.547519 5 C s 219 -14.995874 8 C py
160 -12.844870 6 C px 132 -10.511575 5 C py
102 9.431844 4 C px 131 9.402092 5 C px
Vector 103 Occ=0.000000D+00 E= 5.255325D-01
MO Center= 4.4D-01, 9.4D-02, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.195448 3 C s 217 -6.912986 8 C s
131 4.684689 5 C px 159 4.497324 6 C s
188 -4.156706 7 C s 133 3.602445 5 C pz
160 -3.595956 6 C px 219 -3.606018 8 C py
342 -3.593210 15 H s 220 -3.132480 8 C pz
Vector 104 Occ=0.000000D+00 E= 5.325812D-01
MO Center= 7.8D-01, -7.7D-01, 8.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -23.573280 8 C s 72 23.029618 3 C s
159 14.963335 6 C s 188 -12.557956 7 C s
74 -8.067351 3 C py 219 -6.493979 8 C py
130 -6.225436 5 C s 190 -5.806991 7 C py
101 5.075777 4 C s 352 -4.023803 16 H s
Vector 105 Occ=0.000000D+00 E= 5.453906D-01
MO Center= 5.1D-01, -7.5D-01, 1.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.967206 3 C s 217 -13.952474 8 C s
188 -9.013676 7 C s 219 -7.086147 8 C py
103 -6.404601 4 C py 130 -5.524613 5 C s
101 5.290196 4 C s 274 4.239184 10 S s
160 -4.091430 6 C px 332 3.438514 14 H s
Vector 106 Occ=0.000000D+00 E= 5.516469D-01
MO Center= 1.4D+00, -1.3D+00, 9.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.886365 3 C s 217 -18.765592 8 C s
159 15.778717 6 C s 74 -11.519806 3 C py
188 -9.312554 7 C s 274 -7.215049 10 S s
14 5.293931 1 C s 101 5.277977 4 C s
131 5.020326 5 C px 219 -4.485455 8 C py
Vector 107 Occ=0.000000D+00 E= 5.726044D-01
MO Center= -1.8D+00, 1.3D+00, -8.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 4.309677 3 C pz 126 -4.278062 5 C s
220 -3.477834 8 C pz 159 3.256046 6 C s
191 2.374576 7 C pz 14 2.331274 1 C s
74 -2.232456 3 C py 72 -2.032554 3 C s
104 -1.892186 4 C pz 15 1.847131 1 C px
Vector 108 Occ=0.000000D+00 E= 5.779365D-01
MO Center= 7.6D-01, -6.7D-01, 6.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.478398 6 C s 217 -18.578617 8 C s
74 -10.711258 3 C py 72 9.328391 3 C s
188 -8.176710 7 C s 14 5.829870 1 C s
102 -5.597231 4 C px 73 4.846753 3 C px
155 -4.618798 6 C s 132 4.570046 5 C py
Vector 109 Occ=0.000000D+00 E= 5.818453D-01
MO Center= 3.4D-01, -4.3D-01, 2.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.066895 6 C s 217 -11.253209 8 C s
184 -6.620083 7 C s 72 6.175503 3 C s
188 -5.284616 7 C s 126 4.947605 5 C s
102 -4.847110 4 C px 74 -4.796675 3 C py
160 -4.536884 6 C px 132 4.107487 5 C py
Vector 110 Occ=0.000000D+00 E= 5.874983D-01
MO Center= 2.6D-01, -4.8D-01, 1.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.439387 6 C s 217 -12.673709 8 C s
132 11.712907 5 C py 102 -11.200658 4 C px
74 -10.690239 3 C py 101 -8.984214 4 C s
104 -7.252785 4 C pz 130 6.465182 5 C s
184 5.298252 7 C s 14 4.949539 1 C s
Vector 111 Occ=0.000000D+00 E= 5.998166D-01
MO Center= 1.0D-01, 2.4D-01, 8.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.912768 6 C s 72 -17.892890 3 C s
101 -13.710257 4 C s 132 13.445192 5 C py
102 -10.658438 4 C px 130 9.808286 5 C s
160 9.573178 6 C px 126 7.553845 5 C s
274 -7.515586 10 S s 104 -7.079575 4 C pz
Vector 112 Occ=0.000000D+00 E= 6.011279D-01
MO Center= 1.4D-01, 2.3D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.788304 3 C s 274 12.510114 10 S s
160 -11.201844 6 C px 217 -10.971942 8 C s
101 8.639902 4 C s 188 -8.497223 7 C s
130 -6.871897 5 C s 159 -6.809816 6 C s
162 -6.624535 6 C pz 102 5.995986 4 C px
Vector 113 Occ=0.000000D+00 E= 6.166311D-01
MO Center= 3.8D-01, -1.2D-02, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.165569 10 S s 161 9.428894 6 C py
72 -9.080113 3 C s 97 -8.141087 4 C s
160 -7.951978 6 C px 213 -7.306552 8 C s
43 6.446147 2 O s 14 6.395134 1 C s
159 -6.423116 6 C s 68 -4.784089 3 C s
Vector 114 Occ=0.000000D+00 E= 6.460965D-01
MO Center= -1.3D+00, 1.3D+00, -7.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -12.671245 8 C s 72 12.010367 3 C s
188 -7.698031 7 C s 97 6.777811 4 C s
130 -6.195556 5 C s 68 -6.090938 3 C s
213 -5.385955 8 C s 219 -5.359752 8 C py
103 -4.601681 4 C py 126 -4.616702 5 C s
Vector 115 Occ=0.000000D+00 E= 6.617842D-01
MO Center= 8.2D-01, -2.6D-01, 5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 16.009904 10 S s 160 -13.954549 6 C px
161 13.129598 6 C py 217 -11.564938 8 C s
162 -8.149510 6 C pz 73 -7.597346 3 C px
184 -7.362314 7 C s 126 -6.872746 5 C s
97 6.788050 4 C s 267 6.724598 10 S s
Vector 116 Occ=0.000000D+00 E= 6.728222D-01
MO Center= 4.9D-02, 8.9D-01, 2.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.466498 8 C s 72 -3.148711 3 C s
14 -2.954294 1 C s 184 2.776827 7 C s
162 2.137681 6 C pz 188 2.107100 7 C s
274 -1.959013 10 S s 219 1.796979 8 C py
267 -1.706565 10 S s 73 -1.672197 3 C px
Vector 117 Occ=0.000000D+00 E= 6.762361D-01
MO Center= -1.7D+00, 1.3D+00, -6.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.950329 6 C s 72 7.683415 3 C s
217 -7.346464 8 C s 74 -4.941510 3 C py
274 -4.906376 10 S s 10 4.409216 1 C s
188 -3.427867 7 C s 126 3.364238 5 C s
103 2.081820 4 C py 11 -1.965005 1 C px
Vector 118 Occ=0.000000D+00 E= 6.835797D-01
MO Center= -1.8D+00, 9.9D-01, -1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.502220 6 C s 10 5.377191 1 C s
155 5.395536 6 C s 74 -4.849122 3 C py
101 -4.316449 4 C s 217 -4.087722 8 C s
102 -3.815185 4 C px 132 3.799175 5 C py
184 -3.323504 7 C s 43 3.297260 2 O s
Vector 119 Occ=0.000000D+00 E= 6.885408D-01
MO Center= 3.7D-01, 2.2D-01, 2.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.692941 6 C s 274 8.025290 10 S s
160 -5.075360 6 C px 126 -4.806410 5 C s
161 4.698897 6 C py 184 -4.067181 7 C s
72 -3.960578 3 C s 101 -3.149505 4 C s
132 3.120899 5 C py 342 -2.847988 15 H s
Vector 120 Occ=0.000000D+00 E= 6.887098D-01
MO Center= 1.4D-01, -3.3D-01, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.847696 6 C s 72 -8.087856 3 C s
126 -6.584537 5 C s 68 -6.372366 3 C s
97 5.768816 4 C s 132 4.447180 5 C py
217 3.939161 8 C s 101 -3.746915 4 C s
14 3.495267 1 C s 102 -3.097316 4 C px
Vector 121 Occ=0.000000D+00 E= 7.049331D-01
MO Center= -1.4D+00, 1.3D+00, -1.4D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -24.459476 8 C s 72 23.176020 3 C s
159 14.250403 6 C s 188 -13.275599 7 C s
10 12.539630 1 C s 74 -7.468575 3 C py
219 -7.275038 8 C py 68 -6.972427 3 C s
160 -6.411258 6 C px 130 -5.701845 5 C s
Vector 122 Occ=0.000000D+00 E= 7.084321D-01
MO Center= -2.2D+00, 1.3D+00, -7.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -15.805668 8 C s 72 15.510101 3 C s
10 9.650189 1 C s 159 8.805306 6 C s
188 -8.669333 7 C s 14 5.666184 1 C s
219 -5.111517 8 C py 74 -5.075357 3 C py
130 -4.703568 5 C s 311 -4.509991 12 H s
Vector 123 Occ=0.000000D+00 E= 7.169031D-01
MO Center= -5.5D-01, 3.4D-01, -8.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.604681 3 C s 217 -14.205923 8 C s
188 -8.691379 7 C s 130 -8.297664 5 C s
126 7.067919 5 C s 101 6.942051 4 C s
219 -6.947316 8 C py 97 -6.179003 4 C s
68 -4.991598 3 C s 74 -4.683728 3 C py
Vector 124 Occ=0.000000D+00 E= 7.277044D-01
MO Center= -3.1D-01, -3.1D-01, -3.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.803786 8 C s 72 16.696691 3 C s
159 12.622156 6 C s 188 -8.803134 7 C s
74 -7.307024 3 C py 126 5.045322 5 C s
219 -5.052304 8 C py 10 -4.288418 1 C s
160 -4.257665 6 C px 14 -3.753930 1 C s
Vector 125 Occ=0.000000D+00 E= 7.326209D-01
MO Center= -5.5D-01, 7.2D-01, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.061050 6 C s 213 -4.536753 8 C s
184 4.157136 7 C s 132 4.034228 5 C py
128 -3.792183 5 C py 101 -3.394876 4 C s
97 3.238717 4 C s 131 -3.246798 5 C px
12 3.058082 1 C py 301 -3.046497 11 H s
Vector 126 Occ=0.000000D+00 E= 7.420766D-01
MO Center= 2.2D-01, 1.3D-01, 5.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.743461 6 C s 274 7.153136 10 S s
217 -7.032977 8 C s 14 -6.778574 1 C s
161 5.895281 6 C py 10 -5.659585 1 C s
160 -4.125294 6 C px 103 3.799671 4 C py
101 -3.405233 4 C s 162 -3.367766 6 C pz
Vector 127 Occ=0.000000D+00 E= 7.442485D-01
MO Center= -3.0D-01, 9.7D-01, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.354937 6 C s 217 -16.785224 8 C s
102 -11.205359 4 C px 161 10.587445 6 C py
101 -10.406487 4 C s 74 -9.772850 3 C py
103 9.249048 4 C py 132 9.169545 5 C py
14 -8.657782 1 C s 274 8.417651 10 S s
Vector 128 Occ=0.000000D+00 E= 7.504876D-01
MO Center= -7.8D-02, 2.9D-01, -8.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.077536 6 C s 101 -16.966780 4 C s
132 16.912180 5 C py 72 -16.301520 3 C s
102 -15.993529 4 C px 74 -11.839124 3 C py
130 11.712902 5 C s 104 -10.659532 4 C pz
68 -9.777004 3 C s 14 8.916532 1 C s
Vector 129 Occ=0.000000D+00 E= 7.740563D-01
MO Center= -4.2D-01, 1.8D+00, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.370941 1 C s 74 -14.157101 3 C py
159 13.840707 6 C s 217 -13.416319 8 C s
103 10.912781 4 C py 10 10.593151 1 C s
68 -7.338204 3 C s 331 -6.191007 14 H s
188 -6.095927 7 C s 161 5.594763 6 C py
Vector 130 Occ=0.000000D+00 E= 7.767080D-01
MO Center= 1.7D-01, -2.2D-01, 1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.556229 8 C s 72 16.483248 3 C s
188 -9.725092 7 C s 159 8.938594 6 C s
160 -8.713636 6 C px 274 6.803002 10 S s
162 -5.887271 6 C pz 161 5.815059 6 C py
126 -5.374486 5 C s 219 -5.225475 8 C py
Vector 131 Occ=0.000000D+00 E= 7.867208D-01
MO Center= -3.4D-01, 2.9D-01, -2.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.201643 5 C s 155 -8.386139 6 C s
217 -7.777235 8 C s 274 7.415276 10 S s
160 -6.642735 6 C px 72 6.569393 3 C s
103 5.158890 4 C py 188 -5.116619 7 C s
161 4.177191 6 C py 162 -4.000627 6 C pz
Vector 132 Occ=0.000000D+00 E= 8.015183D-01
MO Center= 6.4D-01, -1.0D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.162603 3 C s 217 -19.420753 8 C s
188 -12.346275 7 C s 131 11.373757 5 C px
219 -9.727514 8 C py 160 -8.158268 6 C px
133 7.340466 5 C pz 159 7.168144 6 C s
342 -6.720983 15 H s 190 6.684945 7 C py
Vector 133 Occ=0.000000D+00 E= 8.041790D-01
MO Center= -6.1D-01, 1.6D-01, -4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.693680 8 C s 159 -19.835399 6 C s
72 -14.485526 3 C s 188 12.741794 7 C s
213 12.562787 8 C s 74 12.312974 3 C py
14 -10.707077 1 C s 274 -9.045929 10 S s
184 -8.881586 7 C s 10 -8.606061 1 C s
Vector 134 Occ=0.000000D+00 E= 8.106654D-01
MO Center= 4.5D-01, 9.6D-02, 2.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 12.625339 10 S s 161 11.490803 6 C py
213 9.044749 8 C s 160 -8.429361 6 C px
97 7.892145 4 C s 155 -6.452722 6 C s
68 -6.386151 3 C s 103 6.021219 4 C py
73 -5.703437 3 C px 14 -5.628768 1 C s
Vector 135 Occ=0.000000D+00 E= 8.209875D-01
MO Center= -5.8D-02, 2.8D-01, 2.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.033197 4 C s 68 -7.889780 3 C s
213 6.563135 8 C s 155 -6.352890 6 C s
274 4.590121 10 S s 72 -4.079650 3 C s
190 4.002006 7 C py 73 -3.840079 3 C px
128 -3.781442 5 C py 101 -3.686050 4 C s
Vector 136 Occ=0.000000D+00 E= 8.234408D-01
MO Center= 1.3D-01, 9.1D-02, -4.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.477667 4 C s 126 6.082217 5 C s
68 -6.023472 3 C s 190 4.994867 7 C py
213 3.884792 8 C s 267 -3.486775 10 S s
157 -3.305168 6 C py 155 -3.154658 6 C s
351 2.817449 16 H s 217 2.734963 8 C s
Vector 137 Occ=0.000000D+00 E= 8.374048D-01
MO Center= 1.4D-01, -9.3D-02, 7.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.896341 8 C s 274 10.226660 10 S s
161 9.083278 6 C py 101 -8.109336 4 C s
72 -7.819183 3 C s 126 -7.560111 5 C s
159 5.886973 6 C s 160 -5.545937 6 C px
130 5.282558 5 C s 102 -4.408603 4 C px
Vector 138 Occ=0.000000D+00 E= 8.398023D-01
MO Center= 7.4D-01, -7.3D-02, 4.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 8.801671 10 S s 161 7.396552 6 C py
217 -6.375533 8 C s 159 6.107477 6 C s
213 5.781096 8 C s 162 -4.688809 6 C pz
101 -4.449737 4 C s 160 -4.416536 6 C px
103 3.333036 4 C py 190 -3.093217 7 C py
Vector 139 Occ=0.000000D+00 E= 8.515473D-01
MO Center= 1.9D-01, 3.0D-01, 4.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.306825 3 C s 217 -24.985520 8 C s
188 -14.000298 7 C s 159 13.727047 6 C s
274 12.097218 10 S s 160 -11.911285 6 C px
68 11.570152 3 C s 74 -10.706522 3 C py
155 8.848989 6 C s 161 8.616217 6 C py
Vector 140 Occ=0.000000D+00 E= 8.696083D-01
MO Center= 1.2D+00, -1.1D+00, 7.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.038756 3 C s 184 10.598332 7 C s
217 -9.727491 8 C s 155 -8.920830 6 C s
274 -7.677317 10 S s 159 7.545590 6 C s
213 -6.800111 8 C s 126 5.864624 5 C s
74 -5.022770 3 C py 101 4.372379 4 C s
Vector 141 Occ=0.000000D+00 E= 8.729461D-01
MO Center= 1.9D-01, -6.4D-01, 2.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.520909 6 C s 217 -5.818035 8 C s
213 5.139670 8 C s 101 -4.925777 4 C s
10 -4.854213 1 C s 102 -4.792298 4 C px
74 -4.541861 3 C py 155 -4.458068 6 C s
97 -4.425748 4 C s 267 -4.384062 10 S s
Vector 142 Occ=0.000000D+00 E= 8.868377D-01
MO Center= -5.2D-02, 5.2D-01, -1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.615145 6 C s 217 -4.756158 8 C s
74 -4.248993 3 C py 10 -3.455617 1 C s
103 2.727915 4 C py 102 -2.374573 4 C px
43 2.350560 2 O s 188 -1.839175 7 C s
161 1.742273 6 C py 97 1.689999 4 C s
Vector 143 Occ=0.000000D+00 E= 9.066294D-01
MO Center= -1.3D+00, 1.5D+00, -6.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.874221 6 C s 10 17.178967 1 C s
43 -10.518041 2 O s 102 9.567528 4 C px
74 8.964182 3 C py 101 8.392435 4 C s
132 -8.131653 5 C py 72 6.779382 3 C s
130 -6.496978 5 C s 104 6.250499 4 C pz
Vector 144 Occ=0.000000D+00 E= 9.092319D-01
MO Center= 1.7D-01, 4.0D-01, 9.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.617726 3 C s 155 -9.209428 6 C s
159 -6.560495 6 C s 102 5.803497 4 C px
10 5.635639 1 C s 132 -5.387947 5 C py
97 -4.793355 4 C s 215 -4.134090 8 C py
104 3.942995 4 C pz 130 -3.763661 5 C s
Vector 145 Occ=0.000000D+00 E= 9.386189D-01
MO Center= 5.8D-01, -4.6D-01, 4.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.687704 8 C s 72 -6.060886 3 C s
68 -6.007414 3 C s 10 -5.576933 1 C s
43 4.661859 2 O s 98 -4.374167 4 C px
217 4.231191 8 C s 128 3.884491 5 C py
186 -3.274671 7 C py 215 -3.275146 8 C py
Vector 146 Occ=0.000000D+00 E= 9.424121D-01
MO Center= 4.4D-01, -2.0D-01, 4.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.990014 6 C s 217 -8.151493 8 C s
68 5.849299 3 C s 72 4.923412 3 C s
213 -4.837267 8 C s 10 4.766516 1 C s
98 4.594625 4 C px 184 3.894705 7 C s
126 -3.865955 5 C s 43 -3.716639 2 O s
Vector 147 Occ=0.000000D+00 E= 9.530747D-01
MO Center= 5.0D-01, 9.9D-02, 4.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -10.727745 8 C s 126 9.774027 5 C s
184 9.157217 7 C s 97 -8.782630 4 C s
155 -6.212826 6 C s 72 5.906315 3 C s
10 -4.968832 1 C s 68 4.852771 3 C s
217 -4.301513 8 C s 130 -3.893106 5 C s
Vector 148 Occ=0.000000D+00 E= 9.741957D-01
MO Center= 5.4D-01, -1.2D+00, 8.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.939387 6 C s 217 -14.086283 8 C s
72 9.545136 3 C s 188 -6.575056 7 C s
74 -5.779698 3 C py 68 5.249209 3 C s
155 -4.793154 6 C s 43 -4.502350 2 O s
10 4.224220 1 C s 184 3.459921 7 C s
Vector 149 Occ=0.000000D+00 E= 9.851898D-01
MO Center= 2.3D-01, -4.6D-01, 3.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.507913 8 C s 159 -4.438300 6 C s
72 -4.392127 3 C s 213 3.615182 8 C s
188 3.567751 7 C s 246 -3.179528 9 O s
155 2.847786 6 C s 184 -2.696639 7 C s
74 2.437160 3 C py 216 -2.306809 8 C pz
Vector 150 Occ=0.000000D+00 E= 9.944699D-01
MO Center= -3.8D-01, 5.9D-02, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.737894 3 C s 213 6.439278 8 C s
184 -5.138688 7 C s 217 -3.689963 8 C s
215 -3.499346 8 C py 159 3.133688 6 C s
68 3.015741 3 C s 155 2.990008 6 C s
214 2.662558 8 C px 185 2.537651 7 C px
Vector 151 Occ=0.000000D+00 E= 1.006428D+00
MO Center= -1.7D+00, 1.1D+00, -1.1D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.990008 3 C s 217 -4.070421 8 C s
213 3.996011 8 C s 101 3.739257 4 C s
10 3.716841 1 C s 68 3.314137 3 C s
43 -2.683528 2 O s 274 -2.499643 10 S s
188 -2.475278 7 C s 184 -2.357796 7 C s
Vector 152 Occ=0.000000D+00 E= 1.021482D+00
MO Center= -1.1D-01, 1.1D-01, -1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.777807 3 C s 68 13.771799 3 C s
159 13.178434 6 C s 217 -12.434199 8 C s
97 -7.749577 4 C s 43 -6.871195 2 O s
10 6.564180 1 C s 213 6.546478 8 C s
188 -6.395254 7 C s 74 -5.413411 3 C py
Vector 153 Occ=0.000000D+00 E= 1.029201D+00
MO Center= -1.7D-01, 1.9D-01, -1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.526476 3 C s 217 -9.233361 8 C s
10 7.647379 1 C s 101 6.850430 4 C s
188 -5.948102 7 C s 184 -5.417110 7 C s
43 -5.342933 2 O s 130 -4.327385 5 C s
132 -3.957026 5 C py 160 -3.900172 6 C px
Vector 154 Occ=0.000000D+00 E= 1.045376D+00
MO Center= 2.8D-02, 3.5D-01, 3.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.090070 3 C s 70 -7.906229 3 C py
97 7.932544 4 C s 43 7.422496 2 O s
159 -6.243460 6 C s 155 6.140473 6 C s
213 -6.032336 8 C s 98 -4.145344 4 C px
217 4.100635 8 C s 73 3.984304 3 C px
Vector 155 Occ=0.000000D+00 E= 1.068972D+00
MO Center= 5.5D-01, -1.8D-01, 4.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.939430 3 C s 184 -15.639738 7 C s
217 -14.597743 8 C s 126 11.321203 5 C s
159 10.197763 6 C s 188 -8.493520 7 C s
156 -8.420164 6 C px 157 -7.290619 6 C py
68 7.009926 3 C s 128 -6.169290 5 C py
Vector 156 Occ=0.000000D+00 E= 1.085176D+00
MO Center= -8.8D-02, 3.6D-01, -1.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.043110 3 C s 217 -11.281296 8 C s
70 -8.965227 3 C py 97 7.962750 4 C s
188 -7.499291 7 C s 215 -7.415381 8 C py
213 -6.968639 8 C s 101 6.912854 4 C s
130 -6.491525 5 C s 184 -5.608740 7 C s
Vector 157 Occ=0.000000D+00 E= 1.089907D+00
MO Center= -3.7D-01, 3.7D-01, -2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.007623 3 C s 217 -16.486224 8 C s
101 13.033533 4 C s 188 -11.748013 7 C s
130 -11.685553 5 C s 97 10.115860 4 C s
126 -9.695628 5 C s 132 -8.560510 5 C py
69 -8.393642 3 C px 219 -8.098602 8 C py
Vector 158 Occ=0.000000D+00 E= 1.106552D+00
MO Center= 1.4D-01, -4.2D-02, 1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.722139 4 C s 215 -6.290255 8 C py
186 5.705661 7 C py 214 -4.745596 8 C px
246 -4.768287 9 O s 10 -4.199573 1 C s
99 -3.943826 4 C py 127 3.859867 5 C px
126 -3.814559 5 C s 98 -3.637439 4 C px
Vector 159 Occ=0.000000D+00 E= 1.139927D+00
MO Center= -7.6D-01, 2.1D-01, -4.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 9.931668 8 C py 213 9.675589 8 C s
70 9.529445 3 C py 97 -7.538133 4 C s
185 -5.935462 7 C px 10 5.188275 1 C s
43 -5.078110 2 O s 157 -4.912811 6 C py
69 4.657502 3 C px 98 3.999372 4 C px
Vector 160 Occ=0.000000D+00 E= 1.151559D+00
MO Center= -1.0D+00, 8.3D-01, -5.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.276838 3 C s 217 -3.759236 8 C s
214 2.944854 8 C px 246 2.289814 9 O s
188 -2.028815 7 C s 71 -1.956921 3 C pz
68 -1.741053 3 C s 159 1.738634 6 C s
98 -1.720987 4 C px 69 -1.617420 3 C px
Vector 161 Occ=0.000000D+00 E= 1.163408D+00
MO Center= 3.7D-01, 4.1D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.260518 5 C s 274 4.877439 10 S s
97 -3.739698 4 C s 217 -3.677730 8 C s
160 -3.263728 6 C px 155 -3.049920 6 C s
161 2.974898 6 C py 184 -2.979144 7 C s
68 2.902727 3 C s 99 2.840976 4 C py
Vector 162 Occ=0.000000D+00 E= 1.170425D+00
MO Center= -1.2D+00, 8.3D-01, -6.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.213369 7 C s 214 -7.954055 8 C px
68 7.367623 3 C s 97 -6.532000 4 C s
217 6.440655 8 C s 72 -6.160060 3 C s
246 -5.606035 9 O s 216 -5.365652 8 C pz
70 -5.296920 3 C py 213 -4.644841 8 C s
Vector 163 Occ=0.000000D+00 E= 1.181142D+00
MO Center= -3.7D-01, 1.2D+00, -9.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.813614 7 C s 126 -4.024827 5 C s
99 -3.521816 4 C py 274 -3.457062 10 S s
97 3.051974 4 C s 217 2.863634 8 C s
214 -2.442704 8 C px 10 2.263803 1 C s
161 -2.274961 6 C py 160 2.244674 6 C px
Vector 164 Occ=0.000000D+00 E= 1.189964D+00
MO Center= -3.9D-01, 7.0D-01, -6.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.915050 3 C s 97 -10.559039 4 C s
155 -9.001215 6 C s 126 6.802840 5 C s
99 6.488477 4 C py 213 -6.385307 8 C s
274 4.732007 10 S s 70 -4.423288 3 C py
184 4.318218 7 C s 161 4.064102 6 C py
Vector 165 Occ=0.000000D+00 E= 1.221379D+00
MO Center= -8.4D-01, 6.2D-01, -5.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.711731 3 C s 43 -2.651806 2 O s
97 -2.265669 4 C s 159 -2.075857 6 C s
10 2.045732 1 C s 217 1.909841 8 C s
213 -1.568340 8 C s 74 1.557571 3 C py
126 1.561845 5 C s 216 -1.363297 8 C pz
Vector 166 Occ=0.000000D+00 E= 1.235018D+00
MO Center= -1.4D+00, 1.4D+00, -7.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.450669 8 C s 68 6.523716 3 C s
159 -5.925141 6 C s 43 -5.324442 2 O s
74 5.313031 3 C py 188 4.790905 7 C s
72 -4.462095 3 C s 126 -4.332774 5 C s
160 3.918245 6 C px 157 3.612233 6 C py
Vector 167 Occ=0.000000D+00 E= 1.240647D+00
MO Center= -1.0D+00, 9.0D-01, -5.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.277944 8 C s 159 -3.190090 6 C s
68 3.155169 3 C s 184 2.608237 7 C s
188 2.400455 7 C s 72 -2.295943 3 C s
160 2.260226 6 C px 274 -2.195448 10 S s
126 2.099936 5 C s 161 -1.880660 6 C py
Vector 168 Occ=0.000000D+00 E= 1.259595D+00
MO Center= -2.4D-01, 7.5D-01, -6.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.242288 3 C s 97 -16.104949 4 C s
213 -14.867575 8 C s 155 -14.172789 6 C s
184 13.112133 7 C s 126 10.530466 5 C s
127 -6.950932 5 C px 156 6.749688 6 C px
99 5.865917 4 C py 186 5.738664 7 C py
Vector 169 Occ=0.000000D+00 E= 1.266304D+00
MO Center= -9.3D-01, 1.1D+00, -6.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.250637 5 C s 184 11.740350 7 C s
159 -11.566584 6 C s 155 -10.691667 6 C s
68 10.537783 3 C s 97 -9.971999 4 C s
217 8.530214 8 C s 157 -6.984742 6 C py
186 6.845889 7 C py 102 5.714415 4 C px
Vector 170 Occ=0.000000D+00 E= 1.280948D+00
MO Center= -1.8D+00, 9.6D-01, -1.1D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.804297 7 C s 213 -7.287468 8 C s
72 6.544593 3 C s 126 3.643783 5 C s
155 -3.606304 6 C s 186 3.300143 7 C py
161 -3.248050 6 C py 274 -3.248155 10 S s
101 3.190534 4 C s 246 3.137962 9 O s
Vector 171 Occ=0.000000D+00 E= 1.304253D+00
MO Center= -5.0D-01, -1.0D-01, -3.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.822193 7 C s 126 17.105844 5 C s
155 -14.781209 6 C s 97 -13.069314 4 C s
68 8.226433 3 C s 213 -7.734578 8 C s
186 7.244305 7 C py 39 6.691436 2 O s
99 6.650963 4 C py 214 -6.418156 8 C px
Vector 172 Occ=0.000000D+00 E= 1.307616D+00
MO Center= -6.1D-01, 2.2D-01, -2.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 32.937307 8 C s 155 28.948357 6 C s
126 -27.044310 5 C s 97 26.782512 4 C s
184 -25.960788 7 C s 68 -25.208343 3 C s
186 -12.625569 7 C py 70 11.542970 3 C py
99 -11.419331 4 C py 214 10.954172 8 C px
Vector 173 Occ=0.000000D+00 E= 1.321456D+00
MO Center= -5.2D-01, 4.4D-01, -3.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.692146 8 C s 126 -5.152889 5 C s
68 -2.795421 3 C s 214 2.564477 8 C px
128 2.426679 5 C py 246 2.398949 9 O s
157 2.165766 6 C py 187 2.051620 7 C pz
155 1.961491 6 C s 185 1.912861 7 C px
Vector 174 Occ=0.000000D+00 E= 1.332004D+00
MO Center= -1.2D-02, 1.3D-01, -6.5D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.715850 4 C s 184 -16.266460 7 C s
155 9.991884 6 C s 213 7.176089 8 C s
99 -6.135328 4 C py 156 -5.445200 6 C px
68 -5.389295 3 C s 186 -5.021379 7 C py
126 -4.272067 5 C s 127 4.202512 5 C px
Vector 175 Occ=0.000000D+00 E= 1.354402D+00
MO Center= -9.9D-01, 2.3D-01, -5.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -16.824098 5 C s 72 15.604173 3 C s
217 -13.043396 8 C s 213 11.204765 8 C s
155 10.912554 6 C s 188 -8.376857 7 C s
97 8.329922 4 C s 99 -6.150269 4 C py
127 6.088608 5 C px 68 -5.943550 3 C s
Vector 176 Occ=0.000000D+00 E= 1.368339D+00
MO Center= -6.8D-01, 5.1D-01, -4.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.718551 7 C s 159 -2.362635 6 C s
213 -2.270314 8 C s 72 1.879166 3 C s
101 1.803299 4 C s 10 1.624223 1 C s
98 -1.572348 4 C px 97 -1.548917 4 C s
102 1.358051 4 C px 156 1.355633 6 C px
Vector 177 Occ=0.000000D+00 E= 1.372811D+00
MO Center= -1.3D+00, 2.7D-01, -9.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.752653 5 C s 213 -4.531095 8 C s
217 4.473988 8 C s 159 -4.259154 6 C s
72 -4.018103 3 C s 155 -3.332139 6 C s
98 -2.645965 4 C px 218 2.497008 8 C px
127 -2.359447 5 C px 70 -2.296978 3 C py
Vector 178 Occ=0.000000D+00 E= 1.378995D+00
MO Center= -1.7D-01, -2.6D-02, -9.6D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.557329 4 C s 126 -9.590552 5 C s
184 -8.118332 7 C s 213 7.671791 8 C s
155 -5.838591 6 C s 214 4.779791 8 C px
10 -4.279958 1 C s 99 -4.105858 4 C py
242 3.539595 9 O s 216 3.380954 8 C pz
Vector 179 Occ=0.000000D+00 E= 1.382146D+00
MO Center= -4.2D-01, 5.6D-02, -2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.862349 6 C s 185 -6.794641 7 C px
97 -6.710057 4 C s 10 -6.083542 1 C s
215 5.547501 8 C py 184 5.432547 7 C s
68 -5.338019 3 C s 43 5.082880 2 O s
159 4.923385 6 C s 187 -4.372961 7 C pz
Vector 180 Occ=0.000000D+00 E= 1.403521D+00
MO Center= -5.0D-01, 4.5D-01, -2.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.107580 1 C s 72 6.505520 3 C s
242 -4.554590 9 O s 217 -3.526134 8 C s
215 -3.106421 8 C py 130 -3.060766 5 C s
101 2.808349 4 C s 185 2.768244 7 C px
43 -2.691280 2 O s 97 -2.583163 4 C s
Vector 181 Occ=0.000000D+00 E= 1.413287D+00
MO Center= -4.1D-01, 4.7D-01, -1.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.780915 4 C s 10 -6.437575 1 C s
14 -5.853142 1 C s 72 5.351641 3 C s
98 -5.181298 4 C px 126 4.954319 5 C s
242 4.951640 9 O s 215 4.659955 8 C py
68 -4.499227 3 C s 159 -4.285531 6 C s
Vector 182 Occ=0.000000D+00 E= 1.423972D+00
MO Center= -4.8D-01, 5.0D-01, -1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.011014 3 C s 155 -12.950154 6 C s
159 9.435997 6 C s 217 -8.315758 8 C s
184 7.395187 7 C s 97 -7.078030 4 C s
69 6.656560 3 C px 72 6.453806 3 C s
14 -4.602001 1 C s 98 4.580677 4 C px
Vector 183 Occ=0.000000D+00 E= 1.448363D+00
MO Center= -6.7D-01, 7.1D-01, -3.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.709080 3 C s 213 -9.230408 8 C s
184 7.736702 7 C s 217 6.217478 8 C s
155 -4.869060 6 C s 274 -4.320948 10 S s
72 -3.971325 3 C s 188 3.962263 7 C s
186 3.751310 7 C py 214 -3.637221 8 C px
Vector 184 Occ=0.000000D+00 E= 1.459480D+00
MO Center= -8.1D-01, 5.2D-01, -4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.962778 3 C s 98 5.118072 4 C px
10 4.990336 1 C s 39 -4.411081 2 O s
155 -4.236124 6 C s 128 -4.156689 5 C py
213 -3.931226 8 C s 43 -3.451103 2 O s
14 3.431038 1 C s 100 3.354142 4 C pz
Vector 185 Occ=0.000000D+00 E= 1.464719D+00
MO Center= 8.1D-01, -7.9D-01, 8.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.471496 5 C s 184 8.462330 7 C s
155 -6.053544 6 C s 274 -5.031626 10 S s
72 4.901739 3 C s 98 -4.876621 4 C px
101 3.685449 4 C s 128 3.698806 5 C py
161 -3.500017 6 C py 127 -3.371404 5 C px
Vector 186 Occ=0.000000D+00 E= 1.473835D+00
MO Center= 4.2D-01, 5.2D-01, 2.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.836395 6 C s 217 9.484780 8 C s
72 -8.783736 3 C s 184 -8.710425 7 C s
213 -7.455337 8 C s 10 -7.307432 1 C s
97 6.501620 4 C s 159 -6.489292 6 C s
98 -6.268059 4 C px 128 5.420079 5 C py
Vector 187 Occ=0.000000D+00 E= 1.480558D+00
MO Center= -8.7D-01, 7.8D-01, -3.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.037136 3 C s 126 19.468378 5 C s
97 -15.597967 4 C s 155 -14.868093 6 C s
184 13.093341 7 C s 213 -9.941573 8 C s
242 -9.719700 9 O s 214 -9.586575 8 C px
70 -8.461324 3 C py 99 8.031288 4 C py
Vector 188 Occ=0.000000D+00 E= 1.492035D+00
MO Center= -8.6D-01, 5.8D-01, -5.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.491641 4 C s 217 7.743555 8 C s
72 -6.832888 3 C s 68 -5.869964 3 C s
213 -5.836932 8 C s 39 5.570816 2 O s
70 -5.071642 3 C py 188 4.949981 7 C s
184 4.717124 7 C s 274 -3.478404 10 S s
Vector 189 Occ=0.000000D+00 E= 1.499843D+00
MO Center= -6.0D-01, 3.7D-01, -3.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.364954 6 C s 184 -14.285656 7 C s
68 -11.950578 3 C s 126 -10.519757 5 C s
213 9.280267 8 C s 70 8.969670 3 C py
214 7.781967 8 C px 186 -6.346611 7 C py
242 5.545418 9 O s 216 5.395169 8 C pz
Vector 190 Occ=0.000000D+00 E= 1.510165D+00
MO Center= 6.1D-01, -4.5D-01, 3.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.188969 7 C s 68 10.033700 3 C s
155 -10.021399 6 C s 126 6.930228 5 C s
97 -6.093675 4 C s 274 5.799958 10 S s
156 5.052348 6 C px 185 4.065637 7 C px
159 -3.845862 6 C s 72 -3.794547 3 C s
Vector 191 Occ=0.000000D+00 E= 1.519029D+00
MO Center= -1.6D-01, 1.7D-01, 7.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.018022 4 C s 126 -6.935489 5 C s
213 -6.386998 8 C s 72 -5.567037 3 C s
155 4.728639 6 C s 217 4.500760 8 C s
99 -3.740491 4 C py 127 3.716497 5 C px
185 -3.364441 7 C px 68 -2.895711 3 C s
Vector 192 Occ=0.000000D+00 E= 1.530761D+00
MO Center= -3.9D-01, 1.0D+00, -2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.864577 7 C s 97 10.962013 4 C s
72 -9.650547 3 C s 155 -9.496408 6 C s
101 -7.207615 4 C s 213 -7.219432 8 C s
132 6.546839 5 C py 14 -5.454453 1 C s
130 5.385213 5 C s 68 -5.116910 3 C s
Vector 193 Occ=0.000000D+00 E= 1.533667D+00
MO Center= 6.5D-02, 5.6D-01, -2.8D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.339301 4 C s 213 -10.873672 8 C s
126 -8.820434 5 C s 155 8.515268 6 C s
127 5.869688 5 C px 99 -5.683642 4 C py
128 -4.257210 5 C py 39 -4.153923 2 O s
184 -4.134287 7 C s 156 -4.064835 6 C px
Vector 194 Occ=0.000000D+00 E= 1.557615D+00
MO Center= 2.2D-01, 6.5D-01, 1.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -17.060432 6 C s 126 16.733359 5 C s
217 -13.057406 8 C s 72 11.385186 3 C s
159 10.114474 6 C s 68 -9.173131 3 C s
74 -6.936065 3 C py 188 -6.634332 7 C s
157 -6.168757 6 C py 128 -4.626034 5 C py
Vector 195 Occ=0.000000D+00 E= 1.575205D+00
MO Center= -1.2D+00, 4.8D-01, -6.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.234962 3 C s 97 -13.369316 4 C s
126 10.179303 5 C s 72 -9.606732 3 C s
217 8.664117 8 C s 157 -8.472883 6 C py
214 -7.807021 8 C px 69 7.024168 3 C px
128 -6.714728 5 C py 213 -6.480951 8 C s
Vector 196 Occ=0.000000D+00 E= 1.578493D+00
MO Center= -1.8D+00, 1.0D+00, -1.1D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.954371 3 C s 97 -10.413032 4 C s
217 9.342391 8 C s 72 -7.627412 3 C s
159 -7.460199 6 C s 126 6.381226 5 C s
157 -5.405233 6 C py 188 5.077947 7 C s
214 -4.716579 8 C px 69 4.398266 3 C px
Vector 197 Occ=0.000000D+00 E= 1.598294D+00
MO Center= -1.5D+00, 1.4D+00, -8.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.347573 6 C s 217 -8.650549 8 C s
74 -6.890047 3 C py 126 6.743199 5 C s
97 -5.879617 4 C s 102 -5.819549 4 C px
128 -5.809648 5 C py 98 5.662986 4 C px
101 -5.231778 4 C s 184 -5.223999 7 C s
Vector 198 Occ=0.000000D+00 E= 1.605097D+00
MO Center= 1.6D-01, 5.9D-01, 1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.792749 3 C s 126 -8.325166 5 C s
217 6.968996 8 C s 159 -5.988917 6 C s
14 -5.221672 1 C s 184 -4.562972 7 C s
215 -4.332281 8 C py 131 -4.198559 5 C px
155 4.150001 6 C s 132 -4.017231 5 C py
Vector 199 Occ=0.000000D+00 E= 1.621954D+00
MO Center= -6.5D-01, 9.6D-01, -3.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 15.530425 3 C py 213 11.552252 8 C s
39 -10.897506 2 O s 215 8.946310 8 C py
72 -8.163949 3 C s 217 8.093411 8 C s
98 7.430981 4 C px 128 -6.652091 5 C py
43 -6.440563 2 O s 10 6.392046 1 C s
Vector 200 Occ=0.000000D+00 E= 1.639733D+00
MO Center= -7.7D-01, 5.9D-01, -4.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.538256 1 C s 126 -10.711408 5 C s
155 8.718828 6 C s 242 -7.324213 9 O s
214 -6.572328 8 C px 39 6.168298 2 O s
69 6.067795 3 C px 184 -5.547572 7 C s
72 4.432812 3 C s 216 -4.398704 8 C pz
Vector 201 Occ=0.000000D+00 E= 1.651966D+00
MO Center= -6.6D-01, 7.4D-01, -3.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.067542 1 C s 184 -12.361011 7 C s
159 -11.004053 6 C s 213 7.515562 8 C s
43 -6.983325 2 O s 217 6.361560 8 C s
242 6.083515 9 O s 214 5.889686 8 C px
103 -5.623340 4 C py 101 5.574608 4 C s
Vector 202 Occ=0.000000D+00 E= 1.665738D+00
MO Center= 4.6D-01, 8.0D-02, 4.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.750044 6 C s 102 -3.664065 4 C px
132 3.259016 5 C py 213 3.123106 8 C s
214 3.062692 8 C px 101 -2.685560 4 C s
74 -2.553367 3 C py 186 -2.527410 7 C py
267 -2.531997 10 S s 68 -2.241932 3 C s
Vector 203 Occ=0.000000D+00 E= 1.684266D+00
MO Center= -4.8D-01, 2.4D-02, -4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.349725 7 C s 10 12.503931 1 C s
213 -12.081367 8 C s 159 9.629198 6 C s
14 7.374523 1 C s 68 6.976242 3 C s
267 -5.989400 10 S s 155 -5.586209 6 C s
74 -5.378968 3 C py 101 -4.867977 4 C s
Vector 204 Occ=0.000000D+00 E= 1.689970D+00
MO Center= 4.1D-01, -7.5D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.438613 6 C s 213 15.786207 8 C s
184 -13.626748 7 C s 68 -9.419585 3 C s
267 -8.292187 10 S s 217 7.723539 8 C s
97 7.497703 4 C s 126 -6.773886 5 C s
160 6.157425 6 C px 161 -5.868902 6 C py
Vector 205 Occ=0.000000D+00 E= 1.700170D+00
MO Center= -4.9D-01, 2.9D-01, -2.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.231436 3 C s 184 7.827731 7 C s
97 -7.211412 4 C s 155 -6.874949 6 C s
126 6.793486 5 C s 213 -5.605506 8 C s
10 4.461017 1 C s 72 3.929379 3 C s
43 -3.344983 2 O s 157 -2.852188 6 C py
Vector 206 Occ=0.000000D+00 E= 1.714123D+00
MO Center= -1.5D-01, 1.3D-01, -1.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 24.046482 4 C s 213 23.859653 8 C s
126 -15.645759 5 C s 184 -15.173069 7 C s
68 -13.405729 3 C s 155 12.508514 6 C s
10 11.006127 1 C s 274 9.472405 10 S s
161 9.220310 6 C py 214 9.229148 8 C px
Vector 207 Occ=0.000000D+00 E= 1.725057D+00
MO Center= -1.9D-01, 8.3D-01, -8.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.722658 7 C s 10 9.318320 1 C s
68 -6.488714 3 C s 159 -6.007559 6 C s
126 -5.283076 5 C s 6 -4.488116 1 C s
155 -4.431005 6 C s 215 3.935602 8 C py
213 -3.845258 8 C s 102 3.378993 4 C px
Vector 208 Occ=0.000000D+00 E= 1.731537D+00
MO Center= -7.7D-01, 9.4D-01, -4.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 27.474606 3 C s 213 -22.157465 8 C s
97 -21.133608 4 C s 184 20.589769 7 C s
126 18.095750 5 C s 10 15.927111 1 C s
155 -15.138974 6 C s 72 13.133888 3 C s
217 -11.280759 8 C s 69 8.706010 3 C px
Vector 209 Occ=0.000000D+00 E= 1.790634D+00
MO Center= 5.1D-02, 1.4D-02, 4.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.286666 7 C s 217 -12.513289 8 C s
155 -12.289090 6 C s 97 -11.560109 4 C s
72 10.899406 3 C s 126 10.568828 5 C s
213 -9.948622 8 C s 68 9.354014 3 C s
159 9.151392 6 C s 188 -6.075116 7 C s
Vector 210 Occ=0.000000D+00 E= 1.795918D+00
MO Center= -1.9D+00, 1.6D+00, -1.1D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.307854 1 C s 97 -11.069708 4 C s
6 -10.824379 1 C s 27 -7.315874 1 C dyy
69 6.895297 3 C px 68 6.659782 3 C s
43 -6.386086 2 O s 29 -6.254490 1 C dzz
98 5.333588 4 C px 24 -5.295545 1 C dxx
Vector 211 Occ=0.000000D+00 E= 1.842752D+00
MO Center= -1.1D+00, 5.8D-01, -6.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.585434 3 C s 213 -15.129910 8 C s
70 -9.515625 3 C py 215 -8.912859 8 C py
72 8.811813 3 C s 97 -8.661491 4 C s
155 -8.459497 6 C s 126 8.081698 5 C s
184 7.798016 7 C s 242 -7.430535 9 O s
Vector 212 Occ=0.000000D+00 E= 1.859742D+00
MO Center= 7.6D-01, -4.4D-01, 4.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.369185 3 C s 126 3.916727 5 C s
213 -3.745479 8 C s 217 -3.693914 8 C s
186 3.472241 7 C py 190 3.243706 7 C py
350 3.016709 16 H s 131 2.880545 5 C px
351 2.821661 16 H s 188 -2.486337 7 C s
Vector 213 Occ=0.000000D+00 E= 1.902141D+00
MO Center= 1.3D+00, -1.2D+00, 7.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.250123 3 C s 217 -9.504281 8 C s
188 -5.477199 7 C s 160 -4.275270 6 C px
213 -4.066401 8 C s 159 3.515036 6 C s
219 -3.293200 8 C py 128 3.216436 5 C py
215 -3.214415 8 C py 74 -3.145514 3 C py
Vector 214 Occ=0.000000D+00 E= 1.941283D+00
MO Center= 6.0D-01, -1.3D+00, 3.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.109743 7 C s 155 -7.057841 6 C s
97 -5.944673 4 C s 68 5.352725 3 C s
213 -5.242075 8 C s 156 4.759599 6 C px
185 4.453373 7 C px 126 3.780394 5 C s
214 -3.745793 8 C px 242 -3.478647 9 O s
Vector 215 Occ=0.000000D+00 E= 1.964749D+00
MO Center= 4.9D-01, -9.8D-01, 2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 3.282669 10 S s 97 -2.868821 4 C s
217 -2.642609 8 C s 159 2.313851 6 C s
160 -2.251676 6 C px 161 2.124635 6 C py
200 -2.004568 7 C dxz 68 1.825619 3 C s
281 -1.734915 10 S px 184 1.540108 7 C s
Vector 216 Occ=0.000000D+00 E= 1.982809D+00
MO Center= -1.1D+00, 8.7D-02, -7.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.189886 10 S s 10 -1.735095 1 C s
97 -1.520914 4 C s 231 -1.514141 8 C dyz
14 -1.483949 1 C s 68 1.322687 3 C s
198 -1.243426 7 C dxx 39 1.150259 2 O s
173 1.100142 6 C dyz 126 1.093026 5 C s
Vector 217 Occ=0.000000D+00 E= 2.038441D+00
MO Center= 9.8D-01, -8.2D-01, 6.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.160306 8 C s 184 -6.383674 7 C s
70 5.437201 3 C py 126 5.337036 5 C s
157 -5.142999 6 C py 215 4.618079 8 C py
217 4.550053 8 C s 72 -4.387652 3 C s
185 -4.213271 7 C px 128 -3.923400 5 C py
Vector 218 Occ=0.000000D+00 E= 2.068478D+00
MO Center= 1.7D-01, -6.3D-03, 1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.390681 6 C s 274 -4.004452 10 S s
155 3.696491 6 C s 217 -3.623098 8 C s
72 3.500069 3 C s 184 -3.501726 7 C s
126 -3.195824 5 C s 157 2.887072 6 C py
340 2.499845 15 H s 142 -2.462761 5 C dxz
Vector 219 Occ=0.000000D+00 E= 2.076406D+00
MO Center= 1.7D-01, -9.5D-02, 2.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.179338 7 C s 159 5.812305 6 C s
155 4.929794 6 C s 274 -4.248580 10 S s
68 -3.901345 3 C s 213 3.914437 8 C s
340 2.845690 15 H s 156 -2.766206 6 C px
186 -2.679118 7 C py 74 -2.555148 3 C py
Vector 220 Occ=0.000000D+00 E= 2.095353D+00
MO Center= 5.5D-01, 1.7D-01, 3.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.210277 6 C dxy 155 6.142590 6 C s
217 -5.285700 8 C s 184 -4.950566 7 C s
72 4.572088 3 C s 126 -4.002713 5 C s
173 3.906678 6 C dyz 141 3.801498 5 C dxy
159 3.819921 6 C s 70 3.558096 3 C py
Vector 221 Occ=0.000000D+00 E= 2.125544D+00
MO Center= 8.2D-03, -1.6D-02, -1.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.140090 6 C dxy 213 -5.150558 8 C s
340 -4.872032 15 H s 70 -4.508026 3 C py
141 3.802950 5 C dxy 173 3.686670 6 C dyz
350 -3.663209 16 H s 199 3.504974 7 C dxy
155 3.459807 6 C s 217 -3.332843 8 C s
Vector 222 Occ=0.000000D+00 E= 2.140033D+00
MO Center= 7.7D-01, 9.7D-01, 5.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -12.256130 5 C s 97 11.335823 4 C s
68 -7.739143 3 C s 155 5.977993 6 C s
99 -5.473140 4 C py 143 -4.979960 5 C dyy
127 4.588859 5 C px 113 4.463155 4 C dxz
213 4.474809 8 C s 184 -3.833306 7 C s
Vector 223 Occ=0.000000D+00 E= 2.191805D+00
MO Center= -1.4D+00, 1.3D+00, -8.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.856881 4 C s 126 -1.734234 5 C s
26 -1.345586 1 C dxz 68 -1.189195 3 C s
217 -1.162096 8 C s 113 1.149782 4 C dxz
170 1.084003 6 C dxy 24 1.004644 1 C dxx
231 0.932446 8 C dyz 55 -0.916394 2 O dxz
Vector 224 Occ=0.000000D+00 E= 2.251717D+00
MO Center= -6.5D-01, 3.6D-01, -3.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.943700 3 C s 97 8.966216 4 C s
184 -8.899992 7 C s 217 -8.659038 8 C s
126 -8.106306 5 C s 155 7.474346 6 C s
214 6.036230 8 C px 188 -5.656019 7 C s
70 5.131252 3 C py 43 -4.982463 2 O s
Vector 225 Occ=0.000000D+00 E= 2.299323D+00
MO Center= 1.6D+00, -1.2D+00, 8.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.253689 5 C s 340 -5.253925 15 H s
140 4.660101 5 C dxx 142 4.550165 5 C dxz
172 -4.119714 6 C dyy 114 -3.929375 4 C dyy
159 3.867938 6 C s 93 -3.520970 4 C s
169 -3.335871 6 C dxx 330 3.164249 14 H s
Vector 226 Occ=0.000000D+00 E= 2.352975D+00
MO Center= 8.2D-01, -5.7D-01, 3.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.095071 15 H s 114 3.513853 4 C dyy
140 -3.245890 5 C dxx 142 -3.095177 5 C dxz
330 -3.107670 14 H s 126 2.948929 5 C s
39 -2.848886 2 O s 122 -2.858279 5 C s
97 -2.501987 4 C s 10 2.283926 1 C s
Vector 227 Occ=0.000000D+00 E= 2.374756D+00
MO Center= 5.8D-01, -5.1D-01, 3.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.838314 3 C s 39 4.379304 2 O s
217 -4.050047 8 C s 201 -3.523876 7 C dyy
180 -3.043223 7 C s 350 3.035745 16 H s
227 2.697987 8 C dxx 188 -2.513237 7 C s
229 2.191380 8 C dxz 209 2.106418 8 C s
Vector 228 Occ=0.000000D+00 E= 2.385558D+00
MO Center= -1.2D+00, 4.3D-01, -7.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.361944 3 C s 39 2.822027 2 O s
86 2.348707 3 C dyz 217 -2.211415 8 C s
114 2.113848 4 C dyy 330 -2.118432 14 H s
229 2.098157 8 C dxz 93 1.623557 4 C s
188 -1.590283 7 C s 232 1.570351 8 C dzz
Vector 229 Occ=0.000000D+00 E= 2.390320D+00
MO Center= 1.9D+00, -1.5D+00, 1.0D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.714883 6 C s 10 -2.452242 1 C s
97 -2.456111 4 C s 155 2.380795 6 C s
39 2.268880 2 O s 126 2.268826 5 C s
114 2.098989 4 C dyy 128 2.039387 5 C py
330 -1.977075 14 H s 132 1.766973 5 C py
Vector 230 Occ=0.000000D+00 E= 2.397534D+00
MO Center= 7.1D-02, 2.8D-01, 3.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 6.114219 4 C dyy 330 -6.073211 14 H s
72 5.462366 3 C s 340 4.331857 15 H s
93 3.651352 4 C s 142 -3.328044 5 C dxz
213 3.108033 8 C s 140 -2.919290 5 C dxx
101 2.897777 4 C s 184 -2.833280 7 C s
Vector 231 Occ=0.000000D+00 E= 2.466741D+00
MO Center= 2.1D+00, -1.9D+00, 1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.489472 7 C s 213 -5.682971 8 C s
156 4.451130 6 C px 159 -4.063751 6 C s
217 3.481768 8 C s 158 3.369400 6 C pz
70 -3.226422 3 C py 155 -2.984530 6 C s
128 2.890430 5 C py 72 -2.731870 3 C s
Vector 232 Occ=0.000000D+00 E= 2.511470D+00
MO Center= 2.1D+00, -1.9D+00, 1.2D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.901135 5 C s 184 -4.104317 7 C s
213 2.611496 8 C s 97 -2.583768 4 C s
157 -2.072316 6 C py 293 -1.629262 10 S dxx
122 -1.566815 5 C s 281 1.433930 10 S px
214 1.417353 8 C px 140 -1.380897 5 C dxx
Vector 233 Occ=0.000000D+00 E= 2.530248D+00
MO Center= -2.6D-01, 5.6D-01, -1.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.649682 2 O s 159 5.376996 6 C s
85 -3.213810 3 C dyy 230 3.200731 8 C dyy
350 -3.082089 16 H s 201 2.877793 7 C dyy
103 2.844696 4 C py 122 -2.823555 5 C s
93 2.687034 4 C s 68 -2.628291 3 C s
Vector 234 Occ=0.000000D+00 E= 2.582955D+00
MO Center= -5.8D-01, -3.0D-02, -3.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.549101 3 C dxy 39 4.086984 2 O s
159 3.293150 6 C s 157 -2.929998 6 C py
86 2.904358 3 C dyz 229 2.862713 8 C dxz
230 -2.859111 8 C dyy 201 -2.807610 7 C dyy
217 -2.711162 8 C s 200 2.643959 7 C dxz
Vector 235 Occ=0.000000D+00 E= 2.687172D+00
MO Center= -2.0D-01, 3.9D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.244446 2 O s 72 3.486115 3 C s
70 -3.348762 3 C py 41 -3.021859 2 O py
64 -2.835985 3 C s 155 2.748868 6 C s
350 -2.739263 16 H s 242 -2.642696 9 O s
82 -2.558239 3 C dxx 84 -2.420101 3 C dxz
Vector 236 Occ=0.000000D+00 E= 2.728462D+00
MO Center= -7.1D-01, 5.6D-01, -4.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.067842 4 C s 155 5.753661 6 C s
126 -5.121071 5 C s 83 -4.996675 3 C dxy
330 4.921584 14 H s 184 -4.725650 7 C s
68 -4.487154 3 C s 114 -4.453180 4 C dyy
340 -4.305663 15 H s 213 4.169075 8 C s
Vector 237 Occ=0.000000D+00 E= 2.743775D+00
MO Center= -1.8D+00, 1.4D+00, -1.0D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.397373 3 C s 97 -4.542407 4 C s
68 4.089746 3 C s 330 -3.744642 14 H s
83 3.659258 3 C dxy 114 3.638829 4 C dyy
213 -3.451758 8 C s 184 3.411881 7 C s
340 3.120155 15 H s 217 -3.102185 8 C s
Vector 238 Occ=0.000000D+00 E= 2.793224D+00
MO Center= 5.1D-01, -6.4D-01, 5.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.539066 10 S s 267 2.373137 10 S s
161 2.251575 6 C py 160 -2.045488 6 C px
126 1.913834 5 C s 360 -1.748068 17 H s
184 -1.681451 7 C s 242 1.671532 9 O s
73 -1.378058 3 C px 157 -1.372513 6 C py
Vector 239 Occ=0.000000D+00 E= 2.808208D+00
MO Center= 5.9D-01, -1.2D+00, 7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -3.653925 5 C s 72 3.505414 3 C s
360 2.789531 17 H s 267 -2.623970 10 S s
184 2.402856 7 C s 157 2.388661 6 C py
217 -2.371484 8 C s 97 2.306207 4 C s
156 2.193279 6 C px 242 -1.843062 9 O s
Vector 240 Occ=0.000000D+00 E= 2.822531D+00
MO Center= -9.3D-01, -6.5D-01, -4.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.935645 9 O s 214 4.238527 8 C px
274 -3.582744 10 S s 217 3.209529 8 C s
330 -2.825412 14 H s 114 2.651274 4 C dyy
161 -2.600162 6 C py 160 2.573237 6 C px
216 2.567594 8 C pz 83 2.546753 3 C dxy
Vector 241 Occ=0.000000D+00 E= 2.847053D+00
MO Center= -1.5D+00, 1.9D-02, -9.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.230213 9 O s 68 -7.596036 3 C s
228 -6.045088 8 C dxy 214 5.868441 8 C px
83 -5.534509 3 C dxy 184 -4.664552 7 C s
243 4.584254 9 O px 39 -4.420232 2 O s
159 -4.300487 6 C s 97 4.136344 4 C s
Vector 242 Occ=0.000000D+00 E= 2.987403D+00
MO Center= 8.0D-01, 3.8D-01, 5.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.554136 10 S s 360 -1.205933 17 H s
14 -1.171248 1 C s 157 -1.134264 6 C py
156 -1.126100 6 C px 161 1.124661 6 C py
96 1.045718 4 C pz 154 -0.980709 6 C pz
162 -0.948176 6 C pz 185 -0.887212 7 C px
Vector 243 Occ=0.000000D+00 E= 3.009394D+00
MO Center= 8.5D-01, 2.0D-01, 5.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.358770 10 S s 125 -1.228220 5 C pz
155 -1.081772 6 C s 340 0.970130 15 H s
126 0.962566 5 C s 121 0.830359 5 C pz
170 -0.797911 6 C dxy 183 0.734722 7 C pz
97 -0.664465 4 C s 123 0.667195 5 C px
Vector 244 Occ=0.000000D+00 E= 3.022464D+00
MO Center= -1.7D+00, 2.1D+00, -9.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.958548 3 C s 300 -5.247115 11 H s
217 -5.205491 8 C s 188 -3.323782 7 C s
12 3.130810 1 C py 274 3.064018 10 S s
6 2.873457 1 C s 69 -2.848789 3 C px
97 2.601048 4 C s 130 -2.466392 5 C s
Vector 245 Occ=0.000000D+00 E= 3.039477D+00
MO Center= -4.2D-01, 1.8D-01, -2.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.517246 3 C s 67 1.097236 3 C pz
68 1.074201 3 C s 183 -0.932573 7 C pz
300 -0.932660 11 H s 340 -0.779925 15 H s
217 -0.771215 8 C s 14 -0.756245 1 C s
63 -0.752322 3 C pz 160 -0.740866 6 C px
Vector 246 Occ=0.000000D+00 E= 3.062833D+00
MO Center= -4.8D-01, -8.7D-02, -2.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.273951 8 C pz 274 1.170879 10 S s
213 -1.083015 8 C s 340 -1.021791 15 H s
216 -0.943297 8 C pz 99 0.934892 4 C py
68 0.926728 3 C s 208 -0.883248 8 C pz
330 -0.885635 14 H s 210 -0.875028 8 C px
Vector 247 Occ=0.000000D+00 E= 3.073644D+00
MO Center= -4.1D-01, 1.6D+00, -1.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 4.653255 14 H s 72 4.314463 3 C s
97 4.295074 4 C s 43 -3.840901 2 O s
70 3.741946 3 C py 99 -3.653861 4 C py
300 -3.430411 11 H s 39 -2.958344 2 O s
213 2.960122 8 C s 69 -2.923534 3 C px
Vector 248 Occ=0.000000D+00 E= 3.160224D+00
MO Center= -1.8D-01, 2.2D-01, -7.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.278199 8 C s 184 5.028944 7 C s
72 4.978070 3 C s 159 4.515141 6 C s
186 2.806670 7 C py 68 2.763065 3 C s
350 2.735225 16 H s 340 -2.552183 15 H s
213 -2.531058 8 C s 188 -2.493388 7 C s
Vector 249 Occ=0.000000D+00 E= 3.177842D+00
MO Center= 7.8D-02, -7.9D-02, 4.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.008026 7 C s 213 -4.987233 8 C s
186 4.958756 7 C py 68 4.409426 3 C s
214 -4.088963 8 C px 39 3.861359 2 O s
155 -3.865831 6 C s 350 3.673613 16 H s
72 2.783327 3 C s 216 -2.697040 8 C pz
Vector 250 Occ=0.000000D+00 E= 3.219756D+00
MO Center= -1.1D+00, 1.0D+00, -6.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.429306 3 C s 97 -5.867825 4 C s
39 4.227685 2 O s 99 4.060531 4 C py
10 4.008024 1 C s 217 -3.810825 8 C s
72 3.526676 3 C s 159 3.151410 6 C s
126 3.074803 5 C s 69 2.849974 3 C px
Vector 251 Occ=0.000000D+00 E= 3.236591D+00
MO Center= -6.4D-01, 7.9D-01, -3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.803752 3 C s 72 4.362230 3 C s
97 -4.204943 4 C s 39 4.140255 2 O s
217 -3.568804 8 C s 43 -2.872428 2 O s
10 2.563825 1 C s 126 2.427945 5 C s
99 2.383582 4 C py 188 -2.161710 7 C s
Vector 252 Occ=0.000000D+00 E= 3.280246D+00
MO Center= -6.4D-01, 6.7D-01, -4.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.780422 2 O s 320 2.641049 13 H s
184 1.998659 7 C s 10 -1.871881 1 C s
72 -1.242685 3 C s 155 -1.163009 6 C s
14 1.144107 1 C s 213 -1.117307 8 C s
6 -1.024981 1 C s 300 0.936851 11 H s
Vector 253 Occ=0.000000D+00 E= 3.286995D+00
MO Center= -1.0D+00, 7.9D-01, -5.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.815454 2 O s 10 -3.847838 1 C s
310 3.571326 12 H s 72 -3.075229 3 C s
320 2.987910 13 H s 242 2.811488 9 O s
14 1.841088 1 C s 246 -1.824133 9 O s
6 -1.608552 1 C s 101 -1.546316 4 C s
Vector 254 Occ=0.000000D+00 E= 3.292334D+00
MO Center= -4.5D-02, 3.9D-01, 2.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.409599 9 O s 184 -1.251226 7 C s
213 1.142197 8 C s 217 1.143043 8 C s
97 1.012140 4 C s 155 0.987159 6 C s
72 -0.937189 3 C s 162 0.885350 6 C pz
214 0.839899 8 C px 154 0.804696 6 C pz
Vector 255 Occ=0.000000D+00 E= 3.303093D+00
MO Center= -1.8D+00, 1.3D+00, -1.1D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.254646 7 C s 213 -3.637736 8 C s
126 2.906552 5 C s 155 -2.896071 6 C s
242 -2.817137 9 O s 97 -2.627887 4 C s
72 2.192930 3 C s 186 2.168468 7 C py
214 -1.717509 8 C px 217 -1.610127 8 C s
Vector 256 Occ=0.000000D+00 E= 3.310002D+00
MO Center= -1.2D+00, 9.9D-01, -5.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.935084 7 C s 213 -3.693762 8 C s
242 -3.363553 9 O s 126 3.224378 5 C s
155 -3.093435 6 C s 97 -2.614486 4 C s
186 2.356476 7 C py 72 2.092157 3 C s
274 -2.044216 10 S s 214 -1.940562 8 C px
Vector 257 Occ=0.000000D+00 E= 3.367494D+00
MO Center= -1.1D-01, 2.5D-01, -4.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.024637 5 C s 97 -6.971817 4 C s
184 4.785754 7 C s 68 4.467467 3 C s
99 3.862675 4 C py 72 3.293861 3 C s
127 -3.120947 5 C px 330 -2.691129 14 H s
122 -2.619549 5 C s 93 2.387601 4 C s
Vector 258 Occ=0.000000D+00 E= 3.416592D+00
MO Center= -9.7D-01, 4.6D-01, -5.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.485635 9 O s 213 2.932146 8 C s
320 -2.407130 13 H s 155 -2.360862 6 C s
310 -2.368041 12 H s 340 2.140620 15 H s
39 -1.942656 2 O s 6 1.874147 1 C s
14 -1.839276 1 C s 70 1.754702 3 C py
Vector 259 Occ=0.000000D+00 E= 3.447671D+00
MO Center= -4.6D-01, 6.2D-01, -2.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.241840 8 C s 126 -1.986445 5 C s
242 1.619473 9 O s 159 -1.605294 6 C s
184 -1.476815 7 C s 155 1.369205 6 C s
274 1.177385 10 S s 186 -0.877376 7 C py
97 0.860018 4 C s 217 0.861481 8 C s
Vector 260 Occ=0.000000D+00 E= 3.457957D+00
MO Center= -5.1D-02, 3.1D-01, 8.2D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.440063 9 O s 155 4.877705 6 C s
184 -3.986331 7 C s 213 3.578960 8 C s
186 -3.129135 7 C py 214 2.166437 8 C px
39 2.039664 2 O s 157 1.750352 6 C py
68 -1.723338 3 C s 246 -1.563322 9 O s
Vector 261 Occ=0.000000D+00 E= 3.473916D+00
MO Center= 3.7D-01, 3.1D-01, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.532647 6 C s 217 -4.417616 8 C s
155 -4.149582 6 C s 72 3.944907 3 C s
126 3.892077 5 C s 213 -2.858546 8 C s
74 -2.612137 3 C py 68 2.535935 3 C s
330 -2.258411 14 H s 188 -2.181314 7 C s
Vector 262 Occ=0.000000D+00 E= 3.484934D+00
MO Center= -1.7D-01, 6.5D-01, -7.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.895789 3 C s 217 -6.835407 8 C s
97 -5.782511 4 C s 159 5.506687 6 C s
155 -3.643640 6 C s 188 -3.397069 7 C s
74 -3.277392 3 C py 340 2.437477 15 H s
184 2.087387 7 C s 127 -1.829925 5 C px
Vector 263 Occ=0.000000D+00 E= 3.491575D+00
MO Center= 1.5D-02, -1.7D-01, 7.1D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.405343 6 C s 242 2.001062 9 O s
217 1.483998 8 C s 68 -1.467137 3 C s
72 -1.446591 3 C s 196 -0.987923 7 C dyz
213 -0.979206 8 C s 185 -0.955512 7 C px
39 0.855017 2 O s 202 0.844238 7 C dyz
Vector 264 Occ=0.000000D+00 E= 3.498917D+00
MO Center= -2.9D-01, 5.2D-02, -1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.896304 6 C s 68 7.230854 3 C s
242 -6.089864 9 O s 97 -4.913272 4 C s
184 3.341601 7 C s 10 2.533610 1 C s
213 2.309793 8 C s 69 2.284449 3 C px
98 2.209811 4 C px 127 -2.147216 5 C px
Vector 265 Occ=0.000000D+00 E= 3.519341D+00
MO Center= -3.3D-01, 4.5D-01, -1.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.613897 4 C s 184 -3.355068 7 C s
242 3.299907 9 O s 213 2.598432 8 C s
10 -2.334705 1 C s 246 -1.851201 9 O s
155 -1.573300 6 C s 69 -1.533151 3 C px
171 -1.269363 6 C dxz 199 -1.194699 7 C dxy
Vector 266 Occ=0.000000D+00 E= 3.547324D+00
MO Center= 6.8D-02, 7.1D-01, 8.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.352967 4 C s 213 -2.726494 8 C s
350 2.407683 16 H s 159 2.348104 6 C s
39 -2.248958 2 O s 127 2.176791 5 C px
99 -2.149360 4 C py 215 -2.157775 8 C py
217 -2.088997 8 C s 341 -1.789413 15 H s
Vector 267 Occ=0.000000D+00 E= 3.552766D+00
MO Center= 3.5D-02, 2.0D-01, 3.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -1.805488 8 C s 184 1.717134 7 C s
242 -1.614979 9 O s 214 -1.335356 8 C px
186 0.930964 7 C py 159 0.881205 6 C s
156 0.799581 6 C px 70 -0.769604 3 C py
274 -0.728823 10 S s 227 0.639232 8 C dxx
Vector 268 Occ=0.000000D+00 E= 3.569060D+00
MO Center= -5.1D-01, 7.5D-01, -2.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.831578 7 C s 97 4.544196 4 C s
213 3.632570 8 C s 68 -3.436720 3 C s
155 3.443523 6 C s 242 3.313847 9 O s
214 2.646213 8 C px 186 -2.268436 7 C py
126 -2.037327 5 C s 69 -1.711155 3 C px
Vector 269 Occ=0.000000D+00 E= 3.571663D+00
MO Center= -1.9D-01, 1.7D-01, -9.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.001584 7 C s 242 -6.615287 9 O s
213 -6.110004 8 C s 97 -5.853434 4 C s
214 -5.464388 8 C px 186 5.346906 7 C py
155 -5.040869 6 C s 68 3.755826 3 C s
216 -3.622997 8 C pz 159 -2.776946 6 C s
Vector 270 Occ=0.000000D+00 E= 3.579176D+00
MO Center= -2.2D-01, 3.2D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.240717 4 C s 225 -0.893672 8 C dyz
231 0.894614 8 C dyz 80 0.887736 3 C dyz
72 0.870660 3 C s 71 -0.864959 3 C pz
155 -0.791591 6 C s 98 -0.645562 4 C px
213 -0.638497 8 C s 215 -0.622916 8 C py
Vector 271 Occ=0.000000D+00 E= 3.621588D+00
MO Center= 5.9D-02, 4.9D-02, 5.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.865862 5 C s 97 -4.746812 4 C s
39 4.515171 2 O s 213 -4.266089 8 C s
155 -3.207997 6 C s 70 -2.746936 3 C py
214 -2.751706 8 C px 242 -2.633980 9 O s
68 2.101724 3 C s 99 2.101314 4 C py
Vector 272 Occ=0.000000D+00 E= 3.636263D+00
MO Center= -1.5D+00, 1.3D+00, -8.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -8.011075 8 C s 39 7.636576 2 O s
126 7.161825 5 C s 155 -5.914151 6 C s
184 5.886602 7 C s 68 5.666510 3 C s
242 -5.230587 9 O s 97 -5.016629 4 C s
99 4.163149 4 C py 70 -3.883898 3 C py
Vector 273 Occ=0.000000D+00 E= 3.677215D+00
MO Center= -2.4D+00, 1.7D+00, -1.4D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 3.438849 13 H s 9 3.088308 1 C pz
310 -2.864080 12 H s 13 2.363650 1 C pz
213 -2.170671 8 C s 28 -1.894930 1 C dyz
39 -1.791056 2 O s 126 1.443394 5 C s
328 1.364124 13 H pz 7 -1.341488 1 C px
Vector 274 Occ=0.000000D+00 E= 3.686468D+00
MO Center= -9.8D-01, 6.2D-01, -5.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.121938 8 C s 126 -5.888201 5 C s
155 4.844501 6 C s 68 -4.344155 3 C s
184 -4.018315 7 C s 39 3.721003 2 O s
97 3.341807 4 C s 350 -3.097521 16 H s
99 -2.953213 4 C py 159 2.676966 6 C s
Vector 275 Occ=0.000000D+00 E= 3.698818D+00
MO Center= -3.2D-02, 4.9D-02, 1.8D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.346354 6 C s 70 -5.069030 3 C py
39 4.034956 2 O s 217 -3.549796 8 C s
43 3.363272 2 O s 74 -3.344575 3 C py
157 2.913494 6 C py 242 -2.923221 9 O s
99 2.717783 4 C py 214 -2.717493 8 C px
Vector 276 Occ=0.000000D+00 E= 3.712227D+00
MO Center= 2.9D-01, 1.6D-01, 2.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.051044 6 C s 126 0.987443 5 C s
39 0.884861 2 O s 115 -0.861881 4 C dyz
232 -0.816486 8 C dzz 229 -0.785172 8 C dxz
97 -0.772003 4 C s 129 -0.705681 5 C pz
202 0.708222 7 C dyz 140 -0.692000 5 C dxx
Vector 277 Occ=0.000000D+00 E= 3.720165D+00
MO Center= 1.6D-01, 1.6D-01, 1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.292950 3 C s 155 -1.249245 6 C s
97 -1.159265 4 C s 228 1.092151 8 C dxy
126 0.899616 5 C s 184 0.876249 7 C s
138 0.848740 5 C dyz 225 0.828315 8 C dyz
231 -0.818004 8 C dyz 144 -0.725221 5 C dyz
Vector 278 Occ=0.000000D+00 E= 3.740345D+00
MO Center= 2.9D-02, 3.8D-01, 6.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.144192 4 C s 68 14.421480 3 C s
126 10.925970 5 C s 155 -9.617001 6 C s
184 7.611458 7 C s 99 5.590264 4 C py
213 -5.542515 8 C s 69 5.099399 3 C px
214 -4.572288 8 C px 127 -4.209489 5 C px
Vector 279 Occ=0.000000D+00 E= 3.762521D+00
MO Center= 2.4D-01, 8.5D-02, 1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.184645 3 C s 97 -4.653664 4 C s
213 -3.316701 8 C s 126 2.922461 5 C s
155 -2.739756 6 C s 184 2.661714 7 C s
186 2.005700 7 C py 10 1.422722 1 C s
214 -1.413377 8 C px 98 1.397080 4 C px
Vector 280 Occ=0.000000D+00 E= 3.766842D+00
MO Center= -1.2D-01, 3.5D-01, -4.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.741591 3 C s 68 3.575927 3 C s
184 -3.149859 7 C s 155 2.876399 6 C s
217 -2.522906 8 C s 10 2.201718 1 C s
330 -1.970279 14 H s 213 -1.939565 8 C s
160 -1.843518 6 C px 274 1.739621 10 S s
Vector 281 Occ=0.000000D+00 E= 3.774926D+00
MO Center= -1.1D-02, 3.8D-01, 3.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.938500 6 C s 126 7.513857 5 C s
72 -3.144151 3 C s 157 -2.933078 6 C py
217 2.834978 8 C s 184 2.795332 7 C s
159 -2.527592 6 C s 97 -2.447897 4 C s
127 -2.362344 5 C px 74 2.287228 3 C py
Vector 282 Occ=0.000000D+00 E= 3.782839D+00
MO Center= -3.9D-02, 3.6D-01, 2.5D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.943916 6 C s 126 11.462896 5 C s
97 -7.120949 4 C s 184 6.989074 7 C s
68 6.901701 3 C s 213 -5.606571 8 C s
99 4.115280 4 C py 157 -4.124935 6 C py
72 -3.851180 3 C s 186 3.846330 7 C py
Vector 283 Occ=0.000000D+00 E= 3.825246D+00
MO Center= -7.7D-02, 5.5D-01, -9.1D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.527167 8 C s 68 -5.254827 3 C s
184 -4.928850 7 C s 340 -4.252003 15 H s
330 3.996473 14 H s 217 -3.915140 8 C s
39 -3.452903 2 O s 155 3.279481 6 C s
10 2.778301 1 C s 70 2.784630 3 C py
Vector 284 Occ=0.000000D+00 E= 3.850952D+00
MO Center= -1.4D+00, 1.0D+00, -7.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.031728 2 O s 72 5.980950 3 C s
213 -5.784465 8 C s 68 5.746980 3 C s
155 -5.655446 6 C s 184 5.645682 7 C s
126 5.420534 5 C s 97 -4.751286 4 C s
70 -4.369604 3 C py 242 -4.307664 9 O s
Vector 285 Occ=0.000000D+00 E= 3.860220D+00
MO Center= -6.0D-02, 2.4D-01, 1.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -5.525351 8 C s 68 5.464666 3 C s
155 -4.749495 6 C s 126 4.709538 5 C s
184 4.562514 7 C s 97 -3.900056 4 C s
72 3.274420 3 C s 39 2.789484 2 O s
214 -2.790490 8 C px 242 -2.468763 9 O s
Vector 286 Occ=0.000000D+00 E= 3.891894D+00
MO Center= 3.5D-04, -1.2D-01, 2.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.162571 8 C s 126 -6.009192 5 C s
68 -5.403236 3 C s 97 5.121249 4 C s
155 5.041983 6 C s 70 5.003373 3 C py
217 4.627105 8 C s 184 -4.209579 7 C s
72 -3.484531 3 C s 274 -3.428897 10 S s
Vector 287 Occ=0.000000D+00 E= 3.901531D+00
MO Center= 1.3D+00, -2.2D+00, 1.6D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.471363 6 C s 213 -6.186710 8 C s
217 -4.617106 8 C s 184 4.395088 7 C s
68 3.872291 3 C s 97 -3.740887 4 C s
155 -3.171760 6 C s 126 2.978779 5 C s
101 -2.883044 4 C s 132 2.403328 5 C py
Vector 288 Occ=0.000000D+00 E= 3.918021D+00
MO Center= 4.3D-01, -2.8D-01, 4.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.901928 10 S s 126 -2.304933 5 C s
160 -1.946029 6 C px 159 -1.724073 6 C s
157 1.711047 6 C py 161 1.705508 6 C py
274 1.707836 10 S s 266 1.659590 10 S s
68 1.374379 3 C s 231 1.247872 8 C dyz
Vector 289 Occ=0.000000D+00 E= 3.926560D+00
MO Center= 3.7D-01, -4.6D-01, 4.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.631472 10 S s 68 3.337205 3 C s
266 2.382374 10 S s 213 -2.184427 8 C s
184 2.140463 7 C s 159 -1.736961 6 C s
14 -1.554281 1 C s 214 -1.433077 8 C px
160 -1.354388 6 C px 97 -1.308774 4 C s
Vector 290 Occ=0.000000D+00 E= 3.954293D+00
MO Center= 5.7D-01, -4.1D-01, 5.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.611861 8 C s 213 -3.587488 8 C s
184 3.359979 7 C s 14 2.693213 1 C s
122 -2.534860 5 C s 143 -2.528896 5 C dyy
155 -2.470484 6 C s 98 2.294035 4 C px
274 2.304959 10 S s 156 2.276195 6 C px
Vector 291 Occ=0.000000D+00 E= 3.969476D+00
MO Center= -2.6D+00, 1.7D+00, -1.5D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.193573 8 C s 159 -1.009072 6 C s
161 -0.778336 6 C py 199 -0.759449 7 C dxy
274 -0.720213 10 S s 185 -0.706755 7 C px
160 0.632866 6 C px 305 -0.633430 11 H pz
68 -0.616289 3 C s 103 -0.610457 4 C py
Vector 292 Occ=0.000000D+00 E= 3.977116D+00
MO Center= -2.2D-01, 4.5D-01, 1.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.930384 3 C s 213 -9.232954 8 C s
155 -6.862968 6 C s 184 6.814362 7 C s
97 -6.688053 4 C s 126 6.076354 5 C s
70 -4.900155 3 C py 214 -4.310007 8 C px
242 -3.789559 9 O s 186 3.639765 7 C py
Vector 293 Occ=0.000000D+00 E= 3.989911D+00
MO Center= -4.4D-01, -2.7D-01, -6.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 3.647033 8 C py 126 3.567799 5 C s
184 3.354871 7 C s 155 -3.101816 6 C s
10 3.023633 1 C s 70 2.737844 3 C py
97 -2.466092 4 C s 185 -1.949346 7 C px
14 1.912040 1 C s 274 -1.824386 10 S s
Vector 294 Occ=0.000000D+00 E= 4.027606D+00
MO Center= 8.1D-02, -4.4D-01, 4.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.496284 5 C s 155 -3.714369 6 C s
242 3.060252 9 O s 97 -2.962494 4 C s
127 -2.154224 5 C px 266 2.046838 10 S s
170 1.993343 6 C dxy 68 1.795850 3 C s
172 1.801642 6 C dyy 267 1.778322 10 S s
Vector 295 Occ=0.000000D+00 E= 4.082972D+00
MO Center= -2.7D+00, 1.5D+00, -1.6D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.080581 10 S s 217 -0.942901 8 C s
160 -0.793022 6 C px 323 0.788267 13 H px
161 0.673543 6 C py 326 -0.662564 13 H px
242 0.630313 9 O s 318 0.615759 12 H pz
315 -0.599134 12 H pz 267 0.594886 10 S s
Vector 296 Occ=0.000000D+00 E= 4.100592D+00
MO Center= -4.6D-01, 7.7D-01, -2.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.411237 3 C s 155 5.808990 6 C s
68 -5.270022 3 C s 213 5.169874 8 C s
217 -5.003462 8 C s 184 -4.550599 7 C s
101 3.722698 4 C s 188 -3.524177 7 C s
126 -3.496840 5 C s 141 -3.312125 5 C dxy
Vector 297 Occ=0.000000D+00 E= 4.122064D+00
MO Center= 6.5D-01, 1.0D+00, 4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -9.126203 8 C s 68 8.915584 3 C s
155 -8.557271 6 C s 184 7.407465 7 C s
126 6.577574 5 C s 97 -5.841845 4 C s
70 -3.848936 3 C py 72 3.183550 3 C s
215 -3.131694 8 C py 83 -3.014759 3 C dxy
Vector 298 Occ=0.000000D+00 E= 4.125448D+00
MO Center= 4.0D-01, 8.5D-01, 3.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.106572 3 C s 155 -8.925909 6 C s
213 -8.785786 8 C s 184 7.739242 7 C s
126 6.618759 5 C s 97 -6.097457 4 C s
70 -3.578403 3 C py 83 -2.982812 3 C dxy
215 -2.994363 8 C py 99 2.781502 4 C py
Vector 299 Occ=0.000000D+00 E= 4.161631D+00
MO Center= 6.5D-01, -6.6D-01, 3.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.583362 3 C s 213 -4.333995 8 C s
155 -4.263999 6 C s 184 3.587466 7 C s
126 3.185951 5 C s 97 -2.716171 4 C s
70 -1.909551 3 C py 99 1.461800 4 C py
186 1.449154 7 C py 214 -1.444621 8 C px
Vector 300 Occ=0.000000D+00 E= 4.172785D+00
MO Center= 7.5D-01, 1.9D-01, 4.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.994052 6 C px 274 -0.769158 10 S s
267 -0.730113 10 S s 217 0.670711 8 C s
266 -0.633909 10 S s 355 0.630062 16 H pz
72 -0.590165 3 C s 335 -0.582255 14 H pz
338 0.548518 14 H pz 75 0.539402 3 C pz
Vector 301 Occ=0.000000D+00 E= 4.190917D+00
MO Center= -9.0D-01, 1.0D+00, -4.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.246147 3 C s 155 -3.205271 6 C s
97 -2.832681 4 C s 64 -2.595684 3 C s
126 2.323138 5 C s 151 2.245583 6 C s
274 -2.229450 10 S s 72 2.114637 3 C s
180 -2.063688 7 C s 85 -1.941003 3 C dyy
Vector 302 Occ=0.000000D+00 E= 4.225275D+00
MO Center= -5.1D-01, 6.3D-01, -3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.737996 4 C s 184 -8.669952 7 C s
155 6.793654 6 C s 126 -5.863594 5 C s
68 -5.234600 3 C s 213 4.866773 8 C s
114 -4.230432 4 C dyy 330 4.183644 14 H s
93 -3.399669 4 C s 340 -2.842756 15 H s
Vector 303 Occ=0.000000D+00 E= 4.238101D+00
MO Center= -2.5D+00, 1.9D+00, -1.5D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.457167 4 C s 184 -2.307631 7 C s
126 -2.140462 5 C s 68 -2.043243 3 C s
155 1.853514 6 C s 10 -1.722905 1 C s
340 -1.668584 15 H s 213 1.509558 8 C s
114 -1.498882 4 C dyy 330 1.440404 14 H s
Vector 304 Occ=0.000000D+00 E= 4.258861D+00
MO Center= -6.4D-01, 3.4D-01, -3.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.435529 5 C s 97 -6.018790 4 C s
155 -5.382950 6 C s 184 4.591351 7 C s
159 3.964302 6 C s 213 -3.354210 8 C s
217 -2.474992 8 C s 68 2.415855 3 C s
122 -2.254998 5 C s 180 -2.025029 7 C s
Vector 305 Occ=0.000000D+00 E= 4.272497D+00
MO Center= -8.2D-01, 7.0D-01, -4.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.473355 5 C s 97 -5.173822 4 C s
155 -4.532098 6 C s 122 -3.453908 5 C s
68 3.375762 3 C s 213 -3.014382 8 C s
340 2.961032 15 H s 350 -2.637984 16 H s
140 -2.398967 5 C dxx 157 -2.276682 6 C py
Vector 306 Occ=0.000000D+00 E= 4.286785D+00
MO Center= 1.5D-01, -1.2D-01, 2.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.646285 6 C s 217 -4.155858 8 C s
184 3.405636 7 C s 242 -2.988821 9 O s
267 -2.813653 10 S s 266 -2.688992 10 S s
74 -2.483671 3 C py 68 -2.372858 3 C s
72 2.314220 3 C s 155 -2.091615 6 C s
Vector 307 Occ=0.000000D+00 E= 4.300401D+00
MO Center= -8.6D-01, 5.0D-01, -5.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.206291 6 C s 217 -5.068885 8 C s
126 4.985232 5 C s 97 -4.584418 4 C s
72 3.710075 3 C s 350 -2.940118 16 H s
155 -2.889758 6 C s 114 2.822139 4 C dyy
330 -2.831874 14 H s 122 -2.811995 5 C s
Vector 308 Occ=0.000000D+00 E= 4.322066D+00
MO Center= 1.2D+00, -2.2D-01, 9.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.553384 7 C s 97 -5.021053 4 C s
68 3.973252 3 C s 213 -3.474905 8 C s
266 3.167766 10 S s 267 3.139784 10 S s
159 2.551399 6 C s 161 2.555205 6 C py
217 -2.288250 8 C s 128 2.225673 5 C py
Vector 309 Occ=0.000000D+00 E= 4.357922D+00
MO Center= 4.6D-01, -7.0D-02, 3.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.986009 6 C s 126 7.725950 5 C s
184 6.313593 7 C s 97 -5.670090 4 C s
213 -5.354020 8 C s 180 -4.749082 7 C s
93 4.666400 4 C s 122 -4.615577 5 C s
72 4.554245 3 C s 151 4.545373 6 C s
Vector 310 Occ=0.000000D+00 E= 4.393658D+00
MO Center= -3.0D-01, -4.0D-02, -1.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.678030 6 C s 217 4.319875 8 C s
39 3.840366 2 O s 159 -3.857289 6 C s
70 -2.947394 3 C py 184 -2.745546 7 C s
213 -2.651164 8 C s 72 -2.460688 3 C s
340 -2.277136 15 H s 185 -2.205061 7 C px
Vector 311 Occ=0.000000D+00 E= 4.426366D+00
MO Center= -1.7D+00, 1.0D+00, -9.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.403485 1 C s 155 4.099034 6 C s
72 3.387511 3 C s 39 -3.107976 2 O s
43 -3.081688 2 O s 14 2.604051 1 C s
126 -2.559462 5 C s 215 2.430731 8 C py
101 2.144521 4 C s 70 1.886701 3 C py
Vector 312 Occ=0.000000D+00 E= 4.467429D+00
MO Center= 2.3D-01, 1.2D-01, 2.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.300651 4 C s 217 5.858007 8 C s
68 5.768665 3 C s 72 -5.788750 3 C s
155 3.494286 6 C s 93 3.343134 4 C s
188 3.088604 7 C s 201 -3.066741 7 C dyy
340 3.045981 15 H s 350 2.879975 16 H s
Vector 313 Occ=0.000000D+00 E= 4.489852D+00
MO Center= 8.0D-01, 1.1D+00, 5.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -5.793373 5 C py 98 5.673485 4 C px
184 -5.059553 7 C s 70 4.827627 3 C py
72 -3.841413 3 C s 100 3.626644 4 C pz
157 -3.626584 6 C py 156 -3.567736 6 C px
185 -3.180897 7 C px 99 -2.923884 4 C py
Vector 314 Occ=0.000000D+00 E= 4.553117D+00
MO Center= -6.8D-02, -4.9D-01, -6.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.727624 8 C s 340 -5.082179 15 H s
142 4.482143 5 C dxz 72 4.319952 3 C s
159 -4.212148 6 C s 330 3.841953 14 H s
114 -3.821596 4 C dyy 141 3.366464 5 C dxy
101 3.306529 4 C s 185 3.189054 7 C px
Vector 315 Occ=0.000000D+00 E= 4.586634D+00
MO Center= 3.3D-01, -1.6D-02, 2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 4.441287 14 H s 114 -3.866658 4 C dyy
155 3.805728 6 C s 72 -3.544752 3 C s
170 -3.154151 6 C dxy 340 -3.150301 15 H s
215 3.089211 8 C py 69 2.841311 3 C px
83 -2.807260 3 C dxy 185 -2.811110 7 C px
Vector 316 Occ=0.000000D+00 E= 4.642310D+00
MO Center= -1.4D+00, 1.2D+00, -8.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.225884 8 C s 70 4.074728 3 C py
10 3.739143 1 C s 83 3.645882 3 C dxy
215 3.183812 8 C py 228 2.955865 8 C dxy
230 -2.750334 8 C dyy 72 2.583109 3 C s
43 -2.439040 2 O s 170 -2.423386 6 C dxy
Vector 317 Occ=0.000000D+00 E= 4.724252D+00
MO Center= -6.2D-01, 9.5D-01, -3.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.554201 3 C s 83 -5.026120 3 C dxy
230 4.864737 8 C dyy 93 4.470696 4 C s
122 -4.087903 5 C s 209 3.954057 8 C s
98 3.886601 4 C px 97 -3.708697 4 C s
64 -3.645078 3 C s 128 -3.661975 5 C py
Vector 318 Occ=0.000000D+00 E= 4.879646D+00
MO Center= 4.3D-01, 5.7D-01, 3.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.269607 3 C s 217 -5.964334 8 C s
97 4.729061 4 C s 159 3.494720 6 C s
188 -3.345445 7 C s 184 -3.192676 7 C s
350 2.941919 16 H s 83 2.723324 3 C dxy
160 -2.410359 6 C px 74 -2.388045 3 C py
Vector 319 Occ=0.000000D+00 E= 4.931621D+00
MO Center= 2.8D-01, 6.2D-02, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.516827 15 H s 68 3.574484 3 C s
142 -3.466028 5 C dxz 141 -3.097135 5 C dxy
330 -2.824763 14 H s 114 2.521786 4 C dyy
126 -2.340264 5 C s 43 -2.321534 2 O s
213 2.186067 8 C s 140 -2.095249 5 C dxx
Vector 320 Occ=0.000000D+00 E= 5.131078D+00
MO Center= 4.1D-01, 2.4D-02, 2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.693298 6 C s 217 -3.469729 8 C s
74 -2.543896 3 C py 103 2.292222 4 C py
161 2.302644 6 C py 68 2.276678 3 C s
201 2.262798 7 C dyy 274 2.189757 10 S s
170 2.083482 6 C dxy 184 1.981262 7 C s
Vector 321 Occ=0.000000D+00 E= 5.150828D+00
MO Center= -2.7D+00, 1.6D+00, -1.5D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.162696 1 C pz 22 -1.111487 1 C dyz
310 -0.795045 12 H s 72 -0.767724 3 C s
325 0.744361 13 H pz 320 0.671804 13 H s
19 0.632344 1 C dxy 7 -0.621385 1 C px
313 -0.594014 12 H px 311 0.585122 12 H s
Vector 322 Occ=0.000000D+00 E= 5.205617D+00
MO Center= -1.5D+00, 2.0D+00, -9.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.375532 3 C s 38 1.294083 2 O pz
34 -1.012527 2 O pz 42 -1.005742 2 O pz
217 -0.974787 8 C s 36 -0.727562 2 O px
75 -0.729391 3 C pz 160 -0.690725 6 C px
188 -0.691461 7 C s 46 0.667427 2 O pz
Vector 323 Occ=0.000000D+00 E= 5.220711D+00
MO Center= -2.5D+00, 2.2D+00, -1.4D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.670733 3 C py 39 -1.591275 2 O s
8 -1.494025 1 C py 213 1.310472 8 C s
300 1.159057 11 H s 215 1.118989 8 C py
68 -1.050415 3 C s 16 1.012723 1 C py
304 -0.893874 11 H py 19 0.827298 1 C dxy
Vector 324 Occ=0.000000D+00 E= 5.234861D+00
MO Center= 3.8D-01, -3.8D-01, 2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.959405 3 C s 217 -2.678918 8 C s
188 -1.862215 7 C s 219 -1.469434 8 C py
101 1.444974 4 C s 182 -1.447106 7 C py
131 1.313697 5 C px 211 -1.211411 8 C py
94 -1.201176 4 C px 130 -1.141391 5 C s
Vector 325 Occ=0.000000D+00 E= 5.301713D+00
MO Center= -1.4D-04, 7.1D-01, 5.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.425829 3 C s 217 -3.176794 8 C s
114 2.927222 4 C dyy 142 -2.297889 5 C dxz
340 2.285433 15 H s 330 -2.142962 14 H s
140 -2.104526 5 C dxx 83 2.011046 3 C dxy
188 -2.005747 7 C s 93 1.644864 4 C s
Vector 326 Occ=0.000000D+00 E= 5.307064D+00
MO Center= -1.2D+00, -1.1D-01, -8.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.255295 3 C s 217 -1.928908 8 C s
114 1.790053 4 C dyy 142 -1.468715 5 C dxz
83 1.461147 3 C dxy 340 1.377870 15 H s
213 1.317086 8 C s 330 -1.320632 14 H s
184 -1.215959 7 C s 140 -1.207873 5 C dxx
Vector 327 Occ=0.000000D+00 E= 5.363047D+00
MO Center= 3.4D-01, 1.6D-02, 2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.960198 3 C s 217 -3.332089 8 C s
124 2.602195 5 C py 112 2.027092 4 C dxy
188 -2.004326 7 C s 153 1.872735 6 C py
94 -1.795471 4 C px 97 -1.773372 4 C s
101 1.741279 4 C s 181 1.730333 7 C px
Vector 328 Occ=0.000000D+00 E= 5.626811D+00
MO Center= -1.6D+00, 7.6D-02, -1.0D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.151950 3 C py 72 3.425319 3 C s
215 3.123626 8 C py 217 -2.927602 8 C s
10 2.846215 1 C s 43 -2.292317 2 O s
159 1.992301 6 C s 99 -1.926886 4 C py
213 1.877716 8 C s 39 -1.852491 2 O s
Vector 329 Occ=0.000000D+00 E= 5.710264D+00
MO Center= -1.4D+00, 1.3D+00, -8.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.331457 4 C s 215 -3.599570 8 C py
69 -3.282651 3 C px 126 -2.988978 5 C s
184 -2.624130 7 C s 185 2.278691 7 C px
71 -2.152618 3 C pz 155 2.066659 6 C s
217 1.967170 8 C s 98 -1.919099 4 C px
Vector 330 Occ=0.000000D+00 E= 6.076939D+00
MO Center= -1.2D+00, 1.8D+00, -7.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.950151 8 C s 97 3.445683 4 C s
83 2.796216 3 C dxy 70 2.775248 3 C py
184 -2.744915 7 C s 68 -2.577129 3 C s
214 2.351609 8 C px 126 -1.990989 5 C s
159 1.809389 6 C s 86 1.768618 3 C dyz
Vector 331 Occ=0.000000D+00 E= 6.483778D+00
MO Center= -1.6D+00, -4.5D-01, -1.0D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.650933 4 C s 68 4.536465 3 C s
184 4.286977 7 C s 72 -3.836597 3 C s
155 -3.665125 6 C s 217 3.321942 8 C s
126 3.303634 5 C s 213 -3.300466 8 C s
229 -3.000850 8 C dxz 83 -2.957754 3 C dxy
Vector 332 Occ=0.000000D+00 E= 7.049285D+00
MO Center= -1.9D+00, -5.6D-01, -1.2D+00, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 1.561646 9 O dyz 251 -0.916322 9 O dxy
260 -0.821748 9 O dyz 257 0.473851 9 O dxy
159 0.435443 6 C s 231 0.436794 8 C dyz
10 0.413835 1 C s 217 -0.345642 8 C s
252 -0.346788 9 O dxz 14 0.323611 1 C s
Vector 333 Occ=0.000000D+00 E= 7.118489D+00
MO Center= -1.4D+00, 1.8D+00, -8.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.596110 2 O dyz 57 -1.036322 2 O dyz
48 -0.982401 2 O dxy 72 0.637341 3 C s
54 0.618912 2 O dxy 213 -0.563461 8 C s
28 0.555468 1 C dyz 217 -0.429821 8 C s
70 -0.413941 3 C py 13 -0.399877 1 C pz
Vector 334 Occ=0.000000D+00 E= 7.192639D+00
MO Center= -1.9D+00, -4.8D-01, -1.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.773231 1 C s 230 1.669129 8 C dyy
83 -1.655131 3 C dxy 228 -1.313456 8 C dxy
97 -1.097438 4 C s 64 -1.064663 3 C s
68 1.023421 3 C s 198 -0.995095 7 C dxx
43 -0.989558 2 O s 252 0.985953 9 O dxz
Vector 335 Occ=0.000000D+00 E= 7.194838D+00
MO Center= -1.5D+00, 1.7D+00, -9.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.956928 2 O dxz 47 -0.801579 2 O dxx
52 0.767115 2 O dzz 10 -0.742835 1 C s
86 0.743932 3 C dyz 55 -0.659847 2 O dxz
58 -0.559120 2 O dzz 53 0.555024 2 O dxx
230 -0.525064 8 C dyy 70 -0.519949 3 C py
Vector 336 Occ=0.000000D+00 E= 7.285027D+00
MO Center= -1.8D+00, -1.8D-01, -1.2D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -0.802959 9 O dzz 250 0.778881 9 O dxx
252 -0.718444 9 O dxz 261 0.591587 9 O dzz
256 -0.562242 9 O dxx 258 0.518566 9 O dxz
51 -0.500265 2 O dyz 254 -0.456827 9 O dyz
227 -0.443022 8 C dxx 86 0.416656 3 C dyz
Vector 337 Occ=0.000000D+00 E= 7.319858D+00
MO Center= -1.4D+00, 2.0D+00, -8.5D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.394420 2 O s 97 -2.510284 4 C s
41 -1.750881 2 O py 93 1.597297 4 C s
84 -1.550023 3 C dxz 82 -1.467016 3 C dxx
64 -1.318803 3 C s 114 1.216943 4 C dyy
126 1.194391 5 C s 69 1.183999 3 C px
Vector 338 Occ=0.000000D+00 E= 7.515742D+00
MO Center= -1.9D+00, -3.5D-01, -1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.196886 3 C s 228 2.060064 8 C dxy
215 -1.486079 8 C py 231 1.357996 8 C dyz
251 -1.017642 9 O dxy 10 -0.990223 1 C s
69 -0.961092 3 C px 83 0.959891 3 C dxy
257 0.950501 9 O dxy 39 -0.915237 2 O s
Vector 339 Occ=0.000000D+00 E= 7.621078D+00
MO Center= -1.8D+00, 2.4D-01, -1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.503662 9 O s 184 -4.057011 7 C s
68 -3.038385 3 C s 214 3.010771 8 C px
155 2.115607 6 C s 97 1.971046 4 C s
227 -1.965398 8 C dxx 216 1.941418 8 C pz
180 1.920683 7 C s 213 1.892452 8 C s
Vector 340 Occ=0.000000D+00 E= 7.695182D+00
MO Center= -1.5D+00, 1.5D+00, -9.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.388686 9 O s 39 -2.824455 2 O s
68 -2.291699 3 C s 184 -2.284114 7 C s
85 2.246256 3 C dyy 209 -2.234632 8 C s
213 2.219177 8 C s 97 2.094672 4 C s
230 -1.914890 8 C dyy 214 1.832753 8 C px
Vector 341 Occ=0.000000D+00 E= 7.745485D+00
MO Center= -1.5D+00, 1.5D+00, -9.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -5.012624 8 C s 242 -5.027875 9 O s
68 4.911520 3 C s 184 4.167465 7 C s
70 -3.800688 3 C py 39 3.739209 2 O s
214 -3.469451 8 C px 97 -3.323205 4 C s
64 -2.459257 3 C s 155 -2.451451 6 C s
Vector 342 Occ=0.000000D+00 E= 8.763108D+00
MO Center= 8.2D-01, 5.6D-04, 5.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.035383 6 C s 122 3.965861 5 C s
93 2.952375 4 C s 155 2.869306 6 C s
126 2.834656 5 C s 180 2.816742 7 C s
68 2.426683 3 C s 184 1.994731 7 C s
163 -1.862027 6 C dxx 168 -1.868102 6 C dzz
Vector 343 Occ=0.000000D+00 E= 8.880074D+00
MO Center= 2.1D-01, 4.2D-01, 1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.324179 4 C s 68 4.292007 3 C s
180 -3.385312 7 C s 155 -3.027484 6 C s
64 2.906061 3 C s 72 2.739067 3 C s
151 -2.745907 6 C s 97 2.330433 4 C s
108 -1.870587 4 C dyy 110 -1.863188 4 C dzz
Vector 344 Occ=0.000000D+00 E= 8.923745D+00
MO Center= -3.1D-01, -2.1D-02, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 4.799652 8 C s 68 3.784887 3 C s
213 3.334903 8 C s 64 2.875391 3 C s
122 -2.785591 5 C s 180 2.564287 7 C s
184 2.285687 7 C s 221 -2.173151 8 C dxx
224 -2.166530 8 C dyy 226 -2.169264 8 C dzz
Vector 345 Occ=0.000000D+00 E= 8.972172D+00
MO Center= -2.5D+00, 1.9D+00, -1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.280783 1 C s 6 5.329080 1 C s
27 -3.239626 1 C dyy 18 -3.161360 1 C dxx
21 -3.140298 1 C dyy 23 -3.150357 1 C dzz
29 -3.113849 1 C dzz 24 -3.053830 1 C dxx
43 -2.096590 2 O s 14 1.874485 1 C s
Vector 346 Occ=0.000000D+00 E= 9.076440D+00
MO Center= 1.1D-01, 1.8D-01, 9.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.729252 8 C s 126 5.070223 5 C s
68 -4.561188 3 C s 122 3.314108 5 C s
209 3.071892 8 C s 155 -2.685649 6 C s
10 -2.269439 1 C s 151 -2.154020 6 C s
184 -2.087156 7 C s 227 -2.007653 8 C dxx
Vector 347 Occ=0.000000D+00 E= 9.114622D+00
MO Center= 2.3D-01, 1.0D-01, 1.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.427504 6 C s 184 5.414595 7 C s
97 5.367470 4 C s 68 -4.586769 3 C s
155 -4.195340 6 C s 217 -3.430664 8 C s
180 3.206221 7 C s 93 2.907483 4 C s
151 -2.522145 6 C s 64 -2.382462 3 C s
Vector 348 Occ=0.000000D+00 E= 9.215098D+00
MO Center= 3.4D-01, 2.0D-01, 2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.454109 4 C s 126 7.227739 5 C s
213 -7.085598 8 C s 68 6.889739 3 C s
155 -6.696152 6 C s 184 6.602753 7 C s
159 2.544332 6 C s 122 2.267483 5 C s
93 -2.119505 4 C s 217 -1.977343 8 C s
Vector 349 Occ=0.000000D+00 E= 1.249268D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 5.259631 10 S s 267 4.530850 10 S s
264 -3.194042 10 S s 160 -3.052377 6 C px
274 2.960228 10 S s 161 2.628059 6 C py
287 -2.521898 10 S dxx 290 -2.519558 10 S dyy
292 -2.520025 10 S dzz 217 -2.446080 8 C s
Vector 350 Occ=0.000000D+00 E= 1.750531D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.393179 7 C s 273 -1.283960 10 S pz
270 1.124563 10 S pz 72 1.108696 3 C s
280 0.915978 10 S pz 217 -0.898356 8 C s
157 0.861546 6 C py 156 0.838205 6 C px
185 0.819263 7 C px 128 0.769818 5 C py
Vector 351 Occ=0.000000D+00 E= 1.761110D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.632957 5 C s 274 -1.321849 10 S s
217 1.208370 8 C s 271 1.049041 10 S px
160 1.019644 6 C px 97 -0.970623 4 C s
268 -0.911737 10 S px 272 0.897624 10 S py
72 -0.874560 3 C s 157 -0.869984 6 C py
Vector 352 Occ=0.000000D+00 E= 1.788751D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.525639 7 C s 155 -3.053487 6 C s
126 2.953936 5 C s 159 -2.865962 6 C s
213 -2.381995 8 C s 217 1.944002 8 C s
97 -1.839839 4 C s 156 1.833054 6 C px
157 -1.689244 6 C py 186 1.680622 7 C py
Vector 353 Occ=0.000000D+00 E= 1.799823D+01
MO Center= -1.5D+00, 1.4D+00, -9.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 6.529070 2 O s 39 6.315777 2 O s
238 3.782688 9 O s 242 3.439562 9 O s
50 -2.894444 2 O dyy 47 -2.860306 2 O dxx
52 -2.870720 2 O dzz 53 -2.540963 2 O dxx
58 -2.504498 2 O dzz 56 -2.428093 2 O dyy
Vector 354 Occ=0.000000D+00 E= 1.814295D+01
MO Center= -1.8D+00, 4.9D-03, -1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.660277 9 O s 238 6.335920 9 O s
213 4.888675 8 C s 39 -4.752882 2 O s
68 -4.456574 3 C s 184 -3.884509 7 C s
35 -3.622955 2 O s 214 3.080332 8 C px
97 3.040686 4 C s 72 -3.004496 3 C s
Vector 355 Occ=0.000000D+00 E= 3.489072D+01
MO Center= 4.1D-01, 1.1D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.313518 5 C s 126 3.201140 5 C s
180 3.166663 7 C s 68 3.119155 3 C s
213 3.120340 8 C s 184 2.919527 7 C s
10 2.734997 1 C s 93 2.735233 4 C s
97 2.516961 4 C s 151 2.251709 6 C s
Vector 356 Occ=0.000000D+00 E= 3.549419D+01
MO Center= -2.4D+00, 1.7D+00, -1.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.594984 1 C s 6 4.559062 1 C s
2 -4.366147 1 C s 27 -3.359404 1 C dyy
29 -3.249862 1 C dzz 24 -3.201195 1 C dxx
18 -2.673950 1 C dxx 21 -2.678849 1 C dyy
23 -2.681676 1 C dzz 1 2.445836 1 C s
Vector 357 Occ=0.000000D+00 E= 3.595678D+01
MO Center= 5.6D-01, -2.2D-01, 3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.742398 5 C s 184 -4.699223 7 C s
122 4.034711 5 C s 180 -4.035268 7 C s
118 -3.151856 5 C s 176 3.093699 7 C s
72 2.693900 3 C s 10 -2.426412 1 C s
201 2.420563 7 C dyy 140 -2.349946 5 C dxx
Vector 358 Occ=0.000000D+00 E= 3.601603D+01
MO Center= -1.9D-01, 5.4D-01, -9.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.944973 8 C s 97 -5.106392 4 C s
93 -3.951082 4 C s 209 3.670474 8 C s
184 -3.496107 7 C s 205 -3.244298 8 C s
126 3.137431 5 C s 89 3.109005 4 C s
114 2.600260 4 C dyy 227 -2.554373 8 C dxx
Vector 359 Occ=0.000000D+00 E= 3.625696D+01
MO Center= -1.3D-01, 6.7D-01, -5.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.543830 3 C s 159 -6.018195 6 C s
64 4.223904 3 C s 155 3.870620 6 C s
60 -3.840370 3 C s 97 -3.405116 4 C s
85 -3.313228 3 C dyy 217 3.293688 8 C s
74 3.034501 3 C py 82 -3.029805 3 C dxx
Vector 360 Occ=0.000000D+00 E= 3.632282D+01
MO Center= 5.8D-01, -2.5D-01, 3.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.194998 6 C s 151 4.968957 6 C s
147 -3.660235 6 C s 217 3.655104 8 C s
72 -3.615372 3 C s 159 -2.719717 6 C s
209 -2.660330 8 C s 172 -2.575215 6 C dyy
169 -2.503841 6 C dxx 93 -2.446739 4 C s
Vector 361 Occ=0.000000D+00 E= 3.666599D+01
MO Center= 7.3D-02, 1.8D-01, 5.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.213568 8 C s 97 4.416646 4 C s
184 -4.141936 7 C s 68 -4.098610 3 C s
126 -3.560029 5 C s 155 3.217623 6 C s
159 -3.193513 6 C s 93 2.998881 4 C s
209 2.858729 8 C s 180 -2.708400 7 C s
Vector 362 Occ=0.000000D+00 E= 6.775395D+01
MO Center= -1.8D+00, 2.1D-01, -1.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.539729 9 O s 238 4.207175 9 O s
39 3.702775 2 O s 234 -3.608626 9 O s
35 2.988542 2 O s 31 -2.470128 2 O s
233 2.245505 9 O s 261 -2.204359 9 O dzz
213 2.189735 8 C s 256 -2.192964 9 O dxx
Vector 363 Occ=0.000000D+00 E= 6.852113D+01
MO Center= -1.6D+00, 1.3D+00, -9.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.293387 2 O s 242 -5.658183 9 O s
213 -5.206934 8 C s 68 4.990372 3 C s
35 4.234289 2 O s 184 4.114431 7 C s
31 -3.663664 2 O s 70 -3.517083 3 C py
72 3.360511 3 C s 97 -3.268299 4 C s
Vector 364 Occ=0.000000D+00 E= 1.947621D+02
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 1.950478 10 S s 264 -1.742749 10 S s
262 -1.553832 10 S s 266 1.199234 10 S s
267 1.058639 10 S s 265 0.835894 10 S s
160 -0.740813 6 C px 274 0.728033 10 S s
161 0.638107 6 C py 287 -0.609215 10 S dxx
center of mass
--------------
x = 0.05449513 y = -0.04841019 z = 0.01538236
moments of inertia (a.u.)
------------------
1849.535815949183 899.199678792054 -928.687752278429
899.199678792054 2131.023890423193 508.397854942962
-928.687752278429 508.397854942962 2850.374076584645
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -41.000000 -41.000000 81.000000
1 1 0 0 0.422263 0.211131 0.211131 0.000000
1 0 1 0 0.630454 0.315227 0.315227 -0.000000
1 0 0 1 0.582340 0.291170 0.291170 -0.000000
2 2 0 0 -65.881777 -454.725019 -454.725019 843.568261
2 1 1 0 1.980016 241.216536 241.216536 -480.453056
2 1 0 1 -6.900893 -254.241958 -254.241958 501.583023
2 0 2 0 -59.768488 -380.252237 -380.252237 700.735986
2 0 1 1 -0.917951 137.414642 137.414642 -275.747236
2 0 0 2 -57.811635 -184.579778 -184.579778 311.347921
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 17
No. of electrons : 82
Alpha electrons : 41
Beta electrons : 41
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 368
number of shells: 156
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 17.0 434
S 1.00 88 21.0 590
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 844
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.934140 3.665896 -2.861021 -0.000527 0.002012 -0.001339
2 O -2.578680 4.077953 -1.594272 0.004185 0.002344 0.002984
3 C -1.161875 2.067413 -0.669345 0.000149 -0.000549 0.000058
4 C 0.938355 2.786957 0.707588 0.000058 0.000090 -0.000035
5 C 2.628137 1.034455 1.749991 -0.000016 -0.000166 -0.000034
6 C 2.154670 -1.514922 1.324410 0.000208 0.000160 0.000194
7 C 0.064856 -2.289093 -0.059654 -0.000051 0.000068 0.000069
8 C -1.751023 -0.576179 -1.115026 0.000476 0.000198 0.000370
9 O -3.667466 -1.335706 -2.351340 -0.000513 -0.000150 0.000174
10 S 4.433897 -3.790084 2.472245 0.000156 0.000137 -0.000246
11 H -5.631663 5.563911 -3.281412 -0.000275 0.000028 -0.000184
12 H -6.300841 2.667583 -1.667232 -0.003492 -0.001875 0.002247
13 H -4.710142 2.584867 -4.608923 -0.000122 -0.002000 -0.004141
14 H 1.250804 4.793044 0.979953 0.000016 0.000002 -0.000025
15 H 4.224719 1.647495 2.864036 0.000025 -0.000029 0.000038
16 H -0.260975 -4.272136 -0.435666 -0.000069 0.000077 0.000061
17 H 2.821048 -5.328570 3.696564 -0.000210 -0.000345 -0.000192
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 71.01 |
----------------------------------------
| WALL | 0.04 | 71.68 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -819.79149104 0.0D+00 0.00419 0.00126 0.00000 0.00000 425.2
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 17
No. of electrons : 82
Alpha electrons : 41
Beta electrons : 41
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 368
number of shells: 156
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 17.0 434
S 1.00 88 21.0 590
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 844
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.10357E-06
Largest S eigenvalue : 9.17002E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
1.10D-06 2.28D-06 6.84D-06 9.17D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Time after variat. SCF: 429.2
Time prior to 1st pass: 429.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249494
Stack Space remaining (MW): 62.26 62256812
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -819.7898667161 -1.39D+03 3.06D-03 8.03D-03 456.3
d= 0,ls=0.0,diis 2 -819.7911000428 -1.23D-03 1.68D-04 6.16D-05 483.4
d= 0,ls=0.0,diis 3 -819.7911063752 -6.33D-06 4.12D-05 5.57D-05 510.7
d= 0,ls=0.0,diis 4 -819.7911125918 -6.22D-06 1.27D-05 4.68D-06 537.9
d= 0,ls=0.0,diis 5 -819.7911128769 -2.85D-07 7.73D-06 2.39D-06 565.0
Total DFT energy = -819.791112876909
One electron energy = -2261.536614769904
Coulomb energy = 958.850286351464
Exchange-Corr. energy = -83.769648961052
Nuclear repulsion energy = 566.664864502583
Numeric. integr. density = 81.999932111671
Total iterative time = 135.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-8.871719D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 0.654154 10 S s 262 0.410929 10 S s
Vector 2 Occ=2.000000D+00 E=-1.900376D+01
MO Center= -1.4D+00, 2.2D+00, -8.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552752 2 O s 31 0.463127 2 O s
39 0.044234 2 O s
Vector 3 Occ=2.000000D+00 E=-1.889089D+01
MO Center= -1.9D+00, -7.1D-01, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.552711 9 O s 234 0.463255 9 O s
242 0.046773 9 O s
Vector 4 Occ=2.000000D+00 E=-1.007930D+01
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565263 1 C s 2 0.453133 1 C s
10 0.079794 1 C s 6 0.026965 1 C s
Vector 5 Occ=2.000000D+00 E=-1.006702D+01
MO Center= -6.1D-01, 1.1D+00, -3.6D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564772 3 C s 60 0.452290 3 C s
68 0.064536 3 C s 64 0.031524 3 C s
Vector 6 Occ=2.000000D+00 E=-1.006257D+01
MO Center= -9.3D-01, -3.0D-01, -5.9D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.564778 8 C s 205 0.452500 8 C s
213 0.052300 8 C s 209 0.034192 8 C s
Vector 7 Occ=2.000000D+00 E=-1.005451D+01
MO Center= 1.1D+00, -8.0D-01, 7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565247 6 C s 147 0.452667 6 C s
155 0.052237 6 C s 151 0.035771 6 C s
159 -0.035648 6 C s 217 0.029958 8 C s
Vector 8 Occ=2.000000D+00 E=-1.002072D+01
MO Center= 4.8D-01, 1.5D+00, 4.0D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564187 4 C s 89 0.451940 4 C s
97 0.043139 4 C s 93 0.037047 4 C s
117 0.033087 5 C s 118 0.026600 5 C s
Vector 9 Occ=2.000000D+00 E=-1.001617D+01
MO Center= 1.4D+00, 5.5D-01, 9.0D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564190 5 C s 118 0.451983 5 C s
126 0.047836 5 C s 122 0.037010 5 C s
88 -0.033208 4 C s 89 -0.026497 4 C s
Vector 10 Occ=2.000000D+00 E=-1.000310D+01
MO Center= 3.2D-02, -1.2D+00, -2.9D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565145 7 C s 176 0.452777 7 C s
184 0.042670 7 C s 180 0.036630 7 C s
Vector 11 Occ=2.000000D+00 E=-7.803327D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 0.589676 10 S s 264 0.521144 10 S s
263 -0.320505 10 S s 262 -0.119587 10 S s
266 0.027885 10 S s
Vector 12 Occ=2.000000D+00 E=-5.766969D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.583786 10 S py 273 -0.393003 10 S pz
269 0.311917 10 S py 270 -0.209955 10 S pz
271 0.068335 10 S px 279 0.051050 10 S py
268 0.036457 10 S px 280 -0.034131 10 S pz
Vector 13 Occ=2.000000D+00 E=-5.763392D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.699061 10 S px 268 0.373646 10 S px
272 -0.101936 10 S py 278 0.060391 10 S px
269 -0.054524 10 S py 273 -0.030174 10 S pz
Vector 14 Occ=2.000000D+00 E=-5.757474D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.587325 10 S pz 272 0.385773 10 S py
270 0.314053 10 S pz 269 0.206299 10 S py
271 0.081566 10 S px 280 0.049089 10 S pz
268 0.043630 10 S px 279 0.032411 10 S py
Vector 15 Occ=2.000000D+00 E=-9.036183D-01
MO Center= -1.4D+00, 1.9D+00, -8.6D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.504105 2 O s 39 0.329701 2 O s
31 -0.169212 2 O s 64 0.125762 3 C s
6 0.111885 1 C s 30 -0.109558 2 O s
68 0.090053 3 C s 37 -0.064699 2 O py
209 0.063614 8 C s 10 0.062640 1 C s
Vector 16 Occ=2.000000D+00 E=-8.091665D-01
MO Center= -1.6D+00, -5.2D-01, -1.0D+00, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.458027 9 O s 242 0.362342 9 O s
209 0.203485 8 C s 213 0.158589 8 C s
234 -0.159149 9 O s 233 -0.103190 9 O s
205 -0.096364 8 C s 68 -0.091671 3 C s
180 0.083972 7 C s 39 -0.082805 2 O s
Vector 17 Occ=2.000000D+00 E=-6.963200D-01
MO Center= 7.3D-01, -1.6D-01, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.281086 6 C s 122 0.226482 5 C s
93 0.197408 4 C s 266 0.190576 10 S s
180 0.165450 7 C s 64 0.132981 3 C s
265 -0.106226 10 S s 242 -0.103851 9 O s
147 -0.102085 6 C s 238 -0.098923 9 O s
Vector 18 Occ=2.000000D+00 E=-6.327046D-01
MO Center= 5.7D-01, -1.1D-01, 4.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.365915 10 S s 93 -0.218005 4 C s
64 -0.209246 3 C s 265 -0.199348 10 S s
267 0.170101 10 S s 151 0.161887 6 C s
6 0.139561 1 C s 264 -0.122838 10 S s
68 -0.120610 3 C s 155 0.082840 6 C s
Vector 19 Occ=2.000000D+00 E=-5.786108D-01
MO Center= -3.6D-01, 4.5D-01, -1.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.337263 10 S s 6 -0.288703 1 C s
265 -0.180966 10 S s 267 0.159673 10 S s
122 -0.155438 5 C s 64 0.135936 3 C s
36 0.112767 2 O px 264 -0.111330 10 S s
2 0.103484 1 C s 10 -0.101627 1 C s
Vector 20 Occ=2.000000D+00 E=-5.655131D-01
MO Center= 2.9D-01, -2.1D-01, 1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.301925 7 C s 122 -0.224928 5 C s
209 0.191571 8 C s 93 -0.176762 4 C s
184 0.164913 7 C s 238 -0.139665 9 O s
242 -0.129706 9 O s 266 -0.127556 10 S s
176 -0.113936 7 C s 97 -0.104491 4 C s
Vector 21 Occ=2.000000D+00 E=-5.185761D-01
MO Center= -5.3D-01, 5.8D-01, -2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.265724 1 C s 266 0.232271 10 S s
64 0.175498 3 C s 151 -0.174312 6 C s
35 -0.172646 2 O s 122 -0.143519 5 C s
39 -0.130949 2 O s 93 0.125779 4 C s
265 -0.122616 10 S s 209 0.112572 8 C s
Vector 22 Occ=2.000000D+00 E=-4.491643D-01
MO Center= 9.8D-03, 3.4D-01, 2.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.224115 4 C s 180 0.196887 7 C s
64 -0.156731 3 C s 209 -0.146897 8 C s
211 -0.130001 8 C py 122 -0.111102 5 C s
66 0.106761 3 C py 330 0.103450 14 H s
97 0.101771 4 C s 124 0.090625 5 C py
Vector 23 Occ=2.000000D+00 E=-4.197996D-01
MO Center= -2.6D-01, 2.8D-01, -1.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.222895 6 C s 209 -0.200275 8 C s
266 -0.128564 10 S s 122 -0.126412 5 C s
64 0.120441 3 C s 6 0.114163 1 C s
181 0.114324 7 C px 238 0.107057 9 O s
36 0.101783 2 O px 213 -0.100811 8 C s
Vector 24 Occ=2.000000D+00 E=-3.688037D-01
MO Center= -4.1D-01, 8.5D-01, -2.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.132062 2 O px 37 -0.126456 2 O py
340 0.126880 15 H s 41 -0.106419 2 O py
122 0.106853 5 C s 184 0.100728 7 C s
65 -0.098627 3 C px 40 0.098069 2 O px
7 -0.096701 1 C px 151 -0.096044 6 C s
Vector 25 Occ=2.000000D+00 E=-3.385756D-01
MO Center= -4.8D-01, 6.4D-01, -2.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.122424 2 O py 8 0.119138 1 C py
181 -0.113336 7 C px 211 -0.113073 8 C py
124 -0.110025 5 C py 152 0.108526 6 C px
300 0.108255 11 H s 94 -0.103500 4 C px
41 0.102919 2 O py 282 0.095634 10 S py
Vector 26 Occ=2.000000D+00 E=-3.205852D-01
MO Center= 7.2D-01, -2.8D-01, 5.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 0.207243 10 S py 283 -0.147502 10 S pz
360 -0.142578 17 H s 153 -0.129790 6 C py
95 0.123434 4 C py 279 0.115995 10 S py
213 0.109593 8 C s 330 0.106409 14 H s
359 -0.094979 17 H s 36 -0.093484 2 O px
Vector 27 Occ=2.000000D+00 E=-3.166926D-01
MO Center= -2.1D+00, 1.7D+00, -1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.224974 1 C pz 38 0.174529 2 O pz
5 0.158595 1 C pz 42 0.151616 2 O pz
320 -0.142364 13 H s 310 0.140804 12 H s
13 0.132396 1 C pz 36 -0.129514 2 O px
34 0.119362 2 O pz 319 -0.110522 13 H s
Vector 28 Occ=2.000000D+00 E=-2.860859D-01
MO Center= -9.7D-01, 9.1D-01, -5.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.192473 1 C py 300 0.163330 11 H s
4 0.136967 1 C py 299 0.124592 11 H s
12 0.116109 1 C py 211 0.113084 8 C py
301 0.097966 11 H s 181 0.095758 7 C px
281 -0.092713 10 S px 266 -0.091549 10 S s
Vector 29 Occ=2.000000D+00 E=-2.770280D-01
MO Center= 6.7D-02, 1.9D-01, 5.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.180785 7 C py 95 0.163921 4 C py
64 -0.151207 3 C s 209 0.150213 8 C s
350 -0.139560 16 H s 330 0.135214 14 H s
178 0.127296 7 C py 186 0.122121 7 C py
349 -0.117423 16 H s 91 0.115623 4 C py
Vector 30 Occ=2.000000D+00 E=-2.584083D-01
MO Center= 8.5D-01, -6.6D-02, 5.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.164374 10 S px 266 0.162884 10 S s
267 0.160825 10 S s 283 -0.145210 10 S pz
360 -0.134491 17 H s 94 0.132522 4 C px
125 -0.122442 5 C pz 95 -0.112972 4 C py
124 0.096787 5 C py 123 -0.094518 5 C px
Vector 31 Occ=2.000000D+00 E=-2.446758D-01
MO Center= -2.4D-01, -5.2D-01, -1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.191868 9 O s 239 -0.159521 9 O px
238 0.156827 9 O s 210 0.150631 8 C px
182 0.136679 7 C py 241 -0.122394 9 O pz
123 0.121029 5 C px 243 -0.119376 9 O px
281 0.119166 10 S px 235 -0.113684 9 O px
Vector 32 Occ=2.000000D+00 E=-2.300004D-01
MO Center= -3.8D-01, 2.5D-01, -2.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.146271 8 C pz 96 0.119360 4 C pz
9 -0.116464 1 C pz 67 0.110140 3 C pz
65 -0.104386 3 C px 360 -0.099972 17 H s
208 0.096124 8 C pz 71 0.091494 3 C pz
97 -0.089118 4 C s 266 0.089475 10 S s
Vector 33 Occ=2.000000D+00 E=-2.107252D-01
MO Center= -3.6D-01, 4.7D-01, -2.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.270836 3 C s 217 -0.195157 8 C s
281 0.176863 10 S px 37 -0.154897 2 O py
153 0.145859 6 C py 41 -0.139916 2 O py
8 0.119986 1 C py 124 -0.120164 5 C py
188 -0.119775 7 C s 242 0.116834 9 O s
Vector 34 Occ=2.000000D+00 E=-2.023509D-01
MO Center= 3.3D-01, -6.8D-01, 1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.240441 10 S px 159 -0.151139 6 C s
210 -0.135319 8 C px 282 -0.135641 10 S py
278 0.133551 10 S px 239 0.131889 9 O px
284 0.120290 10 S px 154 -0.118796 6 C pz
242 -0.118691 9 O s 217 0.112363 8 C s
Vector 35 Occ=2.000000D+00 E=-1.895683D-01
MO Center= -9.7D-01, 9.1D-01, -5.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.268463 8 C s 72 -0.264043 3 C s
37 0.255862 2 O py 41 0.230643 2 O py
33 0.176789 2 O py 159 -0.164243 6 C s
39 0.152663 2 O s 188 0.149379 7 C s
211 0.132109 8 C py 66 -0.128366 3 C py
Vector 36 Occ=2.000000D+00 E=-1.773129D-01
MO Center= -9.9D-01, 7.7D-01, -6.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.246452 2 O pz 42 0.231323 2 O pz
34 0.169279 2 O pz 159 -0.145628 6 C s
241 -0.126985 9 O pz 217 0.111471 8 C s
245 -0.111070 9 O pz 320 0.110780 13 H s
281 -0.107984 10 S px 9 -0.101013 1 C pz
Vector 37 Occ=2.000000D+00 E=-1.635331D-01
MO Center= 1.5D-01, -5.0D-01, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.175891 9 O pz 245 0.161602 9 O pz
212 0.144295 8 C pz 283 -0.142982 10 S pz
125 -0.133089 5 C pz 159 -0.128808 6 C s
239 -0.128936 9 O px 237 0.120933 9 O pz
281 -0.114394 10 S px 154 -0.112648 6 C pz
Vector 38 Occ=2.000000D+00 E=-1.215064D-01
MO Center= 1.5D+00, -9.0D-01, 8.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.485376 6 C s 283 0.377682 10 S pz
132 0.276073 5 C py 101 -0.259469 4 C s
282 0.255874 10 S py 286 0.245529 10 S pz
217 -0.230883 8 C s 102 -0.203266 4 C px
280 0.187226 10 S pz 285 0.179766 10 S py
Vector 39 Occ=2.000000D+00 E=-7.609343D-02
MO Center= 4.5D-01, -1.9D-01, 2.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.351507 6 C s 217 -0.234827 8 C s
102 -0.218712 4 C px 132 0.201338 5 C py
283 0.193276 10 S pz 101 -0.192164 4 C s
96 0.163744 4 C pz 183 -0.162714 7 C pz
154 -0.152938 6 C pz 274 0.147248 10 S s
Vector 40 Occ=2.000000D+00 E=-6.112803D-02
MO Center= -1.6D+00, -5.2D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -0.428406 8 C s 72 0.414781 3 C s
240 -0.363621 9 O py 244 -0.363361 9 O py
159 0.344237 6 C s 236 -0.254813 9 O py
188 -0.248236 7 C s 219 -0.158270 8 C py
215 0.156875 8 C py 248 -0.116708 9 O py
Vector 41 Occ=2.000000D+00 E=-2.086302D-02
MO Center= -4.7D-01, 1.8D-02, -3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 0.219708 10 S s 241 -0.209587 9 O pz
245 -0.201727 9 O pz 160 -0.197292 6 C px
159 -0.189041 6 C s 72 0.176810 3 C s
73 -0.176776 3 C px 125 -0.152892 5 C pz
127 0.152880 5 C px 67 0.145698 3 C pz
Vector 42 Occ=0.000000D+00 E= 9.456477D-02
MO Center= 5.5D-01, -4.4D-01, 1.1D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 5.362961 10 S s 217 -4.698240 8 C s
159 4.656470 6 C s 14 3.824843 1 C s
74 -3.134232 3 C py 161 2.882316 6 C py
160 -2.751912 6 C px 72 2.634543 3 C s
342 -2.525609 15 H s 103 2.348555 4 C py
Vector 43 Occ=0.000000D+00 E= 9.727379D-02
MO Center= -1.8D+00, 1.4D+00, -5.9D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.362815 1 C s 302 -2.999485 11 H s
274 -2.583140 10 S s 72 -2.470202 3 C s
362 1.623311 17 H s 217 1.605461 8 C s
103 1.329158 4 C py 332 -1.314521 14 H s
188 1.195067 7 C s 130 1.031341 5 C s
Vector 44 Occ=0.000000D+00 E= 1.077378D-01
MO Center= 1.5D+00, 1.8D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.007132 3 C s 217 -6.373472 8 C s
159 6.071957 6 C s 342 -4.382773 15 H s
332 -3.747563 14 H s 103 3.383474 4 C py
131 3.132434 5 C px 188 -3.001953 7 C s
74 -2.614954 3 C py 160 -2.563142 6 C px
Vector 45 Occ=0.000000D+00 E= 1.230694D-01
MO Center= 2.3D+00, -2.2D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 3.265782 10 S s 342 -2.311148 15 H s
275 -1.731519 10 S px 188 -1.566792 7 C s
276 1.555829 10 S py 131 1.506654 5 C px
217 -1.380264 8 C s 352 1.333033 16 H s
133 1.192213 5 C pz 162 -1.194319 6 C pz
Vector 46 Occ=0.000000D+00 E= 1.282787D-01
MO Center= -9.8D-01, 1.8D+00, -3.6D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.931190 1 C s 342 -4.473927 15 H s
332 4.118075 14 H s 274 -3.946795 10 S s
159 3.586918 6 C s 302 3.563068 11 H s
73 3.109049 3 C px 16 -2.918088 1 C py
312 -2.884257 12 H s 74 -2.481568 3 C py
Vector 47 Occ=0.000000D+00 E= 1.318258D-01
MO Center= 3.0D-01, -1.1D+00, -2.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -6.072043 16 H s 159 5.860459 6 C s
190 -5.443384 7 C py 274 4.527469 10 S s
103 4.458328 4 C py 161 4.457727 6 C py
332 -3.842187 14 H s 342 3.557151 15 H s
217 -3.461359 8 C s 131 -3.080025 5 C px
Vector 48 Occ=0.000000D+00 E= 1.377569D-01
MO Center= -1.5D+00, 7.9D-01, 8.4D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.103889 6 C s 274 -4.520253 10 S s
312 4.066694 12 H s 302 -3.990467 11 H s
332 3.456165 14 H s 16 2.489836 1 C py
160 2.391197 6 C px 352 -2.188024 16 H s
102 -2.126092 4 C px 132 2.098438 5 C py
Vector 49 Occ=0.000000D+00 E= 1.424232D-01
MO Center= -2.1D+00, 9.4D-01, -2.4D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 4.728460 13 H s 274 -2.328677 10 S s
72 2.200212 3 C s 312 -2.074484 12 H s
302 -1.937944 11 H s 14 -1.830890 1 C s
332 1.701417 14 H s 159 1.533445 6 C s
103 -1.466604 4 C py 16 1.280315 1 C py
Vector 50 Occ=0.000000D+00 E= 1.500981D-01
MO Center= 1.6D+00, -5.7D-01, 8.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.612674 5 C px 342 -1.499685 15 H s
160 -1.213778 6 C px 322 1.148530 13 H s
275 1.098828 10 S px 332 0.937899 14 H s
102 -0.905763 4 C px 159 0.814800 6 C s
277 -0.741435 10 S pz 190 -0.726101 7 C py
Vector 51 Occ=0.000000D+00 E= 1.547309D-01
MO Center= 6.6D-01, -1.4D+00, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -6.406379 16 H s 159 6.221474 6 C s
274 4.946865 10 S s 190 -4.604913 7 C py
161 4.263081 6 C py 132 4.241207 5 C py
130 3.951156 5 C s 101 -3.634656 4 C s
102 -3.627977 4 C px 160 -3.224415 6 C px
Vector 52 Occ=0.000000D+00 E= 1.606090D-01
MO Center= -1.0D+00, 1.4D+00, -4.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.496955 3 C s 217 -5.015551 8 C s
188 -2.878963 7 C s 101 2.850947 4 C s
14 -2.764946 1 C s 332 2.481707 14 H s
130 -2.441176 5 C s 131 2.201623 5 C px
15 -2.055628 1 C px 73 -1.997042 3 C px
Vector 53 Occ=0.000000D+00 E= 1.707748D-01
MO Center= 8.5D-01, -5.2D-01, 5.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 10.803008 10 S s 161 5.505821 6 C py
160 -5.423109 6 C px 217 -4.371197 8 C s
162 -3.499209 6 C pz 342 -3.298225 15 H s
188 -2.658001 7 C s 133 2.244527 5 C pz
190 -2.072897 7 C py 72 1.887619 3 C s
Vector 54 Occ=0.000000D+00 E= 1.802366D-01
MO Center= 1.8D+00, -1.2D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.016171 8 C s 342 6.193934 15 H s
159 -4.635725 6 C s 72 -4.326432 3 C s
188 4.156049 7 C s 160 4.072980 6 C px
131 -3.843438 5 C px 332 -3.815124 14 H s
274 -3.494962 10 S s 132 -3.219279 5 C py
Vector 55 Occ=0.000000D+00 E= 1.904131D-01
MO Center= 5.3D-01, -5.4D-02, 4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 7.965818 10 S s 74 6.404114 3 C py
217 5.675288 8 C s 72 -5.552038 3 C s
159 -5.322701 6 C s 14 -5.104737 1 C s
73 -4.308405 3 C px 131 -3.228502 5 C px
75 -3.164336 3 C pz 15 -2.763994 1 C px
Vector 56 Occ=0.000000D+00 E= 1.909857D-01
MO Center= -1.2D-03, 5.0D-01, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 13.431330 10 S s 161 8.089631 6 C py
160 -6.333982 6 C px 217 -5.519736 8 C s
103 5.115838 4 C py 74 -4.948176 3 C py
102 -4.385244 4 C px 190 -3.720416 7 C py
159 3.639703 6 C s 322 3.398024 13 H s
Vector 57 Occ=0.000000D+00 E= 2.014007D-01
MO Center= -4.7D-01, 2.5D-01, -4.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 16.872706 10 S s 159 -12.772357 6 C s
161 6.263200 6 C py 160 -5.638277 6 C px
74 4.495362 3 C py 217 4.326330 8 C s
162 -4.122688 6 C pz 362 -4.062337 17 H s
275 -3.960173 10 S px 132 -3.656335 5 C py
Vector 58 Occ=0.000000D+00 E= 2.074326D-01
MO Center= 1.2D+00, -7.9D-01, 9.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 17.772050 10 S s 160 -8.588799 6 C px
217 -8.436048 8 C s 161 6.701501 6 C py
72 6.641807 3 C s 188 -6.375192 7 C s
162 -5.187090 6 C pz 275 -4.959720 10 S px
362 -4.279528 17 H s 131 3.208907 5 C px
Vector 59 Occ=0.000000D+00 E= 2.130964D-01
MO Center= -6.1D-01, 1.3D-01, -1.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -10.089947 8 C s 72 9.527482 3 C s
188 -6.067208 7 C s 219 -5.176661 8 C py
74 -4.298692 3 C py 130 -4.206117 5 C s
302 3.888498 11 H s 159 3.573222 6 C s
274 3.373269 10 S s 160 -2.574002 6 C px
Vector 60 Occ=0.000000D+00 E= 2.168559D-01
MO Center= 6.8D-01, 1.5D+00, 6.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.020595 6 C s 217 -28.384090 8 C s
72 23.631329 3 C s 74 -14.392619 3 C py
188 -13.232281 7 C s 103 9.568741 4 C py
160 -8.939895 6 C px 219 -7.382333 8 C py
342 -6.712457 15 H s 161 6.167698 6 C py
Vector 61 Occ=0.000000D+00 E= 2.190233D-01
MO Center= -6.3D-01, -4.5D-02, 3.0D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.942300 8 C s 159 -11.011947 6 C s
274 -8.336678 10 S s 72 -8.041779 3 C s
188 7.888826 7 C s 14 6.237825 1 C s
160 6.026616 6 C px 74 5.869943 3 C py
132 -4.982221 5 C py 219 5.000099 8 C py
Vector 62 Occ=0.000000D+00 E= 2.229347D-01
MO Center= 1.0D+00, -2.5D-01, -1.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.032149 6 C s 217 -15.191761 8 C s
274 14.241694 10 S s 74 -11.038256 3 C py
14 10.921901 1 C s 101 -10.892836 4 C s
132 10.319264 5 C py 102 -10.038220 4 C px
161 9.368182 6 C py 188 -7.588112 7 C s
Vector 63 Occ=0.000000D+00 E= 2.294095D-01
MO Center= -9.9D-01, 7.7D-02, -6.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.430457 1 C s 217 6.169550 8 C s
72 -5.972647 3 C s 159 -4.625055 6 C s
103 -4.118639 4 C py 322 -3.890723 13 H s
332 3.625696 14 H s 246 -3.478436 9 O s
218 -3.426877 8 C px 188 2.988436 7 C s
Vector 64 Occ=0.000000D+00 E= 2.365332D-01
MO Center= 2.0D-02, 4.3D-01, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.650902 6 C s 217 -15.190512 8 C s
74 -7.938222 3 C py 72 7.732021 3 C s
188 -6.573439 7 C s 132 4.982512 5 C py
131 -4.189411 5 C px 73 -4.060889 3 C px
101 -3.940067 4 C s 312 3.702807 12 H s
Vector 65 Occ=0.000000D+00 E= 2.409707D-01
MO Center= -2.3D-01, -6.1D-01, 4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.034852 6 C s 74 -9.331760 3 C py
217 -8.833629 8 C s 190 -8.075538 7 C py
352 -7.734980 16 H s 101 -6.725873 4 C s
132 6.206675 5 C py 102 -5.201413 4 C px
130 4.638003 5 C s 274 4.560308 10 S s
Vector 66 Occ=0.000000D+00 E= 2.472466D-01
MO Center= 4.9D-01, 9.4D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.550591 6 C s 14 -6.310442 1 C s
131 -6.180559 5 C px 103 6.095532 4 C py
101 -4.811203 4 C s 73 -4.650446 3 C px
332 -4.588375 14 H s 104 -4.060616 4 C pz
217 -4.060779 8 C s 342 4.028330 15 H s
Vector 67 Occ=0.000000D+00 E= 2.506237D-01
MO Center= -5.5D-01, 1.1D+00, 1.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 15.848715 10 S s 14 -12.774640 1 C s
72 11.756502 3 C s 217 -10.806303 8 C s
160 -9.828346 6 C px 161 9.728267 6 C py
73 -8.936846 3 C px 188 -6.697795 7 C s
103 6.304852 4 C py 342 6.218053 15 H s
Vector 68 Occ=0.000000D+00 E= 2.547791D-01
MO Center= 1.5D-01, -2.9D-01, -2.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.250364 6 C s 72 -10.325680 3 C s
101 -10.174697 4 C s 132 10.183210 5 C py
160 8.464761 6 C px 274 -8.410755 10 S s
190 7.623901 7 C py 352 6.848364 16 H s
162 6.048935 6 C pz 102 -5.577045 4 C px
Vector 69 Occ=0.000000D+00 E= 2.616284D-01
MO Center= -8.2D-01, 7.3D-01, -1.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.389091 3 C s 14 -7.089803 1 C s
16 6.145769 1 C py 302 -6.112049 11 H s
101 6.045801 4 C s 103 -5.910981 4 C py
332 5.497536 14 H s 131 5.425893 5 C px
352 -5.116370 16 H s 342 -4.431171 15 H s
Vector 70 Occ=0.000000D+00 E= 2.686486D-01
MO Center= 1.0D-01, 4.5D-01, 1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.420216 3 C s 159 -38.227458 6 C s
101 32.124454 4 C s 130 -26.907835 5 C s
132 -25.675518 5 C py 102 24.691210 4 C px
104 12.799107 4 C pz 131 12.328512 5 C px
188 -11.697123 7 C s 160 -11.607279 6 C px
Vector 71 Occ=0.000000D+00 E= 2.725269D-01
MO Center= 3.3D-01, -2.5D-01, 8.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.566776 3 C s 217 -19.210050 8 C s
274 13.777567 10 S s 188 -13.641482 7 C s
101 12.305833 4 C s 130 -11.679451 5 C s
132 -8.219710 5 C py 102 7.988826 4 C px
160 -7.683024 6 C px 162 -6.723113 6 C pz
Vector 72 Occ=0.000000D+00 E= 2.776115D-01
MO Center= -5.9D-01, 9.4D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 35.193205 6 C s 217 -26.968369 8 C s
132 15.929752 5 C py 102 -12.148618 4 C px
101 -11.883808 4 C s 72 11.023025 3 C s
188 -10.843046 7 C s 73 -8.388581 3 C px
104 -8.300211 4 C pz 74 -7.230662 3 C py
Vector 73 Occ=0.000000D+00 E= 2.791512D-01
MO Center= 1.4D-01, -7.0D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -9.863900 8 C s 72 9.329334 3 C s
160 -7.285120 6 C px 159 6.237665 6 C s
274 5.371256 10 S s 188 -5.084690 7 C s
352 -4.169254 16 H s 190 -4.020012 7 C py
161 3.473702 6 C py 73 -3.170209 3 C px
Vector 74 Occ=0.000000D+00 E= 2.870248D-01
MO Center= -1.1D-01, 2.3D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.942114 3 C s 217 -14.164120 8 C s
188 -9.434865 7 C s 274 7.917658 10 S s
130 -7.766246 5 C s 75 -6.545050 3 C pz
104 5.951262 4 C pz 219 -5.794411 8 C py
160 -5.339006 6 C px 190 4.568744 7 C py
Vector 75 Occ=0.000000D+00 E= 2.909164D-01
MO Center= -9.1D-01, 7.8D-01, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.217070 3 C s 217 -16.136628 8 C s
188 -9.427823 7 C s 130 -9.022536 5 C s
132 -8.534004 5 C py 101 8.061881 4 C s
74 -6.749370 3 C py 102 5.771816 4 C px
219 -5.428540 8 C py 159 4.488239 6 C s
Vector 76 Occ=0.000000D+00 E= 2.973020D-01
MO Center= -6.5D-02, 5.6D-01, -6.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -15.343874 6 C s 72 15.167439 3 C s
101 10.697534 4 C s 130 -10.108677 5 C s
103 -9.208343 4 C py 160 -7.473218 6 C px
74 7.075465 3 C py 219 -6.391010 8 C py
274 6.393778 10 S s 102 6.280954 4 C px
Vector 77 Occ=0.000000D+00 E= 3.034339D-01
MO Center= -1.0D+00, 3.4D-01, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.717809 6 C pz 220 6.733214 8 C pz
191 -6.221080 7 C pz 75 -5.944922 3 C pz
274 -5.255968 10 S s 322 4.535118 13 H s
103 4.066681 4 C py 133 -3.970219 5 C pz
190 -3.966272 7 C py 73 3.800749 3 C px
Vector 78 Occ=0.000000D+00 E= 3.143143D-01
MO Center= -6.3D-01, 1.1D-01, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 6.679011 10 S s 220 -4.302334 8 C pz
191 2.807570 7 C pz 72 -2.674012 3 C s
132 2.508195 5 C py 73 -2.255161 3 C px
101 -2.172321 4 C s 218 2.060412 8 C px
74 1.874912 3 C py 75 1.580015 3 C pz
Vector 79 Occ=0.000000D+00 E= 3.183628D-01
MO Center= -1.6D-01, -1.6D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 58.082573 3 C s 101 30.483989 4 C s
217 -30.226841 8 C s 130 -25.495464 5 C s
132 -21.079052 5 C py 188 -19.279324 7 C s
219 -16.337718 8 C py 102 15.915838 4 C px
274 -14.752702 10 S s 161 -12.550062 6 C py
Vector 80 Occ=0.000000D+00 E= 3.344787D-01
MO Center= -1.4D-01, 4.0D-01, -6.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 43.079708 6 C s 217 -24.091063 8 C s
132 15.499628 5 C py 74 -14.704544 3 C py
274 -14.528695 10 S s 102 -14.338904 4 C px
101 -13.755091 4 C s 104 -10.017660 4 C pz
188 -8.637255 7 C s 160 8.508605 6 C px
Vector 81 Occ=0.000000D+00 E= 3.436642D-01
MO Center= -8.4D-01, 5.6D-01, -6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 36.346551 8 C s 72 -32.001469 3 C s
159 -23.008610 6 C s 188 19.051887 7 C s
74 15.983384 3 C py 130 11.219698 5 C s
219 9.772698 8 C py 160 6.944183 6 C px
14 -5.861895 1 C s 101 -5.735783 4 C s
Vector 82 Occ=0.000000D+00 E= 3.495639D-01
MO Center= -1.2D+00, 5.1D-01, -5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.085218 6 C s 101 -20.844791 4 C s
130 20.476353 5 C s 102 -20.135525 4 C px
72 -19.397911 3 C s 132 19.338036 5 C py
161 11.369453 6 C py 104 -11.105210 4 C pz
218 -10.773007 8 C px 74 -8.283965 3 C py
Vector 83 Occ=0.000000D+00 E= 3.539872D-01
MO Center= -1.3D-01, 1.2D+00, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 50.623008 6 C s 217 -40.933186 8 C s
74 -33.298330 3 C py 102 -26.172779 4 C px
101 -22.396995 4 C s 132 22.498656 5 C py
274 21.091104 10 S s 103 20.523893 4 C py
161 20.343720 6 C py 188 -17.848954 7 C s
Vector 84 Occ=0.000000D+00 E= 3.627892D-01
MO Center= 4.9D-01, -6.5D-02, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 34.061556 10 S s 217 -25.276156 8 C s
160 -24.571455 6 C px 72 22.374571 3 C s
188 -18.033824 7 C s 161 17.754818 6 C py
162 -15.885219 6 C pz 130 -9.910756 5 C s
73 -9.304287 3 C px 219 -8.589665 8 C py
Vector 85 Occ=0.000000D+00 E= 3.852139D-01
MO Center= -4.8D-01, 1.0D+00, -3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.164399 3 C s 217 -28.665913 8 C s
159 18.179351 6 C s 188 -14.879283 7 C s
160 -10.447450 6 C px 73 -10.217649 3 C px
74 -8.928601 3 C py 274 8.142295 10 S s
161 7.573651 6 C py 162 -7.013573 6 C pz
Vector 86 Occ=0.000000D+00 E= 3.882310D-01
MO Center= 9.8D-01, -1.3D-01, 6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.455528 6 C s 217 -15.321828 8 C s
72 11.735358 3 C s 14 -10.099511 1 C s
103 7.910083 4 C py 73 -6.117699 3 C px
74 -5.537895 3 C py 160 -5.374129 6 C px
188 -5.258915 7 C s 161 5.216438 6 C py
Vector 87 Occ=0.000000D+00 E= 4.015328D-01
MO Center= -8.6D-01, 3.1D-01, -5.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.109164 1 C s 72 -14.960291 3 C s
73 10.509012 3 C px 274 -9.928856 10 S s
132 9.697756 5 C py 159 9.689175 6 C s
101 -9.122159 4 C s 160 8.565780 6 C px
102 -7.745966 4 C px 190 6.928233 7 C py
Vector 88 Occ=0.000000D+00 E= 4.037624D-01
MO Center= -2.3D-01, 5.5D-01, -1.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.550037 8 C s 159 -22.909190 6 C s
274 -19.564037 10 S s 132 -13.547136 5 C py
160 11.990206 6 C px 102 11.504795 4 C px
188 11.559628 7 C s 161 -11.355106 6 C py
72 -9.194354 3 C s 101 8.560336 4 C s
Vector 89 Occ=0.000000D+00 E= 4.077800D-01
MO Center= -6.3D-01, 5.6D-01, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 15.926685 10 S s 161 10.337445 6 C py
160 -8.885835 6 C px 73 -5.680757 3 C px
190 -4.994080 7 C py 159 -4.916444 6 C s
74 4.579467 3 C py 162 -4.465652 6 C pz
75 -3.911185 3 C pz 352 -3.276708 16 H s
Vector 90 Occ=0.000000D+00 E= 4.156045D-01
MO Center= 1.9D-01, -3.6D-01, 9.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.640940 3 C s 101 16.868856 4 C s
130 -14.116804 5 C s 132 -13.201775 5 C py
159 -12.068200 6 C s 102 11.288305 4 C px
14 -11.165339 1 C s 160 -10.942429 6 C px
217 -9.979483 8 C s 188 -9.712305 7 C s
Vector 91 Occ=0.000000D+00 E= 4.192603D-01
MO Center= -3.4D-01, 1.0D+00, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.168405 6 C s 217 -24.272207 8 C s
72 18.518028 3 C s 188 -12.182721 7 C s
74 -11.798111 3 C py 132 9.743075 5 C py
102 -8.479257 4 C px 219 -6.733909 8 C py
332 6.721513 14 H s 103 -6.434559 4 C py
Vector 92 Occ=0.000000D+00 E= 4.322193D-01
MO Center= 7.9D-01, 8.3D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -19.372771 8 C s 72 18.574116 3 C s
188 -11.046294 7 C s 159 10.681031 6 C s
274 8.403505 10 S s 103 8.090868 4 C py
74 -7.591057 3 C py 73 -6.602674 3 C px
130 -6.543186 5 C s 160 -5.999540 6 C px
Vector 93 Occ=0.000000D+00 E= 4.368251D-01
MO Center= 1.4D+00, -8.4D-01, 9.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 12.084692 10 S s 160 -9.183256 6 C px
217 -8.532742 8 C s 161 8.389529 6 C py
72 7.148185 3 C s 73 -6.651902 3 C px
103 5.662061 4 C py 75 -4.803347 3 C pz
97 4.445425 4 C s 188 -4.218670 7 C s
Vector 94 Occ=0.000000D+00 E= 4.389208D-01
MO Center= 8.4D-01, -1.8D-01, 4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.923658 3 C s 159 -14.701927 6 C s
101 13.985741 4 C s 102 12.308849 4 C px
132 -11.156660 5 C py 130 -10.490547 5 C s
274 -9.530175 10 S s 161 -8.140495 6 C py
104 6.987085 4 C pz 103 -6.693430 4 C py
Vector 95 Occ=0.000000D+00 E= 4.595651D-01
MO Center= -1.7D+00, -5.6D-03, -1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.520304 3 C s 217 -16.913583 8 C s
14 14.357363 1 C s 188 -11.389992 7 C s
160 -10.258190 6 C px 130 -9.743639 5 C s
274 9.255383 10 S s 101 8.819901 4 C s
132 -7.954383 5 C py 74 -7.662360 3 C py
Vector 96 Occ=0.000000D+00 E= 4.639148D-01
MO Center= 3.6D-01, -4.9D-01, 3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.486028 3 C s 130 -16.382301 5 C s
101 15.666447 4 C s 217 -14.655808 8 C s
188 -12.198377 7 C s 132 -11.131880 5 C py
102 10.654249 4 C px 159 -10.569755 6 C s
219 -9.153520 8 C py 104 7.815293 4 C pz
Vector 97 Occ=0.000000D+00 E= 4.654302D-01
MO Center= -1.1D+00, 1.5D-02, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.661015 3 C s 217 -11.671188 8 C s
101 7.673790 4 C s 188 -7.371787 7 C s
130 -6.982370 5 C s 73 -6.939192 3 C px
43 -6.014563 2 O s 132 -5.831567 5 C py
102 5.449972 4 C px 14 -4.975625 1 C s
Vector 98 Occ=0.000000D+00 E= 4.786244D-01
MO Center= -6.7D-01, -6.5D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.268699 6 C s 217 -18.922271 8 C s
161 14.370906 6 C py 103 13.594450 4 C py
190 -11.916605 7 C py 74 -11.580170 3 C py
274 8.526796 10 S s 352 -8.564612 16 H s
102 -7.642438 4 C px 101 -7.023917 4 C s
Vector 99 Occ=0.000000D+00 E= 4.829638D-01
MO Center= -3.9D-01, 7.5D-02, -4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.409064 3 C s 101 12.637101 4 C s
43 -8.468921 2 O s 130 -6.890164 5 C s
217 -6.441916 8 C s 132 -5.936432 5 C py
102 5.496080 4 C px 190 -5.431759 7 C py
188 -4.737101 7 C s 10 4.689786 1 C s
Vector 100 Occ=0.000000D+00 E= 4.855217D-01
MO Center= -9.6D-03, -4.5D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.758389 3 C s 217 -18.080083 8 C s
159 14.326365 6 C s 274 -10.889743 10 S s
74 -10.402294 3 C py 188 -9.336871 7 C s
101 7.316123 4 C s 131 5.940783 5 C px
246 4.990225 9 O s 130 -4.798060 5 C s
Vector 101 Occ=0.000000D+00 E= 4.931014D-01
MO Center= -1.5D-01, 3.1D-01, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -20.884588 8 C s 159 19.849193 6 C s
72 11.026487 3 C s 188 -10.994170 7 C s
43 -10.418148 2 O s 160 -8.281998 6 C px
132 6.987268 5 C py 274 6.446855 10 S s
219 -5.884803 8 C py 162 -5.262319 6 C pz
Vector 102 Occ=0.000000D+00 E= 5.137599D-01
MO Center= -1.8D+00, 5.9D-01, -1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 47.202278 3 C s 217 -32.443351 8 C s
188 -20.391949 7 C s 101 17.931974 4 C s
130 -16.700250 5 C s 219 -13.433843 8 C py
160 -13.363179 6 C px 132 -9.645924 5 C py
274 9.316816 10 S s 102 9.077622 4 C px
Vector 103 Occ=0.000000D+00 E= 5.230828D-01
MO Center= 3.1D-01, 1.2D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.456669 3 C s 217 -7.730155 8 C s
188 -4.580427 7 C s 159 4.261758 6 C s
219 -3.892959 8 C py 131 3.828803 5 C px
101 3.759823 4 C s 160 -3.394993 6 C px
44 -3.277170 2 O px 133 3.279316 5 C pz
Vector 104 Occ=0.000000D+00 E= 5.335602D-01
MO Center= 7.8D-01, -6.4D-01, 7.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -23.790650 8 C s 72 23.373965 3 C s
159 15.486518 6 C s 188 -12.520127 7 C s
74 -8.020799 3 C py 130 -6.891972 5 C s
190 -6.490764 7 C py 219 -6.419132 8 C py
101 5.301088 4 C s 352 -4.550922 16 H s
Vector 105 Occ=0.000000D+00 E= 5.464802D-01
MO Center= 5.0D-01, -7.3D-01, 2.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.875558 3 C s 217 -8.122241 8 C s
103 -7.074033 4 C py 188 -6.055995 7 C s
274 5.685505 10 S s 219 -5.348807 8 C py
97 -4.724175 4 C s 130 -4.683955 5 C s
101 3.645435 4 C s 160 -3.629625 6 C px
Vector 106 Occ=0.000000D+00 E= 5.525806D-01
MO Center= 1.4D+00, -1.2D+00, 8.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.726803 3 C s 217 -20.739359 8 C s
159 13.443803 6 C s 188 -11.243686 7 C s
74 -10.864739 3 C py 101 8.483022 4 C s
130 -7.380497 5 C s 274 -6.859949 10 S s
131 6.472371 5 C px 219 -6.405022 8 C py
Vector 107 Occ=0.000000D+00 E= 5.723063D-01
MO Center= -1.6D+00, 1.1D+00, -8.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.685516 5 C s 75 -3.390505 3 C pz
220 3.243778 8 C pz 72 2.759810 3 C s
191 -2.601173 7 C pz 213 -1.865285 8 C s
322 1.602805 13 H s 15 -1.573430 1 C px
311 -1.579315 12 H s 97 -1.457681 4 C s
Vector 108 Occ=0.000000D+00 E= 5.779816D-01
MO Center= 8.8D-01, -6.1D-01, 7.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.852533 6 C s 217 -16.986907 8 C s
74 -10.036247 3 C py 72 9.051738 3 C s
188 -7.487569 7 C s 14 5.539106 1 C s
126 -5.432706 5 C s 155 -4.647544 6 C s
102 -4.568950 4 C px 73 4.474589 3 C px
Vector 109 Occ=0.000000D+00 E= 5.820506D-01
MO Center= 3.1D-01, -4.9D-01, 2.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.523732 6 C s 217 -12.714147 8 C s
74 -6.296223 3 C py 102 -6.164922 4 C px
184 -6.133740 7 C s 72 5.921358 3 C s
188 -5.702378 7 C s 126 5.386906 5 C s
132 5.330663 5 C py 104 -4.167934 4 C pz
Vector 110 Occ=0.000000D+00 E= 5.868928D-01
MO Center= 3.7D-01, -4.0D-01, 2.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.735545 6 C s 132 12.580088 5 C py
102 -12.356396 4 C px 217 -11.677028 8 C s
74 -11.496165 3 C py 101 -9.696837 4 C s
130 8.046256 5 C s 104 -7.905986 4 C pz
14 5.319551 1 C s 274 -5.096363 10 S s
Vector 111 Occ=0.000000D+00 E= 5.975943D-01
MO Center= -1.6D-01, -8.0D-02, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.904074 3 C s 159 -14.910921 6 C s
101 12.862272 4 C s 132 -11.693629 5 C py
160 -11.723779 6 C px 130 -10.801216 5 C s
102 9.972550 4 C px 274 9.693919 10 S s
188 -7.459866 7 C s 217 -6.688929 8 C s
Vector 112 Occ=0.000000D+00 E= 6.002503D-01
MO Center= 1.0D-01, 6.9D-01, 7.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.859784 3 C s 217 -9.595452 8 C s
274 8.939441 10 S s 160 -6.885749 6 C px
188 -6.025607 7 C s 97 -4.853231 4 C s
184 4.674556 7 C s 161 4.123266 6 C py
162 -4.092405 6 C pz 219 -2.903937 8 C py
Vector 113 Occ=0.000000D+00 E= 6.160443D-01
MO Center= 4.9D-01, -7.2D-02, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 15.108775 10 S s 159 -10.544050 6 C s
161 9.736757 6 C py 160 -8.843788 6 C px
97 -8.321349 4 C s 72 -7.313138 3 C s
213 -7.006630 8 C s 43 6.012138 2 O s
14 5.246226 1 C s 267 4.602661 10 S s
Vector 114 Occ=0.000000D+00 E= 6.433996D-01
MO Center= -1.3D+00, 1.3D+00, -7.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.966351 8 C s 72 -11.497734 3 C s
97 -9.959647 4 C s 68 8.857931 3 C s
188 8.416107 7 C s 126 8.038391 5 C s
160 5.499311 6 C px 219 5.497373 8 C py
274 -5.496431 10 S s 130 5.387443 5 C s
Vector 115 Occ=0.000000D+00 E= 6.546809D-01
MO Center= 7.0D-01, -1.8D-01, 6.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 12.583217 10 S s 161 10.718994 6 C py
160 -10.276995 6 C px 184 -9.042665 7 C s
155 6.855159 6 C s 162 -6.781198 6 C pz
190 -6.489008 7 C py 217 -6.486489 8 C s
213 6.391890 8 C s 126 -6.301862 5 C s
Vector 116 Occ=0.000000D+00 E= 6.705893D-01
MO Center= -4.4D-02, 1.2D+00, 1.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.682692 1 C s 73 6.225281 3 C px
160 4.203717 6 C px 97 -4.029927 4 C s
274 -4.046257 10 S s 161 -3.997298 6 C py
74 -3.482188 3 C py 155 2.994816 6 C s
10 2.935410 1 C s 102 -2.644999 4 C px
Vector 117 Occ=0.000000D+00 E= 6.753208D-01
MO Center= -1.6D+00, 1.2D+00, -5.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.321801 3 C s 274 -7.382876 10 S s
68 -6.052516 3 C s 217 -5.311309 8 C s
161 -5.180569 6 C py 74 -4.605233 3 C py
10 4.533358 1 C s 101 4.352426 4 C s
159 4.042408 6 C s 130 -3.925375 5 C s
Vector 118 Occ=0.000000D+00 E= 6.835030D-01
MO Center= -3.3D-01, 3.2D-01, -3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.558442 3 C s 155 -9.410129 6 C s
101 7.173162 4 C s 132 -6.702962 5 C py
102 6.203757 4 C px 73 -5.530474 3 C px
160 -5.526393 6 C px 130 -5.388991 5 C s
159 -5.086748 6 C s 126 4.731240 5 C s
Vector 119 Occ=0.000000D+00 E= 6.840936D-01
MO Center= -1.2D+00, 4.9D-01, -6.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.410408 8 C s 72 -7.538978 3 C s
159 -7.168909 6 C s 160 5.494984 6 C px
188 5.258103 7 C s 97 5.216025 4 C s
68 -5.163817 3 C s 274 -4.810115 10 S s
161 -4.543001 6 C py 74 3.542927 3 C py
Vector 120 Occ=0.000000D+00 E= 6.931311D-01
MO Center= 3.9D-01, -3.3D-01, 1.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -9.902022 6 C s 72 9.096850 3 C s
274 -7.088408 10 S s 126 5.007240 5 C s
213 5.029370 8 C s 159 4.462499 6 C s
132 -4.411485 5 C py 217 -4.223869 8 C s
101 4.056867 4 C s 342 3.758675 15 H s
Vector 121 Occ=0.000000D+00 E= 7.052016D-01
MO Center= -1.6D+00, 1.3D+00, -1.4D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -16.751831 8 C s 72 16.398981 3 C s
188 -9.283150 7 C s 159 7.731941 6 C s
10 6.875848 1 C s 160 -6.602024 6 C px
219 -5.204872 8 C py 130 -4.620194 5 C s
274 4.564589 10 S s 68 -4.224762 3 C s
Vector 122 Occ=0.000000D+00 E= 7.096758D-01
MO Center= -1.9D+00, 1.3D+00, -6.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -22.668932 8 C s 72 21.036343 3 C s
10 14.994754 1 C s 159 14.251473 6 C s
188 -12.149574 7 C s 14 7.988894 1 C s
74 -7.083751 3 C py 219 -6.930485 8 C py
130 -6.377532 5 C s 43 -6.333811 2 O s
Vector 123 Occ=0.000000D+00 E= 7.180075D-01
MO Center= -5.0D-01, 2.2D-01, -9.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.046292 3 C s 217 -11.617150 8 C s
130 -7.583477 5 C s 188 -7.144856 7 C s
126 6.366956 5 C s 101 6.061464 4 C s
219 -5.570670 8 C py 68 -5.421636 3 C s
97 -4.641304 4 C s 213 4.171007 8 C s
Vector 124 Occ=0.000000D+00 E= 7.274689D-01
MO Center= -4.4D-01, -1.1D-01, -5.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.552223 3 C s 217 -17.821269 8 C s
159 10.279152 6 C s 188 -9.163051 7 C s
74 -6.707138 3 C py 126 6.473297 5 C s
219 -5.951595 8 C py 130 -5.311660 5 C s
10 -4.654202 1 C s 101 4.670281 4 C s
Vector 125 Occ=0.000000D+00 E= 7.332733D-01
MO Center= -4.8D-01, 6.8D-01, -2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.784719 6 C s 213 -5.001805 8 C s
184 4.937483 7 C s 132 4.721321 5 C py
101 -3.745991 4 C s 128 -3.539739 5 C py
14 -3.080795 1 C s 97 3.006710 4 C s
131 -2.954020 5 C px 12 2.913955 1 C py
Vector 126 Occ=0.000000D+00 E= 7.426098D-01
MO Center= 5.0D-01, 1.8D-01, 2.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 4.007268 10 S s 10 -3.324160 1 C s
14 -2.801560 1 C s 161 2.101273 6 C py
162 -2.106266 6 C pz 133 1.980391 5 C pz
155 1.888381 6 C s 217 -1.680347 8 C s
160 -1.660533 6 C px 98 -1.549211 4 C px
Vector 127 Occ=0.000000D+00 E= 7.444000D-01
MO Center= -5.6D-01, 7.2D-01, -4.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.520073 6 C s 217 -20.322669 8 C s
102 -15.119069 4 C px 74 -14.119339 3 C py
101 -12.949678 4 C s 132 12.892826 5 C py
161 12.900826 6 C py 103 10.896389 4 C py
130 10.353555 5 C s 274 9.265730 10 S s
Vector 128 Occ=0.000000D+00 E= 7.489644D-01
MO Center= -9.7D-02, 5.2D-01, -9.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.575375 6 C s 132 13.725808 5 C py
72 -13.458049 3 C s 102 -13.177583 4 C px
101 -12.712193 4 C s 14 11.763850 1 C s
74 -10.555971 3 C py 130 9.391674 5 C s
126 8.566204 5 C s 104 -8.411732 4 C pz
Vector 129 Occ=0.000000D+00 E= 7.701319D-01
MO Center= 2.3D-01, 8.2D-01, 3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.922993 8 C s 72 -13.541380 3 C s
159 -13.541514 6 C s 74 11.418537 3 C py
188 9.559283 7 C s 160 8.914405 6 C px
14 -8.608032 1 C s 10 -8.527988 1 C s
103 -7.985390 4 C py 161 -7.319108 6 C py
Vector 130 Occ=0.000000D+00 E= 7.757646D-01
MO Center= -4.8D-01, 7.0D-01, -2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.140817 1 C s 72 -9.403260 3 C s
103 6.725783 4 C py 68 -5.974829 3 C s
126 5.966557 5 C s 217 5.428933 8 C s
10 5.400114 1 C s 74 -5.022331 3 C py
73 4.699699 3 C px 331 -4.490515 14 H s
Vector 131 Occ=0.000000D+00 E= 7.888288D-01
MO Center= -3.0D-01, 1.0D-01, -2.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -11.786685 8 C s 72 11.118650 3 C s
126 10.844464 5 C s 155 -8.792907 6 C s
274 8.805500 10 S s 160 -8.111186 6 C px
188 -7.601440 7 C s 68 5.239250 3 C s
162 -5.235706 6 C pz 219 -4.819469 8 C py
Vector 132 Occ=0.000000D+00 E= 8.000140D-01
MO Center= 5.6D-01, -5.2D-02, 4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.911755 3 C s 217 -13.245492 8 C s
131 10.571458 5 C px 188 -8.723428 7 C s
219 -7.791171 8 C py 190 7.313897 7 C py
133 7.085793 5 C pz 184 -6.620071 7 C s
342 -6.299079 15 H s 341 -6.066619 15 H s
Vector 133 Occ=0.000000D+00 E= 8.065610D-01
MO Center= -5.0D-01, 3.3D-01, -4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.583890 8 C s 159 -19.241559 6 C s
72 -15.988904 3 C s 188 13.391037 7 C s
74 12.514943 3 C py 213 11.278818 8 C s
14 -10.686486 1 C s 274 -9.580860 10 S s
160 9.099637 6 C px 184 -7.892930 7 C s
Vector 134 Occ=0.000000D+00 E= 8.108513D-01
MO Center= 3.6D-01, 3.9D-02, 1.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 12.274441 10 S s 161 10.449530 6 C py
213 10.144746 8 C s 160 -8.445204 6 C px
155 -7.475199 6 C s 97 7.332491 4 C s
68 -7.023171 3 C s 14 -6.935722 1 C s
73 -6.044206 3 C px 75 -4.748720 3 C pz
Vector 135 Occ=0.000000D+00 E= 8.210258D-01
MO Center= -6.2D-02, 2.1D-01, 2.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.241149 6 C s 97 6.100751 4 C s
190 5.377916 7 C py 213 5.005824 8 C s
74 4.899336 3 C py 68 -4.509576 3 C s
126 4.518212 5 C s 72 -4.454668 3 C s
10 -4.241941 1 C s 217 4.177922 8 C s
Vector 136 Occ=0.000000D+00 E= 8.241468D-01
MO Center= 1.6D-01, 1.4D-01, 2.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.824423 4 C s 68 -8.350406 3 C s
190 4.830583 7 C py 126 4.414949 5 C s
213 4.230654 8 C s 267 -3.638594 10 S s
72 -3.309170 3 C s 157 -3.159239 6 C py
217 3.148683 8 C s 103 3.007240 4 C py
Vector 137 Occ=0.000000D+00 E= 8.361974D-01
MO Center= 6.6D-01, -1.0D-01, 4.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -7.963423 8 C s 72 7.674948 3 C s
188 -4.422273 7 C s 126 4.269941 5 C s
159 4.269727 6 C s 213 -4.087984 8 C s
74 -3.806532 3 C py 162 -3.771871 6 C pz
68 3.009333 3 C s 274 2.825438 10 S s
Vector 138 Occ=0.000000D+00 E= 8.372680D-01
MO Center= 2.9D-01, -6.5D-02, 1.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 15.737076 10 S s 161 13.882786 6 C py
213 12.151697 8 C s 159 9.146798 6 C s
160 -8.843699 6 C px 217 -8.682899 8 C s
126 -8.280118 5 C s 101 -8.144742 4 C s
103 6.152026 4 C py 97 6.119431 4 C s
Vector 139 Occ=0.000000D+00 E= 8.523409D-01
MO Center= 2.0D-01, 2.6D-01, -2.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.682975 3 C s 217 -24.184827 8 C s
188 -13.554256 7 C s 159 13.317326 6 C s
68 12.147611 3 C s 160 -11.696669 6 C px
274 11.285360 10 S s 74 -10.028732 3 C py
155 8.343063 6 C s 161 8.092596 6 C py
Vector 140 Occ=0.000000D+00 E= 8.699839D-01
MO Center= 1.0D+00, -1.1D+00, 6.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.118900 7 C s 217 -10.623639 8 C s
72 9.893719 3 C s 159 9.927388 6 C s
155 -9.705820 6 C s 274 -7.723829 10 S s
74 -5.965796 3 C py 126 5.505728 5 C s
213 -5.405374 8 C s 188 -4.647735 7 C s
Vector 141 Occ=0.000000D+00 E= 8.725450D-01
MO Center= 2.7D-01, -5.3D-01, 3.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.971301 6 C s 213 6.141049 8 C s
97 -5.431183 4 C s 102 -5.047479 4 C px
101 -4.911385 4 C s 10 -4.747167 1 C s
217 -4.357341 8 C s 132 4.190907 5 C py
267 -4.094347 10 S s 70 3.849523 3 C py
Vector 142 Occ=0.000000D+00 E= 8.848615D-01
MO Center= -9.5D-02, 5.3D-01, -1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.733612 6 C s 74 -4.576132 3 C py
217 -4.566574 8 C s 10 -3.740878 1 C s
43 3.137492 2 O s 102 -3.007890 4 C px
103 2.622649 4 C py 132 2.519494 5 C py
155 -2.405307 6 C s 101 -2.379460 4 C s
Vector 143 Occ=0.000000D+00 E= 9.059595D-01
MO Center= -1.3D+00, 1.5D+00, -7.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 18.006413 1 C s 159 -14.990959 6 C s
43 -10.291876 2 O s 102 9.505270 4 C px
74 8.486019 3 C py 132 -7.786812 5 C py
68 7.228046 3 C s 101 6.498192 4 C s
130 -6.332817 5 C s 44 6.159924 2 O px
Vector 144 Occ=0.000000D+00 E= 9.080987D-01
MO Center= 1.5D-01, 4.1D-01, 9.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.709566 3 C s 155 -8.637159 6 C s
97 -3.906196 4 C s 215 -3.906609 8 C py
102 3.783774 4 C px 128 -3.509621 5 C py
132 -3.464973 5 C py 131 -3.308714 5 C px
98 3.165298 4 C px 159 -3.101636 6 C s
Vector 145 Occ=0.000000D+00 E= 9.343758D-01
MO Center= 6.4D-01, -4.7D-01, 5.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.187240 6 C s 98 4.689762 4 C px
217 -4.621798 8 C s 10 4.353766 1 C s
128 -4.356020 5 C py 213 -3.660477 8 C s
70 3.609281 3 C py 127 3.495815 5 C px
43 -3.359402 2 O s 68 3.344202 3 C s
Vector 146 Occ=0.000000D+00 E= 9.438190D-01
MO Center= 4.2D-01, -2.2D-01, 4.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -7.922630 8 C s 159 7.786802 6 C s
68 7.699373 3 C s 213 -7.430603 8 C s
184 5.972309 7 C s 72 5.836720 3 C s
10 4.371882 1 C s 98 4.368866 4 C px
155 -4.137210 6 C s 188 -3.860113 7 C s
Vector 147 Occ=0.000000D+00 E= 9.522737D-01
MO Center= 4.5D-01, 1.3D-01, 4.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.647641 8 C s 126 -10.295403 5 C s
97 9.502304 4 C s 184 -8.993261 7 C s
72 -8.146970 3 C s 155 6.818917 6 C s
68 -6.416208 3 C s 217 4.829184 8 C s
130 4.419112 5 C s 101 -3.783413 4 C s
Vector 148 Occ=0.000000D+00 E= 9.725793D-01
MO Center= 3.8D-01, -9.6D-01, 6.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.781491 6 C s 217 -14.604827 8 C s
72 10.339542 3 C s 188 -6.774333 7 C s
68 6.427695 3 C s 74 -6.155259 3 C py
43 -5.185609 2 O s 10 5.025394 1 C s
155 -4.548114 6 C s 103 3.547788 4 C py
Vector 149 Occ=0.000000D+00 E= 9.851539D-01
MO Center= 2.3D-01, -5.2D-01, 3.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.951489 8 C s 213 5.110611 8 C s
72 -3.826944 3 C s 184 -3.697260 7 C s
159 -3.638170 6 C s 246 -3.473220 9 O s
188 3.294253 7 C s 68 2.922469 3 C s
155 2.769401 6 C s 156 -2.264658 6 C px
Vector 150 Occ=0.000000D+00 E= 9.925264D-01
MO Center= -1.3D-01, -2.0D-01, 3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.871718 3 C s 213 6.587461 8 C s
184 -5.243595 7 C s 68 4.709876 3 C s
217 -3.648093 8 C s 159 3.597395 6 C s
215 -3.216521 8 C py 97 -2.664168 4 C s
10 2.563603 1 C s 155 2.254638 6 C s
Vector 151 Occ=0.000000D+00 E= 1.006824D+00
MO Center= -1.8D+00, 1.1D+00, -1.1D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.984059 3 C s 217 -4.445784 8 C s
213 3.656194 8 C s 159 3.343644 6 C s
10 3.309386 1 C s 68 2.720733 3 C s
101 2.681414 4 C s 188 -2.472210 7 C s
43 -2.326295 2 O s 274 -1.912927 10 S s
Vector 152 Occ=0.000000D+00 E= 1.024230D+00
MO Center= -3.2D-01, 2.5D-01, -1.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.239113 3 C s 217 -13.475025 8 C s
159 12.294560 6 C s 68 10.978465 3 C s
10 8.081015 1 C s 43 -7.510939 2 O s
188 -7.222167 7 C s 213 6.840866 8 C s
74 -5.392356 3 C py 97 -5.122213 4 C s
Vector 153 Occ=0.000000D+00 E= 1.030306D+00
MO Center= -1.2D-02, 8.7D-02, -3.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.027544 3 C s 101 5.688773 4 C s
217 -5.332267 8 C s 10 5.119550 1 C s
68 -5.020242 3 C s 184 -4.339478 7 C s
97 4.275143 4 C s 130 -4.106925 5 C s
102 3.703663 4 C px 188 -3.702502 7 C s
Vector 154 Occ=0.000000D+00 E= 1.047941D+00
MO Center= 9.5D-02, 2.6D-01, 3.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.760707 4 C s 68 -7.617780 3 C s
43 7.181558 2 O s 155 6.918587 6 C s
70 -6.800712 3 C py 184 -6.052502 7 C s
159 -4.573833 6 C s 213 -4.363892 8 C s
73 3.904047 3 C px 161 -3.869265 6 C py
Vector 155 Occ=0.000000D+00 E= 1.068091D+00
MO Center= 4.8D-01, -9.2D-02, 3.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -14.749460 8 C s 72 14.663154 3 C s
184 -13.772578 7 C s 159 11.945748 6 C s
126 11.127426 5 C s 156 -8.302730 6 C px
188 -8.295118 7 C s 157 -7.260815 6 C py
43 -7.061948 2 O s 68 7.093742 3 C s
Vector 156 Occ=0.000000D+00 E= 1.081655D+00
MO Center= -1.5D-01, 3.4D-01, -1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.801411 3 C s 217 -13.033999 8 C s
70 -9.359144 3 C py 215 -8.682438 8 C py
188 -8.435619 7 C s 97 8.300550 4 C s
130 -7.991817 5 C s 101 7.819817 4 C s
184 -7.835499 7 C s 213 -7.193015 8 C s
Vector 157 Occ=0.000000D+00 E= 1.090954D+00
MO Center= -2.3D-01, 3.2D-01, -1.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.104507 3 C s 217 -16.011548 8 C s
130 -11.985687 5 C s 101 11.880748 4 C s
188 -11.097723 7 C s 126 -10.461405 5 C s
97 10.226746 4 C s 69 -7.981296 3 C px
132 -7.888219 5 C py 102 7.522206 4 C px
Vector 158 Occ=0.000000D+00 E= 1.104564D+00
MO Center= 1.4D-01, -5.3D-02, 6.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.999191 4 C s 186 5.744723 7 C py
215 -5.659363 8 C py 246 -4.719540 9 O s
214 -4.534414 8 C px 99 -4.176504 4 C py
10 -3.847086 1 C s 127 3.535488 5 C px
98 -3.299847 4 C px 216 -3.121358 8 C pz
Vector 159 Occ=0.000000D+00 E= 1.141093D+00
MO Center= -8.2D-01, 2.6D-01, -4.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 9.393856 8 C py 213 8.809725 8 C s
70 8.756785 3 C py 97 -8.056444 4 C s
185 -5.670369 7 C px 10 4.899187 1 C s
157 -4.873088 6 C py 69 4.783506 3 C px
43 -4.515955 2 O s 98 3.770100 4 C px
Vector 160 Occ=0.000000D+00 E= 1.150756D+00
MO Center= -7.7D-01, 6.9D-01, -4.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.444502 3 C s 72 -5.366938 3 C s
184 5.265163 7 C s 214 -5.142184 8 C px
217 4.173072 8 C s 213 -3.649339 8 C s
246 -3.383004 9 O s 70 -3.257868 3 C py
155 -2.851360 6 C s 216 -2.825116 8 C pz
Vector 161 Occ=0.000000D+00 E= 1.161659D+00
MO Center= 2.4D-01, 5.5D-01, 1.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.580477 5 C s 155 -6.016297 6 C s
68 5.418029 3 C s 213 -5.181640 8 C s
274 5.121648 10 S s 97 -5.057945 4 C s
160 -3.708579 6 C px 99 3.586707 4 C py
217 -3.560389 8 C s 157 -3.123395 6 C py
Vector 162 Occ=0.000000D+00 E= 1.172515D+00
MO Center= -1.3D+00, 9.0D-01, -6.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.832742 7 C s 214 -7.697993 8 C px
68 6.917995 3 C s 97 -5.999941 4 C s
217 5.712736 8 C s 216 -5.317231 8 C pz
246 -5.188233 9 O s 72 -5.096558 3 C s
70 -4.970444 3 C py 213 -4.976404 8 C s
Vector 163 Occ=0.000000D+00 E= 1.183166D+00
MO Center= -9.0D-01, 1.4D+00, -4.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.471341 7 C s 213 -4.347062 8 C s
68 4.062858 3 C s 159 -3.549622 6 C s
155 -3.443488 6 C s 214 -3.268197 8 C px
186 2.663176 7 C py 217 2.664269 8 C s
97 -2.376390 4 C s 100 2.000455 4 C pz
Vector 164 Occ=0.000000D+00 E= 1.190799D+00
MO Center= 1.1D-01, 4.0D-01, 2.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -12.061277 4 C s 68 11.251458 3 C s
155 -8.861016 6 C s 126 7.877833 5 C s
99 7.362779 4 C py 213 -6.289098 8 C s
274 5.142543 10 S s 70 -4.557450 3 C py
161 4.365018 6 C py 215 -3.648033 8 C py
Vector 165 Occ=0.000000D+00 E= 1.221008D+00
MO Center= -6.3D-01, 5.8D-01, -3.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.010621 3 C s 97 -4.980393 4 C s
159 -4.534805 6 C s 213 -4.399238 8 C s
126 3.822370 5 C s 155 -3.397907 6 C s
43 -2.925955 2 O s 184 2.878565 7 C s
217 2.858383 8 C s 74 2.553484 3 C py
Vector 166 Occ=0.000000D+00 E= 1.235720D+00
MO Center= -1.4D+00, 1.4D+00, -8.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.322870 8 C s 68 6.365793 3 C s
43 -5.198005 2 O s 159 -5.200626 6 C s
74 5.138497 3 C py 72 -4.837445 3 C s
188 4.808762 7 C s 126 -4.700698 5 C s
213 4.148466 8 C s 160 3.979399 6 C px
Vector 167 Occ=0.000000D+00 E= 1.239511D+00
MO Center= -1.1D+00, 8.7D-01, -5.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.119197 5 C s 184 5.497180 7 C s
155 -4.782409 6 C s 217 4.146038 8 C s
213 -3.802993 8 C s 68 3.581480 3 C s
97 -3.209450 4 C s 127 -2.868803 5 C px
159 -2.835530 6 C s 72 -2.602382 3 C s
Vector 168 Occ=0.000000D+00 E= 1.257449D+00
MO Center= -2.0D-01, 8.6D-01, -1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 20.518910 3 C s 97 -20.436566 4 C s
155 -19.969796 6 C s 184 19.600900 7 C s
213 -18.459510 8 C s 126 18.121156 5 C s
127 -9.271176 5 C px 186 9.169612 7 C py
156 8.249021 6 C px 99 7.440612 4 C py
Vector 169 Occ=0.000000D+00 E= 1.265214D+00
MO Center= -8.3D-01, 8.2D-01, -5.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.206538 5 C s 159 -9.579937 6 C s
184 9.476501 7 C s 155 -8.081916 6 C s
217 7.782979 8 C s 68 6.639204 3 C s
97 -6.671751 4 C s 157 -6.206008 6 C py
186 5.735766 7 C py 128 -5.045206 5 C py
Vector 170 Occ=0.000000D+00 E= 1.281299D+00
MO Center= -1.9D+00, 8.7D-01, -1.1D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.311667 7 C s 213 -8.326743 8 C s
72 5.672122 3 C s 155 -4.096461 6 C s
126 3.969764 5 C s 186 3.412385 7 C py
246 3.272098 9 O s 161 -2.877533 6 C py
274 -2.827400 10 S s 69 -2.400644 3 C px
Vector 171 Occ=0.000000D+00 E= 1.297938D+00
MO Center= -4.8D-01, 4.7D-01, -6.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -28.523197 7 C s 155 27.495444 6 C s
126 -26.929365 5 C s 213 25.797986 8 C s
97 24.923788 4 C s 68 -20.299450 3 C s
186 -12.003743 7 C py 99 -11.788771 4 C py
214 10.995601 8 C px 70 9.761661 3 C py
Vector 172 Occ=0.000000D+00 E= 1.306015D+00
MO Center= -9.0D-01, 7.1D-02, -5.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 13.977631 8 C s 68 -9.045214 3 C s
10 -7.165593 1 C s 155 6.551383 6 C s
97 6.345083 4 C s 70 5.138189 3 C py
246 -3.580064 9 O s 39 3.280287 2 O s
215 2.965220 8 C py 126 -2.673573 5 C s
Vector 173 Occ=0.000000D+00 E= 1.323390D+00
MO Center= -2.8D-01, 1.1D-01, -2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -11.126611 8 C s 126 11.001513 5 C s
68 7.017858 3 C s 155 -6.092699 6 C s
214 -4.293766 8 C px 157 -4.088158 6 C py
97 -4.041093 4 C s 128 -3.815211 5 C py
70 -3.432732 3 C py 246 -3.282573 9 O s
Vector 174 Occ=0.000000D+00 E= 1.334150D+00
MO Center= -1.4D-01, 3.1D-01, -1.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.377301 4 C s 184 -16.398673 7 C s
155 10.822385 6 C s 213 9.701890 8 C s
126 -7.502201 5 C s 99 -6.856203 4 C py
68 -6.519816 3 C s 186 -5.501911 7 C py
156 -5.441740 6 C px 159 5.275589 6 C s
Vector 175 Occ=0.000000D+00 E= 1.351158D+00
MO Center= -9.0D-01, 3.6D-01, -5.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.747393 5 C s 72 -13.034218 3 C s
217 12.408181 8 C s 213 -8.384756 8 C s
188 7.408434 7 C s 155 -6.895636 6 C s
159 -6.402510 6 C s 10 -5.941762 1 C s
127 -5.316925 5 C px 97 -5.290134 4 C s
Vector 176 Occ=0.000000D+00 E= 1.367499D+00
MO Center= -7.0D-01, 5.8D-01, -4.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.247026 6 C s 213 3.060963 8 C s
97 2.861143 4 C s 126 -2.552583 5 C s
98 2.449901 4 C px 184 -2.424617 7 C s
70 1.788389 3 C py 101 -1.719992 4 C s
128 -1.589227 5 C py 217 -1.579900 8 C s
Vector 177 Occ=0.000000D+00 E= 1.373175D+00
MO Center= -1.4D+00, 2.9D-01, -9.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.851975 6 C s 126 -4.154221 5 C s
217 -4.041174 8 C s 155 3.691308 6 C s
213 3.631061 8 C s 72 2.781595 3 C s
98 2.596218 4 C px 218 -2.519565 8 C px
73 2.448989 3 C px 74 -2.248305 3 C py
Vector 178 Occ=0.000000D+00 E= 1.379993D+00
MO Center= -3.2D-02, -3.4D-01, 3.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.467731 6 C s 97 -9.822525 4 C s
184 8.296367 7 C s 185 -7.344928 7 C px
68 -6.490961 3 C s 215 4.807554 8 C py
187 -4.429340 7 C pz 69 4.368200 3 C px
213 -4.345705 8 C s 43 4.260055 2 O s
Vector 179 Occ=0.000000D+00 E= 1.382452D+00
MO Center= -5.7D-01, 1.5D-01, -2.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.410947 1 C s 126 7.409118 5 C s
97 -5.331314 4 C s 242 -5.309518 9 O s
213 -5.041118 8 C s 214 -3.415679 8 C px
215 -3.324255 8 C py 184 2.892940 7 C s
216 -2.668053 8 C pz 99 2.643683 4 C py
Vector 180 Occ=0.000000D+00 E= 1.401448D+00
MO Center= -2.2D-01, 5.5D-01, 1.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.155187 3 C s 101 5.670360 4 C s
159 -5.358872 6 C s 98 -5.024569 4 C px
130 -4.699506 5 C s 102 4.638975 4 C px
10 4.198418 1 C s 132 -4.214847 5 C py
126 4.109055 5 C s 43 -3.870955 2 O s
Vector 181 Occ=0.000000D+00 E= 1.411908D+00
MO Center= -4.4D-01, 3.4D-01, -1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.923498 1 C s 97 -8.373833 4 C s
242 -5.925419 9 O s 14 5.777561 1 C s
215 -5.166452 8 C py 68 5.081005 3 C s
98 4.834661 4 C px 185 4.264718 7 C px
159 4.060449 6 C s 126 -4.036294 5 C s
Vector 182 Occ=0.000000D+00 E= 1.422476D+00
MO Center= -5.7D-01, 5.3D-01, -2.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.833732 3 C s 155 -11.688213 6 C s
217 -9.145112 8 C s 72 8.865733 3 C s
159 8.465007 6 C s 69 6.091766 3 C px
184 6.069924 7 C s 97 -5.427911 4 C s
14 -4.988911 1 C s 188 -4.214783 7 C s
Vector 183 Occ=0.000000D+00 E= 1.445687D+00
MO Center= -7.1D-01, 6.7D-01, -3.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.963282 3 C s 184 9.370600 7 C s
213 -9.361944 8 C s 155 -7.893468 6 C s
217 5.103685 8 C s 126 4.799155 5 C s
214 -4.680318 8 C px 274 -4.407888 10 S s
186 4.371574 7 C py 215 -3.943640 8 C py
Vector 184 Occ=0.000000D+00 E= 1.454636D+00
MO Center= -1.5D-01, 1.6D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.595142 3 C s 98 7.158786 4 C px
128 -5.961804 5 C py 10 5.898057 1 C s
126 -5.044330 5 C s 39 -4.636934 2 O s
100 4.553456 4 C pz 14 4.124259 1 C s
159 3.727868 6 C s 43 -3.068286 2 O s
Vector 185 Occ=0.000000D+00 E= 1.468584D+00
MO Center= 3.0D-01, -9.3D-02, 4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.502118 5 C s 184 11.474876 7 C s
155 -11.209827 6 C s 72 7.112793 3 C s
97 -5.210393 4 C s 274 -4.881433 10 S s
242 -4.854655 9 O s 68 4.654855 3 C s
186 4.359000 7 C py 214 -4.373453 8 C px
Vector 186 Occ=0.000000D+00 E= 1.472634D+00
MO Center= 1.1D-01, 2.3D-01, 2.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.320627 6 C s 97 10.919062 4 C s
126 -8.641198 5 C s 72 -8.568577 3 C s
184 -8.390166 7 C s 217 7.878085 8 C s
68 -6.333425 3 C s 213 -6.103083 8 C s
242 5.261331 9 O s 159 -4.804209 6 C s
Vector 187 Occ=0.000000D+00 E= 1.475598D+00
MO Center= -7.4D-01, 9.1D-01, -3.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 23.213602 3 C s 126 16.602677 5 C s
97 -14.984340 4 C s 155 -9.913314 6 C s
213 -9.789879 8 C s 242 -9.103738 9 O s
70 -8.813636 3 C py 214 -8.576115 8 C px
184 8.362525 7 C s 159 -8.260062 6 C s
Vector 188 Occ=0.000000D+00 E= 1.492143D+00
MO Center= -7.8D-01, 4.4D-01, -4.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.722388 4 C s 217 8.545991 8 C s
213 -8.239055 8 C s 72 -6.838107 3 C s
70 -6.561478 3 C py 39 5.558436 2 O s
184 5.414604 7 C s 188 5.348432 7 C s
159 -3.873736 6 C s 274 -3.659602 10 S s
Vector 189 Occ=0.000000D+00 E= 1.495130D+00
MO Center= -5.1D-01, 3.8D-01, -2.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.956059 6 C s 184 -12.400452 7 C s
126 -8.348102 5 C s 70 6.891095 3 C py
39 -6.007612 2 O s 68 -5.718184 3 C s
214 5.721803 8 C px 186 -4.781990 7 C py
242 4.636409 9 O s 156 -4.235503 6 C px
Vector 190 Occ=0.000000D+00 E= 1.510272D+00
MO Center= 4.7D-01, -2.0D-01, 2.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -8.032537 4 C s 68 7.653985 3 C s
274 6.291184 10 S s 155 -5.845329 6 C s
184 5.622121 7 C s 126 5.323965 5 C s
156 4.277178 6 C px 185 4.183774 7 C px
161 3.769838 6 C py 69 3.233827 3 C px
Vector 191 Occ=0.000000D+00 E= 1.520687D+00
MO Center= -4.1D-02, 1.1D-01, 1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.578936 8 C s 72 9.600756 3 C s
184 -8.630639 7 C s 97 -8.566014 4 C s
217 -6.806618 8 C s 155 4.999200 6 C s
186 -4.424031 7 C py 74 -4.235995 3 C py
68 -4.087309 3 C s 188 -4.029134 7 C s
Vector 192 Occ=0.000000D+00 E= 1.529083D+00
MO Center= 3.3D-02, 7.3D-01, 9.5D-04, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.183332 6 C s 213 -8.135140 8 C s
97 8.060549 4 C s 184 -6.144324 7 C s
126 -4.492444 5 C s 39 -4.272177 2 O s
127 3.950514 5 C px 72 3.576625 3 C s
130 -3.409943 5 C s 98 3.233205 4 C px
Vector 193 Occ=0.000000D+00 E= 1.531566D+00
MO Center= -5.5D-01, 8.7D-01, -3.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.245123 4 C s 184 10.497236 7 C s
213 -8.420299 8 C s 155 -6.890358 6 C s
72 -6.599922 3 C s 132 5.553410 5 C py
101 -5.307930 4 C s 186 4.680070 7 C py
128 -4.603982 5 C py 242 -4.580475 9 O s
Vector 194 Occ=0.000000D+00 E= 1.560046D+00
MO Center= 2.7D-01, 5.6D-01, 1.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -16.036314 6 C s 126 15.400935 5 C s
217 -12.403649 8 C s 72 10.223624 3 C s
159 9.923660 6 C s 68 -9.254777 3 C s
157 -6.819286 6 C py 74 -6.572593 3 C py
188 -6.295453 7 C s 128 -5.682544 5 C py
Vector 195 Occ=0.000000D+00 E= 1.572666D+00
MO Center= -1.8D-01, -1.7D-01, -1.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.694040 3 C s 97 -14.208528 4 C s
72 -12.883406 3 C s 217 12.108707 8 C s
157 -10.410687 6 C py 126 9.669325 5 C s
128 -8.838159 5 C py 214 -8.524032 8 C px
69 8.148374 3 C px 185 -7.934147 7 C px
Vector 196 Occ=0.000000D+00 E= 1.579301D+00
MO Center= -2.5D+00, 1.5D+00, -1.4D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.087282 5 C s 320 3.572453 13 H s
310 -3.456003 12 H s 13 3.424566 1 C pz
159 2.983899 6 C s 155 -2.895326 6 C s
28 -2.831415 1 C dyz 217 -2.736567 8 C s
311 -2.413630 12 H s 74 -2.172836 3 C py
Vector 197 Occ=0.000000D+00 E= 1.596847D+00
MO Center= -1.6D+00, 1.5D+00, -9.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.882872 6 C s 217 -9.005032 8 C s
74 -6.832146 3 C py 102 -6.025087 4 C px
98 5.638217 4 C px 132 5.400144 5 C py
184 -5.388267 7 C s 128 -5.288295 5 C py
161 4.829623 6 C py 101 -4.693592 4 C s
Vector 198 Occ=0.000000D+00 E= 1.605662D+00
MO Center= -2.5D-01, 6.1D-01, -1.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.726053 3 C s 126 -7.732315 5 C s
215 -5.870629 8 C py 213 -5.676304 8 C s
14 -5.435939 1 C s 70 -5.310160 3 C py
155 4.680958 6 C s 217 4.369973 8 C s
10 -4.190008 1 C s 97 -4.105507 4 C s
Vector 199 Occ=0.000000D+00 E= 1.611767D+00
MO Center= -3.1D-01, 9.2D-01, -1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 13.919833 3 C py 213 10.890486 8 C s
39 -9.111603 2 O s 217 8.817362 8 C s
215 7.859222 8 C py 72 -7.268606 3 C s
43 -6.758694 2 O s 126 -6.010285 5 C s
10 5.906276 1 C s 74 5.626470 3 C py
Vector 200 Occ=0.000000D+00 E= 1.639155D+00
MO Center= -8.6D-01, 6.3D-01, -5.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.238027 1 C s 126 -9.453308 5 C s
155 8.825301 6 C s 39 7.338582 2 O s
242 -7.207284 9 O s 214 -6.683675 8 C px
69 6.002444 3 C px 184 -5.375923 7 C s
72 4.811404 3 C s 216 -4.499178 8 C pz
Vector 201 Occ=0.000000D+00 E= 1.649982D+00
MO Center= -6.1D-01, 6.6D-01, -3.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -13.042689 7 C s 10 12.238996 1 C s
159 -9.585913 6 C s 213 9.265168 8 C s
43 -6.666944 2 O s 217 6.642070 8 C s
242 6.384120 9 O s 126 6.212759 5 C s
214 6.153131 8 C px 74 5.367664 3 C py
Vector 202 Occ=0.000000D+00 E= 1.663041D+00
MO Center= 4.5D-01, 5.1D-02, 3.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.867722 6 C s 213 5.021865 8 C s
102 -4.114644 4 C px 132 3.449051 5 C py
74 -3.409452 3 C py 101 -3.075490 4 C s
186 -2.760402 7 C py 130 2.645729 5 C s
267 -2.628879 10 S s 217 -2.400568 8 C s
Vector 203 Occ=0.000000D+00 E= 1.682565D+00
MO Center= -1.1D+00, 3.2D-01, -7.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.112320 7 C s 213 -17.204004 8 C s
10 13.977108 1 C s 68 10.487987 3 C s
155 -9.686925 6 C s 159 9.000273 6 C s
14 7.905109 1 C s 74 -5.829084 3 C py
97 -5.389978 4 C s 101 -4.413840 4 C s
Vector 204 Occ=0.000000D+00 E= 1.689554D+00
MO Center= 8.3D-01, -9.5D-01, 3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.269653 6 C s 213 12.816377 8 C s
184 -9.308727 7 C s 267 -8.891560 10 S s
68 -8.371263 3 C s 97 7.278060 4 C s
160 6.554151 6 C px 217 6.455233 8 C s
126 -5.714096 5 C s 161 -5.478433 6 C py
Vector 205 Occ=0.000000D+00 E= 1.699135D+00
MO Center= -5.6D-01, 4.0D-01, -2.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.594608 3 C s 126 11.760946 5 C s
97 -11.600352 4 C s 184 9.586146 7 C s
213 -9.420830 8 C s 155 -8.926111 6 C s
72 7.427008 3 C s 217 -4.109730 8 C s
69 3.993558 3 C px 99 3.906760 4 C py
Vector 206 Occ=0.000000D+00 E= 1.713045D+00
MO Center= -5.1D-02, -7.0D-02, -2.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.621212 4 C s 213 23.520943 8 C s
126 -14.777740 5 C s 184 -14.744047 7 C s
68 -14.269242 3 C s 155 10.574682 6 C s
161 9.615898 6 C py 274 9.475562 10 S s
214 8.943337 8 C px 186 -7.845256 7 C py
Vector 207 Occ=0.000000D+00 E= 1.725159D+00
MO Center= -8.4D-01, 6.7D-01, -5.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.730281 1 C s 184 17.944624 7 C s
213 -13.867235 8 C s 68 12.298572 3 C s
72 11.934403 3 C s 155 -10.056048 6 C s
217 -9.535075 8 C s 43 -8.941658 2 O s
6 -8.106889 1 C s 97 -7.633877 4 C s
Vector 208 Occ=0.000000D+00 E= 1.728530D+00
MO Center= -2.1D-01, 1.1D+00, -1.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.785690 3 C s 126 10.280410 5 C s
217 -9.824440 8 C s 97 -9.370447 4 C s
72 9.278647 3 C s 159 9.284122 6 C s
188 -5.059610 7 C s 213 -5.024213 8 C s
74 -4.626535 3 C py 64 -4.272771 3 C s
Vector 209 Occ=0.000000D+00 E= 1.786291D+00
MO Center= 1.8D-01, 2.2D-01, 1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.027298 7 C s 97 -11.186183 4 C s
155 -10.779725 6 C s 72 10.288527 3 C s
217 -10.244961 8 C s 126 8.813728 5 C s
68 6.717480 3 C s 159 6.603720 6 C s
215 6.246641 8 C py 69 6.135887 3 C px
Vector 210 Occ=0.000000D+00 E= 1.794094D+00
MO Center= -2.0D+00, 1.4D+00, -1.2D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.833731 1 C s 6 -9.648930 1 C s
213 7.080577 8 C s 27 -6.842552 1 C dyy
159 -6.420605 6 C s 184 -6.085412 7 C s
217 5.785932 8 C s 29 -5.390569 1 C dzz
24 -4.688698 1 C dxx 97 -4.650661 4 C s
Vector 211 Occ=0.000000D+00 E= 1.840625D+00
MO Center= -1.1D+00, 5.7D-01, -6.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.716938 3 C s 213 -12.988492 8 C s
70 -9.094184 3 C py 215 -8.949036 8 C py
72 8.723587 3 C s 242 -6.825477 9 O s
155 -6.491485 6 C s 97 -6.037190 4 C s
126 5.941097 5 C s 184 5.650752 7 C s
Vector 212 Occ=0.000000D+00 E= 1.859178D+00
MO Center= 7.2D-01, -4.0D-01, 4.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.555449 3 C s 126 4.012275 5 C s
213 -3.970358 8 C s 217 -3.936564 8 C s
186 3.551536 7 C py 190 3.175362 7 C py
350 3.043175 16 H s 131 2.841722 5 C px
351 2.842269 16 H s 188 -2.617605 7 C s
Vector 213 Occ=0.000000D+00 E= 1.901935D+00
MO Center= 1.4D+00, -1.2D+00, 7.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.811862 3 C s 217 -9.128591 8 C s
188 -5.219496 7 C s 160 -4.161307 6 C px
213 -3.861772 8 C s 159 3.676132 6 C s
130 -3.170619 5 C s 128 3.136401 5 C py
219 -3.106476 8 C py 215 -3.013078 8 C py
Vector 214 Occ=0.000000D+00 E= 1.933277D+00
MO Center= 6.4D-01, -1.2D+00, 3.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.777830 7 C s 155 -5.658952 6 C s
97 -4.505200 4 C s 68 4.416133 3 C s
156 4.146417 6 C px 213 -4.102817 8 C s
185 3.961500 7 C px 214 -3.400893 8 C px
242 -3.331577 9 O s 187 2.759668 7 C pz
Vector 215 Occ=0.000000D+00 E= 1.965615D+00
MO Center= 4.6D-01, -9.7D-01, 2.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.812792 4 C s 274 -3.463398 10 S s
217 2.891792 8 C s 68 -2.733072 3 C s
159 -2.522725 6 C s 161 -2.440544 6 C py
160 2.360196 6 C px 155 2.227589 6 C s
126 -2.167734 5 C s 200 2.076576 7 C dxz
Vector 216 Occ=0.000000D+00 E= 1.981942D+00
MO Center= -1.2D+00, 1.4D-01, -8.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.257269 6 C s 10 2.149538 1 C s
97 1.697660 4 C s 217 -1.687181 8 C s
14 1.672720 1 C s 126 -1.460871 5 C s
231 1.419126 8 C dyz 274 -1.343837 10 S s
43 -1.298470 2 O s 39 -1.272402 2 O s
Vector 217 Occ=0.000000D+00 E= 2.033991D+00
MO Center= 9.6D-01, -7.3D-01, 6.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.434488 8 C s 184 -5.876407 7 C s
70 5.329332 3 C py 217 5.269805 8 C s
68 -4.977774 3 C s 72 -4.717335 3 C s
126 4.599017 5 C s 157 -4.447875 6 C py
215 4.189090 8 C py 160 3.726246 6 C px
Vector 218 Occ=0.000000D+00 E= 2.060325D+00
MO Center= 3.1D-01, -1.1D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 4.782433 10 S s 159 -4.207611 6 C s
340 -4.061028 15 H s 142 3.528163 5 C dxz
72 -3.412173 3 C s 140 3.061927 5 C dxx
201 2.984715 7 C dyy 184 2.932316 7 C s
350 -2.919324 16 H s 155 -2.782807 6 C s
Vector 219 Occ=0.000000D+00 E= 2.078436D+00
MO Center= 1.6D-01, 2.4D-02, 4.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.234200 7 C s 159 6.107839 6 C s
155 4.478010 6 C s 274 -4.033894 10 S s
68 -3.702155 3 C s 213 3.174521 8 C s
74 -2.821172 3 C py 156 -2.817320 6 C px
186 -2.454980 7 C py 217 -2.243134 8 C s
Vector 220 Occ=0.000000D+00 E= 2.090487D+00
MO Center= 7.8D-01, -1.2D-01, 4.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.608237 6 C dxy 155 6.267922 6 C s
217 -5.761810 8 C s 184 -5.251553 7 C s
159 4.879311 6 C s 72 4.631252 3 C s
173 4.207323 6 C dyz 141 3.956981 5 C dxy
340 -3.859923 15 H s 126 -3.660591 5 C s
Vector 221 Occ=0.000000D+00 E= 2.121950D+00
MO Center= -1.6D-01, 2.7D-01, -1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.135997 8 C s 170 -5.105020 6 C dxy
70 4.546780 3 C py 340 4.331410 15 H s
350 3.299808 16 H s 141 -3.172653 5 C dxy
199 -3.074541 7 C dxy 112 3.047034 4 C dxy
142 -2.998515 5 C dxz 173 -2.929978 6 C dyz
Vector 222 Occ=0.000000D+00 E= 2.132536D+00
MO Center= 6.9D-01, 8.5D-01, 5.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -11.515867 5 C s 97 10.663320 4 C s
68 -6.904141 3 C s 155 5.508528 6 C s
143 -5.187490 5 C dyy 99 -4.800539 4 C py
113 4.643838 4 C dxz 127 4.454527 5 C px
157 4.375514 6 C py 111 3.606950 4 C dxx
Vector 223 Occ=0.000000D+00 E= 2.191862D+00
MO Center= -1.5D+00, 1.2D+00, -9.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.318853 4 C s 68 2.190182 3 C s
126 1.631293 5 C s 26 1.387189 1 C dxz
184 1.271111 7 C s 155 -1.185684 6 C s
24 -1.012268 1 C dxx 69 0.977531 3 C px
200 0.974819 7 C dxz 216 -0.974108 8 C pz
Vector 224 Occ=0.000000D+00 E= 2.242487D+00
MO Center= -6.2D-01, 3.6D-01, -3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.075431 3 C s 217 -8.435148 8 C s
184 -6.852973 7 C s 97 6.382119 4 C s
188 -5.498327 7 C s 126 -5.389447 5 C s
214 5.294425 8 C px 155 5.209572 6 C s
43 -5.080522 2 O s 230 4.755033 8 C dyy
Vector 225 Occ=0.000000D+00 E= 2.282977D+00
MO Center= 1.4D+00, -9.9D-01, 7.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 5.868154 15 H s 122 -5.059364 5 C s
140 -4.958751 5 C dxx 142 -4.894300 5 C dxz
114 4.407415 4 C dyy 159 -4.349928 6 C s
330 -3.855594 14 H s 172 3.525575 6 C dyy
93 3.457915 4 C s 155 -2.815778 6 C s
Vector 226 Occ=0.000000D+00 E= 2.351002D+00
MO Center= 1.0D+00, -7.2D-01, 5.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 3.453085 15 H s 114 3.280096 4 C dyy
330 -3.049832 14 H s 126 3.005639 5 C s
97 -2.896320 4 C s 201 2.728530 7 C dyy
140 -2.656035 5 C dxx 350 -2.599692 16 H s
39 -2.566061 2 O s 142 -2.527744 5 C dxz
Vector 227 Occ=0.000000D+00 E= 2.371659D+00
MO Center= 4.1D-01, -3.8D-01, 1.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.545470 2 O s 72 4.488760 3 C s
217 -3.596524 8 C s 201 -2.853833 7 C dyy
10 -2.687494 1 C s 155 -2.568351 6 C s
227 2.529499 8 C dxx 180 -2.455693 7 C s
350 2.426470 16 H s 184 2.224318 7 C s
Vector 228 Occ=0.000000D+00 E= 2.382264D+00
MO Center= 1.5D-01, -8.7D-02, 6.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 -4.502177 14 H s 114 4.469332 4 C dyy
155 3.389198 6 C s 83 2.544953 3 C dxy
93 2.546520 4 C s 340 2.508406 15 H s
97 -2.399417 4 C s 350 -2.389882 16 H s
10 -2.372192 1 C s 201 2.383793 7 C dyy
Vector 229 Occ=0.000000D+00 E= 2.389487D+00
MO Center= 2.8D-02, -3.1D-01, -2.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.516332 2 O s 229 2.204458 8 C dxz
10 -2.139320 1 C s 159 1.914404 6 C s
201 -1.785482 7 C dyy 86 1.735154 3 C dyz
217 -1.682582 8 C s 155 1.656601 6 C s
232 1.575290 8 C dzz 350 1.549773 16 H s
Vector 230 Occ=0.000000D+00 E= 2.395935D+00
MO Center= 7.3D-01, -6.1D-01, 4.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.022487 3 C s 330 -3.534394 14 H s
114 3.370836 4 C dyy 213 3.147818 8 C s
184 -2.998509 7 C s 101 2.599346 4 C s
130 -2.342630 5 C s 217 -2.342432 8 C s
132 -2.203048 5 C py 340 2.129100 15 H s
Vector 231 Occ=0.000000D+00 E= 2.464563D+00
MO Center= 2.1D+00, -1.9D+00, 1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.519349 7 C s 213 -5.418175 8 C s
156 4.226104 6 C px 159 -3.657684 6 C s
155 -3.318460 6 C s 217 3.320970 8 C s
158 3.135503 6 C pz 70 -2.785083 3 C py
72 -2.722038 3 C s 214 -2.523220 8 C px
Vector 232 Occ=0.000000D+00 E= 2.512865D+00
MO Center= 2.1D+00, -1.8D+00, 1.2D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.118497 5 C s 184 -3.638706 7 C s
97 -2.894613 4 C s 213 2.327343 8 C s
157 -2.179440 6 C py 293 -1.632837 10 S dxx
122 -1.448134 5 C s 281 1.441231 10 S px
172 1.302315 6 C dyy 140 -1.276943 5 C dxx
Vector 233 Occ=0.000000D+00 E= 2.523436D+00
MO Center= -2.0D-01, 4.5D-01, -1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.198852 2 O s 159 3.583740 6 C s
350 -3.325534 16 H s 230 3.239379 8 C dyy
201 3.214431 7 C dyy 83 -2.884741 3 C dxy
85 -2.848344 3 C dyy 122 -2.502866 5 C s
228 -2.514577 8 C dxy 93 2.444128 4 C s
Vector 234 Occ=0.000000D+00 E= 2.582720D+00
MO Center= -7.0D-01, 1.1D-01, -4.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.762606 2 O s 83 4.545616 3 C dxy
159 3.869684 6 C s 217 -3.335690 8 C s
86 2.995971 3 C dyz 229 2.804966 8 C dxz
201 -2.631229 7 C dyy 230 -2.641479 8 C dyy
157 -2.577724 6 C py 200 2.521804 7 C dxz
Vector 235 Occ=0.000000D+00 E= 2.685248D+00
MO Center= -1.6D-01, 3.3D-01, -1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.814389 2 O s 70 -3.250323 3 C py
41 -2.817124 2 O py 155 2.717545 6 C s
350 -2.648670 16 H s 64 -2.535991 3 C s
242 -2.399649 9 O s 84 -2.297456 3 C dxz
82 -2.263208 3 C dxx 72 2.236593 3 C s
Vector 236 Occ=0.000000D+00 E= 2.718796D+00
MO Center= -1.4D-01, 4.8D-01, -1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.200399 4 C s 155 6.269772 6 C s
83 -5.847892 3 C dxy 126 -5.658423 5 C s
330 5.624565 14 H s 68 -5.492654 3 C s
184 -5.392006 7 C s 114 -5.252374 4 C dyy
213 5.228129 8 C s 340 -4.750056 15 H s
Vector 237 Occ=0.000000D+00 E= 2.745229D+00
MO Center= -2.3D+00, 1.5D+00, -1.3D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.233392 3 C s 101 3.366413 4 C s
130 -3.072325 5 C s 310 2.650413 12 H s
102 2.467048 4 C px 39 2.404825 2 O s
132 -2.405808 5 C py 320 -2.385517 13 H s
217 -2.240220 8 C s 114 2.001153 4 C dyy
Vector 238 Occ=0.000000D+00 E= 2.793788D+00
MO Center= 7.7D-01, -1.2D+00, 8.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 3.131936 10 S s 267 3.029840 10 S s
161 2.821850 6 C py 360 -2.337709 17 H s
184 -2.322940 7 C s 160 -2.280534 6 C px
156 -1.909167 6 C px 126 1.849061 5 C s
73 -1.762845 3 C px 158 -1.611224 6 C pz
Vector 239 Occ=0.000000D+00 E= 2.809106D+00
MO Center= -1.6D-01, -8.7D-01, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.817399 3 C s 126 -2.850555 5 C s
184 2.750532 7 C s 242 -2.375946 9 O s
360 2.165578 17 H s 217 -2.136767 8 C s
130 -2.013027 5 C s 228 -1.965346 8 C dxy
267 -1.952827 10 S s 101 1.844967 4 C s
Vector 240 Occ=0.000000D+00 E= 2.821775D+00
MO Center= -5.4D-01, -4.4D-01, -2.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.049848 9 O s 214 4.248667 8 C px
217 3.772607 8 C s 274 -3.146248 10 S s
159 -2.733652 6 C s 161 -2.645048 6 C py
68 -2.592763 3 C s 209 -2.596512 8 C s
216 2.555801 8 C pz 243 2.403001 9 O px
Vector 241 Occ=0.000000D+00 E= 2.846049D+00
MO Center= -1.4D+00, 1.5D-02, -9.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.064720 9 O s 68 -6.689768 3 C s
228 -5.739999 8 C dxy 214 5.510153 8 C px
83 -5.016903 3 C dxy 243 4.469750 9 O px
184 -4.049215 7 C s 39 -3.980780 2 O s
159 -3.694708 6 C s 231 -3.666854 8 C dyz
Vector 242 Occ=0.000000D+00 E= 2.996748D+00
MO Center= 7.1D-01, 3.6D-01, 4.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.038201 3 C s 157 1.537871 6 C py
274 -1.532239 10 S s 217 -1.507679 8 C s
128 1.289312 5 C py 330 -1.169227 14 H s
70 -1.109387 3 C py 69 -1.098778 3 C px
156 1.093239 6 C px 130 -1.033569 5 C s
Vector 243 Occ=0.000000D+00 E= 3.018946D+00
MO Center= -1.1D+00, 1.8D+00, -5.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.669016 11 H s 217 3.387754 8 C s
72 -3.213117 3 C s 274 -2.697644 10 S s
12 -2.667076 1 C py 340 2.604481 15 H s
6 -2.568558 1 C s 39 2.550606 2 O s
14 2.332913 1 C s 10 2.031597 1 C s
Vector 244 Occ=0.000000D+00 E= 3.029038D+00
MO Center= 2.7D-01, -5.7D-02, 2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.013141 3 C s 217 -3.351477 8 C s
69 -2.610189 3 C px 97 2.379411 4 C s
300 -2.236635 11 H s 188 -2.177698 7 C s
214 1.993210 8 C px 130 -1.876966 5 C s
274 1.781882 10 S s 71 -1.653630 3 C pz
Vector 245 Occ=0.000000D+00 E= 3.040294D+00
MO Center= -3.9D-01, 6.6D-01, -2.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.234713 3 C s 217 -1.805661 8 C s
330 -1.735278 14 H s 130 -1.477023 5 C s
101 1.430055 4 C s 300 -1.367890 11 H s
188 -1.260095 7 C s 102 1.233671 4 C px
160 -1.164034 6 C px 67 1.139085 3 C pz
Vector 246 Occ=0.000000D+00 E= 3.063502D+00
MO Center= -5.3D-01, -1.0D-01, -3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.261799 8 C pz 274 0.979689 10 S s
210 -0.899721 8 C px 330 -0.900268 14 H s
208 -0.870476 8 C pz 156 -0.865963 6 C px
216 -0.766322 8 C pz 71 0.714639 3 C pz
39 0.707551 2 O s 185 -0.664824 7 C px
Vector 247 Occ=0.000000D+00 E= 3.073815D+00
MO Center= -3.1D-01, 1.6D+00, -1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 4.580822 14 H s 97 4.072804 4 C s
72 3.856435 3 C s 43 -3.658301 2 O s
99 -3.567601 4 C py 70 3.536433 3 C py
300 -3.299110 11 H s 69 -2.850057 3 C px
213 2.767506 8 C s 39 -2.732586 2 O s
Vector 248 Occ=0.000000D+00 E= 3.159310D+00
MO Center= -1.4D-01, 1.4D-01, -5.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.652998 7 C s 72 5.315347 3 C s
217 -5.057102 8 C s 159 4.122662 6 C s
68 3.175263 3 C s 186 3.154420 7 C py
350 2.984400 16 H s 213 -2.810655 8 C s
215 -2.590832 8 C py 242 -2.576219 9 O s
Vector 249 Occ=0.000000D+00 E= 3.177425D+00
MO Center= 1.6D-01, -1.3D-01, 9.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.008462 7 C s 186 5.014101 7 C py
213 -4.862984 8 C s 214 -4.127627 8 C px
68 4.031698 3 C s 155 -3.899184 6 C s
350 3.700768 16 H s 39 3.649648 2 O s
216 -2.725755 8 C pz 242 -2.462844 9 O s
Vector 250 Occ=0.000000D+00 E= 3.210747D+00
MO Center= -1.2D+00, 1.3D+00, -6.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.275724 3 C s 217 -5.410100 8 C s
97 -5.301401 4 C s 72 4.988747 3 C s
39 4.491204 2 O s 99 4.089963 4 C py
159 4.089376 6 C s 10 3.747697 1 C s
70 -3.204292 3 C py 188 -3.125120 7 C s
Vector 251 Occ=0.000000D+00 E= 3.251474D+00
MO Center= -7.2D-01, 9.1D-01, -3.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.990673 2 O s 97 -4.043452 4 C s
68 3.477370 3 C s 72 3.318446 3 C s
43 -2.968939 2 O s 217 -2.640045 8 C s
126 2.490140 5 C s 310 2.483999 12 H s
69 2.444870 3 C px 6 -2.040361 1 C s
Vector 252 Occ=0.000000D+00 E= 3.271353D+00
MO Center= -6.0D-01, 5.7D-01, -3.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.917931 7 C s 10 -2.785929 1 C s
180 -2.507261 7 C s 155 -2.257454 6 C s
186 2.123155 7 C py 68 -2.017117 3 C s
213 -2.003918 8 C s 350 1.980266 16 H s
242 -1.844511 9 O s 143 -1.685402 5 C dyy
Vector 253 Occ=0.000000D+00 E= 3.288266D+00
MO Center= 1.3D-01, 1.9D-01, 1.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.415324 3 C s 242 -1.146358 9 O s
184 1.134458 7 C s 320 -0.974779 13 H s
155 -0.940432 6 C s 154 -0.851746 6 C pz
39 -0.807167 2 O s 102 0.761378 4 C px
129 -0.702486 5 C pz 97 -0.697508 4 C s
Vector 254 Occ=0.000000D+00 E= 3.292099D+00
MO Center= -1.4D+00, 1.0D+00, -9.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.401430 2 O s 72 -4.570213 3 C s
320 3.765300 13 H s 242 3.398729 9 O s
10 -3.323091 1 C s 217 2.626323 8 C s
126 -2.337574 5 C s 246 -1.841089 9 O s
310 1.846087 12 H s 101 -1.767390 4 C s
Vector 255 Occ=0.000000D+00 E= 3.306514D+00
MO Center= -1.7D+00, 1.2D+00, -9.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.909841 1 C s 310 -2.836556 12 H s
39 -2.072396 2 O s 242 -1.739347 9 O s
98 1.316552 4 C px 72 1.260679 3 C s
128 -1.229380 5 C py 13 1.105555 1 C pz
184 -1.081498 7 C s 68 1.074102 3 C s
Vector 256 Occ=0.000000D+00 E= 3.323543D+00
MO Center= -1.1D+00, 1.1D+00, -6.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.669507 7 C s 213 -4.256171 8 C s
242 -3.178000 9 O s 155 -2.856268 6 C s
10 -2.528252 1 C s 186 2.493219 7 C py
214 -2.413962 8 C px 156 2.117140 6 C px
39 2.022804 2 O s 97 -1.767428 4 C s
Vector 257 Occ=0.000000D+00 E= 3.368088D+00
MO Center= -1.5D-02, 1.2D-01, 9.7D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.228595 5 C s 97 -6.147115 4 C s
184 4.953775 7 C s 68 4.101025 3 C s
72 3.557336 3 C s 99 3.497734 4 C py
127 -2.964840 5 C px 213 -2.509000 8 C s
330 -2.368515 14 H s 122 -2.254300 5 C s
Vector 258 Occ=0.000000D+00 E= 3.415851D+00
MO Center= -8.8D-01, 4.4D-01, -4.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.197912 9 O s 213 2.769559 8 C s
155 -2.477583 6 C s 310 -2.389729 12 H s
320 -2.375111 13 H s 340 2.202784 15 H s
39 -1.978409 2 O s 6 1.840468 1 C s
14 -1.825923 1 C s 97 -1.810125 4 C s
Vector 259 Occ=0.000000D+00 E= 3.449063D+00
MO Center= -4.3D-01, 6.6D-01, -2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.614752 7 C s 213 -2.573004 8 C s
242 -2.427889 9 O s 126 1.774499 5 C s
274 -1.702747 10 S s 186 1.566278 7 C py
214 -1.310129 8 C px 160 1.174930 6 C px
216 -1.172055 8 C pz 161 -1.144052 6 C py
Vector 260 Occ=0.000000D+00 E= 3.458648D+00
MO Center= -4.2D-02, 3.1D-01, 1.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.264905 6 C s 242 5.269522 9 O s
184 -3.508788 7 C s 213 2.972188 8 C s
186 -2.825256 7 C py 68 -2.200858 3 C s
39 2.046323 2 O s 214 1.898820 8 C px
97 -1.723244 4 C s 157 1.609466 6 C py
Vector 261 Occ=0.000000D+00 E= 3.464740D+00
MO Center= 2.3D-01, 2.3D-01, 1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.318652 6 C s 217 5.154571 8 C s
159 -5.079800 6 C s 72 -4.660188 3 C s
126 -4.008410 5 C s 213 3.265468 8 C s
68 -3.140750 3 C s 74 2.874938 3 C py
97 2.799263 4 C s 188 2.532188 7 C s
Vector 262 Occ=0.000000D+00 E= 3.479732D+00
MO Center= 3.1D-01, 1.6D-01, 2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.009579 4 C s 72 -3.105786 3 C s
217 2.777767 8 C s 155 2.441813 6 C s
184 -2.080303 7 C s 340 -1.937301 15 H s
228 1.582222 8 C dxy 159 -1.514614 6 C s
93 -1.473561 4 C s 188 1.419947 7 C s
Vector 263 Occ=0.000000D+00 E= 3.493962D+00
MO Center= -7.7D-01, 3.9D-01, -4.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.238466 9 O s 68 -4.343383 3 C s
72 4.303549 3 C s 159 4.071954 6 C s
217 -3.916498 8 C s 155 2.823240 6 C s
74 -2.734746 3 C py 188 -1.869265 7 C s
184 -1.633523 7 C s 213 -1.533171 8 C s
Vector 264 Occ=0.000000D+00 E= 3.496553D+00
MO Center= 6.6D-02, -2.0D-02, 6.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.282696 6 C s 68 -4.427407 3 C s
72 -4.407326 3 C s 217 4.412531 8 C s
97 3.791250 4 C s 242 3.179102 9 O s
213 -2.758136 8 C s 159 -2.611225 6 C s
188 2.422069 7 C s 184 -2.038456 7 C s
Vector 265 Occ=0.000000D+00 E= 3.519916D+00
MO Center= -3.7D-01, 5.2D-01, -1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.468350 4 C s 184 -3.258434 7 C s
242 3.137556 9 O s 10 -2.460622 1 C s
213 2.249063 8 C s 246 -1.788842 9 O s
155 -1.579647 6 C s 217 1.444752 8 C s
69 -1.398691 3 C px 171 -1.203357 6 C dxz
Vector 266 Occ=0.000000D+00 E= 3.540239D+00
MO Center= -1.3D-01, 7.2D-01, -3.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.549307 9 O s 213 3.337858 8 C s
155 3.240379 6 C s 159 -2.963084 6 C s
217 2.824010 8 C s 10 -2.371946 1 C s
186 -2.309477 7 C py 350 -2.248138 16 H s
214 2.170905 8 C px 97 -2.093407 4 C s
Vector 267 Occ=0.000000D+00 E= 3.555308D+00
MO Center= 1.3D-01, 2.6D-02, 9.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.372465 4 C s 184 -4.149118 7 C s
242 2.965544 9 O s 69 -2.102080 3 C px
214 2.107423 8 C px 39 -2.072725 2 O s
68 -1.502274 3 C s 155 1.271380 6 C s
159 1.112424 6 C s 71 -1.077701 3 C pz
Vector 268 Occ=0.000000D+00 E= 3.568644D+00
MO Center= -4.4D-02, 2.2D-01, 1.5D-04, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.042154 7 C s 97 -5.808814 4 C s
213 -5.833750 8 C s 242 -5.815153 9 O s
155 -5.291770 6 C s 186 4.957079 7 C py
214 -4.813667 8 C px 68 3.865533 3 C s
216 -3.168053 8 C pz 159 -2.937426 6 C s
Vector 269 Occ=0.000000D+00 E= 3.575248D+00
MO Center= -5.8D-01, 1.0D+00, -2.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -2.928505 8 C s 184 2.736650 7 C s
186 2.377536 7 C py 242 -1.850279 9 O s
214 -1.771766 8 C px 274 -1.668310 10 S s
161 -1.627665 6 C py 350 1.584858 16 H s
215 -1.480321 8 C py 216 -1.445317 8 C pz
Vector 270 Occ=0.000000D+00 E= 3.580263D+00
MO Center= -2.3D-01, 1.3D-01, -1.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.683635 4 C s 184 -2.919535 7 C s
71 -1.279150 3 C pz 68 -1.199505 3 C s
213 1.145302 8 C s 225 -1.022204 8 C dyz
231 1.012332 8 C dyz 242 0.997514 9 O s
214 0.981880 8 C px 72 0.956726 3 C s
Vector 271 Occ=0.000000D+00 E= 3.622215D+00
MO Center= 1.3D-01, 9.1D-03, 9.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.405197 5 C s 97 -4.459451 4 C s
213 -3.981269 8 C s 39 3.868849 2 O s
155 -2.654543 6 C s 70 -2.510625 3 C py
214 -2.501569 8 C px 159 -2.397055 6 C s
242 -2.225331 9 O s 122 -1.967678 5 C s
Vector 272 Occ=0.000000D+00 E= 3.637231D+00
MO Center= -1.4D+00, 1.3D+00, -8.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -8.395421 8 C s 39 8.001880 2 O s
126 7.178879 5 C s 184 6.514579 7 C s
155 -6.028456 6 C s 242 -5.873800 9 O s
68 5.783318 3 C s 97 -5.562850 4 C s
70 -4.314688 3 C py 99 4.287338 4 C py
Vector 273 Occ=0.000000D+00 E= 3.681980D+00
MO Center= -6.4D-01, 3.5D-01, -3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.100115 8 C s 159 4.413826 6 C s
126 -4.225063 5 C s 39 3.860637 2 O s
155 3.683306 6 C s 68 -3.213502 3 C s
217 -3.174000 8 C s 350 -2.960153 16 H s
157 2.768876 6 C py 186 -2.434840 7 C py
Vector 274 Occ=0.000000D+00 E= 3.684574D+00
MO Center= -7.7D-01, 6.3D-01, -4.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.362207 8 C s 70 4.321969 3 C py
126 -4.111745 5 C s 184 -3.671040 7 C s
155 3.195146 6 C s 99 -3.177402 4 C py
68 -2.958664 3 C s 97 2.505951 4 C s
214 2.218867 8 C px 215 2.213169 8 C py
Vector 275 Occ=0.000000D+00 E= 3.688923D+00
MO Center= -1.9D+00, 1.3D+00, -1.1D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 3.289806 13 H s 9 2.802332 1 C pz
310 -2.635230 12 H s 159 2.274675 6 C s
217 -2.151042 8 C s 13 1.996700 1 C pz
68 -1.867702 3 C s 28 -1.855544 1 C dyz
155 1.808766 6 C s 70 -1.737944 3 C py
Vector 276 Occ=0.000000D+00 E= 3.711865D+00
MO Center= 1.4D-01, -2.4D-02, 1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.098140 4 C s 68 3.957212 3 C s
155 -3.564502 6 C s 126 3.520163 5 C s
184 2.986820 7 C s 39 2.085944 2 O s
99 1.912808 4 C py 122 -1.878819 5 C s
69 1.864184 3 C px 93 1.753283 4 C s
Vector 277 Occ=0.000000D+00 E= 3.726651D+00
MO Center= 1.3D-01, 3.2D-01, 1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.710710 3 C s 159 2.491410 6 C s
39 2.219962 2 O s 97 -2.196452 4 C s
70 -1.839048 3 C py 99 1.733339 4 C py
69 1.601491 3 C px 214 -1.600912 8 C px
242 -1.563482 9 O s 231 -1.423990 8 C dyz
Vector 278 Occ=0.000000D+00 E= 3.734958D+00
MO Center= 3.5D-04, 3.0D-01, 5.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.463874 3 C s 97 -12.655941 4 C s
126 9.165726 5 C s 155 -8.634707 6 C s
184 7.466664 7 C s 213 -6.460180 8 C s
99 4.514248 4 C py 214 -4.243550 8 C px
186 4.125725 7 C py 69 3.949160 3 C px
Vector 279 Occ=0.000000D+00 E= 3.756449D+00
MO Center= 1.9D-02, 5.6D-01, 3.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.087635 8 C s 97 -2.670188 4 C s
14 1.808589 1 C s 69 1.790010 3 C px
274 -1.669770 10 S s 74 -1.639505 3 C py
330 1.554267 14 H s 159 1.376064 6 C s
157 1.356279 6 C py 73 1.242536 3 C px
Vector 280 Occ=0.000000D+00 E= 3.766284D+00
MO Center= -3.1D-02, 1.5D-01, 1.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.778191 6 C s 184 -4.577936 7 C s
72 3.806944 3 C s 10 2.715694 1 C s
68 2.718430 3 C s 217 -2.700354 8 C s
126 -2.214526 5 C s 188 -1.714598 7 C s
39 -1.669235 2 O s 215 -1.623868 8 C py
Vector 281 Occ=0.000000D+00 E= 3.772621D+00
MO Center= -1.1D-01, 1.5D-01, -3.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -3.499140 5 C s 155 3.405771 6 C s
97 3.279634 4 C s 159 2.751419 6 C s
217 -2.440081 8 C s 70 -2.340576 3 C py
39 2.185786 2 O s 157 1.705025 6 C py
127 1.695624 5 C px 86 1.398783 3 C dyz
Vector 282 Occ=0.000000D+00 E= 3.780577D+00
MO Center= 9.0D-02, 5.2D-01, 9.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.105923 5 C s 155 -11.046898 6 C s
97 -5.066231 4 C s 184 4.289733 7 C s
157 -4.125586 6 C py 68 3.977655 3 C s
99 3.716508 4 C py 72 -3.333943 3 C s
213 -3.310801 8 C s 128 -3.286705 5 C py
Vector 283 Occ=0.000000D+00 E= 3.833675D+00
MO Center= 1.0D-01, 3.1D-01, 1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -4.050749 8 C s 213 3.912579 8 C s
340 -3.631488 15 H s 330 3.201315 14 H s
68 -2.788249 3 C s 184 -2.790764 7 C s
10 2.537100 1 C s 72 2.532266 3 C s
188 -2.465810 7 C s 39 -2.450095 2 O s
Vector 284 Occ=0.000000D+00 E= 3.850952D+00
MO Center= -1.4D+00, 1.0D+00, -8.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.104057 2 O s 72 6.369359 3 C s
213 -5.580330 8 C s 155 -5.406454 6 C s
184 5.308105 7 C s 126 5.266620 5 C s
68 5.205394 3 C s 70 -4.352168 3 C py
97 -4.319639 4 C s 242 -4.269913 9 O s
Vector 285 Occ=0.000000D+00 E= 3.862375D+00
MO Center= -6.1D-02, 3.1D-01, 1.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.195430 8 C s 68 6.116730 3 C s
155 -4.285595 6 C s 184 4.195498 7 C s
126 4.046712 5 C s 97 -3.663380 4 C s
72 3.386011 3 C s 70 -2.815662 3 C py
214 -2.784340 8 C px 39 2.581727 2 O s
Vector 286 Occ=0.000000D+00 E= 3.893251D+00
MO Center= 4.2D-02, -1.1D-01, 2.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.331611 8 C s 217 5.340610 8 C s
68 -4.788162 3 C s 70 4.774301 3 C py
126 -4.762537 5 C s 97 4.243962 4 C s
155 4.043168 6 C s 274 -3.965911 10 S s
184 -3.855656 7 C s 267 -3.631128 10 S s
Vector 287 Occ=0.000000D+00 E= 3.899004D+00
MO Center= 1.3D+00, -2.2D+00, 1.6D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.209421 6 C s 213 -4.074297 8 C s
217 -3.458662 8 C s 184 2.809926 7 C s
101 -2.512115 4 C s 132 2.338118 5 C py
102 -2.267864 4 C px 68 2.150600 3 C s
97 -1.746952 4 C s 74 -1.656080 3 C py
Vector 288 Occ=0.000000D+00 E= 3.916445D+00
MO Center= 4.2D-01, -3.1D-01, 5.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.229712 10 S s 160 -2.267579 6 C px
68 2.104993 3 C s 274 2.063354 10 S s
161 1.995135 6 C py 266 1.934299 10 S s
157 1.674520 6 C py 159 -1.480661 6 C s
126 -1.465662 5 C s 162 -1.333990 6 C pz
Vector 289 Occ=0.000000D+00 E= 3.930986D+00
MO Center= 3.1D-01, -3.7D-01, 3.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.109081 10 S s 68 2.568583 3 C s
159 -2.413114 6 C s 184 2.167722 7 C s
266 2.017813 10 S s 228 1.800996 8 C dxy
213 -1.715079 8 C s 132 -1.486402 5 C py
126 -1.442775 5 C s 101 1.388738 4 C s
Vector 290 Occ=0.000000D+00 E= 3.951845D+00
MO Center= 5.3D-01, -4.2D-01, 5.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.633687 8 C s 213 3.074059 8 C s
14 -2.736118 1 C s 184 -2.691690 7 C s
274 -2.454903 10 S s 122 2.302991 5 C s
143 2.295690 5 C dyy 98 -2.120972 4 C px
188 2.124103 7 C s 112 2.028774 4 C dxy
Vector 291 Occ=0.000000D+00 E= 3.968453D+00
MO Center= -2.6D+00, 1.8D+00, -1.5D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -2.557637 8 C s 68 2.541816 3 C s
184 1.955050 7 C s 155 -1.920386 6 C s
97 -1.743274 4 C s 70 -1.287618 3 C py
126 1.106904 5 C s 99 0.992995 4 C py
159 0.974176 6 C s 156 0.899317 6 C px
Vector 292 Occ=0.000000D+00 E= 3.972954D+00
MO Center= -1.6D-01, 3.3D-01, 1.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.236569 3 C s 213 -8.444490 8 C s
155 -6.346357 6 C s 184 6.138120 7 C s
97 -5.830639 4 C s 126 5.466033 5 C s
70 -4.426737 3 C py 214 -3.915966 8 C px
242 -3.400705 9 O s 186 3.355007 7 C py
Vector 293 Occ=0.000000D+00 E= 3.993671D+00
MO Center= -4.3D-01, -1.9D-01, -9.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.830313 5 C s 184 3.615983 7 C s
215 3.514362 8 C py 155 -3.440392 6 C s
10 2.982110 1 C s 97 -2.550892 4 C s
70 2.348516 3 C py 185 -1.908056 7 C px
14 1.891390 1 C s 85 -1.837940 3 C dyy
Vector 294 Occ=0.000000D+00 E= 4.027129D+00
MO Center= 5.8D-02, -3.8D-01, 3.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.580302 5 C s 155 -5.107990 6 C s
97 -4.052815 4 C s 68 3.343984 3 C s
242 2.991288 9 O s 127 -2.646849 5 C px
99 2.221534 4 C py 170 2.174759 6 C dxy
213 -2.146639 8 C s 266 2.004545 10 S s
Vector 295 Occ=0.000000D+00 E= 4.087486D+00
MO Center= -2.3D+00, 1.4D+00, -1.3D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.094420 6 C s 213 2.920841 8 C s
184 -2.154192 7 C s 330 -1.939651 14 H s
83 1.804048 3 C dxy 68 -1.783640 3 C s
126 -1.734510 5 C s 72 1.679869 3 C s
114 1.675459 4 C dyy 86 1.661096 3 C dyz
Vector 296 Occ=0.000000D+00 E= 4.089507D+00
MO Center= -4.6D-01, 5.3D-01, -1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.695139 3 C s 155 -7.091599 6 C s
213 -7.030036 8 C s 184 5.913012 7 C s
72 -4.799984 3 C s 126 3.995436 5 C s
217 3.958953 8 C s 97 -3.854581 4 C s
141 3.378504 5 C dxy 330 3.394606 14 H s
Vector 297 Occ=0.000000D+00 E= 4.107920D+00
MO Center= -5.3D-02, 8.2D-01, -4.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.239827 3 C s 213 -5.853226 8 C s
68 5.493351 3 C s 155 -5.071746 6 C s
184 4.754965 7 C s 126 3.619568 5 C s
130 -3.484530 5 C s 101 3.394078 4 C s
215 -3.114282 8 C py 217 -3.113646 8 C s
Vector 298 Occ=0.000000D+00 E= 4.131188D+00
MO Center= 5.9D-01, 1.1D+00, 4.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.568103 3 C s 213 -5.746080 8 C s
155 -5.623663 6 C s 184 4.776979 7 C s
126 4.545688 5 C s 97 -4.220131 4 C s
70 -2.979593 3 C py 99 2.470041 4 C py
214 -2.345681 8 C px 114 -2.313008 4 C dyy
Vector 299 Occ=0.000000D+00 E= 4.163598D+00
MO Center= 1.0D+00, -1.5D-01, 6.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.678510 3 C s 155 -4.405437 6 C s
213 -4.227876 8 C s 184 3.576360 7 C s
126 3.235472 5 C s 97 -2.645271 4 C s
70 -2.016958 3 C py 99 1.642257 4 C py
186 1.498504 7 C py 142 1.488265 5 C dxz
Vector 300 Occ=0.000000D+00 E= 4.172310D+00
MO Center= 5.1D-01, -1.9D-01, 3.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -1.601446 8 C s 68 1.474076 3 C s
126 1.095087 5 C s 160 -1.078038 6 C px
330 1.051743 14 H s 114 -0.995335 4 C dyy
155 -0.989943 6 C s 274 0.835657 10 S s
70 -0.831184 3 C py 214 -0.815215 8 C px
Vector 301 Occ=0.000000D+00 E= 4.191412D+00
MO Center= -9.1D-01, 1.1D+00, -4.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.236630 3 C s 64 -2.388141 3 C s
72 2.294623 3 C s 274 -2.126627 10 S s
155 -2.084529 6 C s 97 -2.068575 4 C s
242 2.064381 9 O s 151 2.028075 6 C s
85 -1.903048 3 C dyy 180 -1.884592 7 C s
Vector 302 Occ=0.000000D+00 E= 4.217349D+00
MO Center= -3.3D-01, 5.5D-01, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.247387 4 C s 184 -10.090621 7 C s
155 9.062380 6 C s 126 -8.188088 5 C s
68 -7.002530 3 C s 213 6.887815 8 C s
114 -3.965968 4 C dyy 330 3.786884 14 H s
93 -3.632677 4 C s 186 -3.177537 7 C py
Vector 303 Occ=0.000000D+00 E= 4.241067D+00
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.741735 4 C s 126 -2.348357 5 C s
68 -1.763493 3 C s 72 -1.593325 3 C s
340 -1.514040 15 H s 159 1.312583 6 C s
10 -1.278052 1 C s 155 1.230253 6 C s
350 1.103606 16 H s 213 1.066616 8 C s
Vector 304 Occ=0.000000D+00 E= 4.258969D+00
MO Center= -2.6D-01, 1.6D-01, -1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.079635 5 C s 97 -5.960252 4 C s
155 -5.608255 6 C s 184 4.257349 7 C s
159 4.171556 6 C s 213 -3.260004 8 C s
217 -3.007636 8 C s 122 -2.727978 5 C s
68 2.243787 3 C s 74 -2.187494 3 C py
Vector 305 Occ=0.000000D+00 E= 4.271975D+00
MO Center= -6.5D-01, 5.1D-01, -3.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.280533 5 C s 97 -3.729018 4 C s
122 -3.376149 5 C s 350 -3.391611 16 H s
155 -3.291217 6 C s 340 3.021931 15 H s
201 2.893529 7 C dyy 68 2.793288 3 C s
140 -2.313996 5 C dxx 213 -2.309563 8 C s
Vector 306 Occ=0.000000D+00 E= 4.288731D+00
MO Center= 1.1D-02, 5.5D-02, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.264562 6 C s 217 -4.385169 8 C s
72 3.153662 3 C s 242 -3.032415 9 O s
267 -2.706452 10 S s 184 2.654836 7 C s
266 -2.630657 10 S s 68 -2.503617 3 C s
74 -2.416029 3 C py 39 2.387244 2 O s
Vector 307 Occ=0.000000D+00 E= 4.299922D+00
MO Center= -1.4D+00, 7.5D-01, -8.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.684065 8 C s 159 -4.167494 6 C s
72 -3.589304 3 C s 97 3.286736 4 C s
126 -3.211702 5 C s 188 2.503966 7 C s
39 -2.450531 2 O s 122 2.349942 5 C s
350 2.322860 16 H s 340 -2.161632 15 H s
Vector 308 Occ=0.000000D+00 E= 4.322173D+00
MO Center= 1.2D+00, -2.1D-01, 9.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.083562 7 C s 97 5.014627 4 C s
68 -3.739912 3 C s 266 -3.129002 10 S s
267 -3.100839 10 S s 213 3.073934 8 C s
161 -2.598813 6 C py 128 -2.317278 5 C py
217 2.118300 8 C s 159 -2.104468 6 C s
Vector 309 Occ=0.000000D+00 E= 4.352062D+00
MO Center= 5.3D-01, -1.4D-01, 4.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.301451 6 C s 126 -6.410697 5 C s
184 -5.906821 7 C s 180 4.907546 7 C s
213 4.688094 8 C s 151 -4.434241 6 C s
97 4.365516 4 C s 122 4.374265 5 C s
93 -4.343487 4 C s 217 4.048151 8 C s
Vector 310 Occ=0.000000D+00 E= 4.393676D+00
MO Center= -2.8D-01, -4.1D-03, -1.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.149568 6 C s 159 -3.794683 6 C s
39 3.715283 2 O s 217 3.716957 8 C s
70 -2.877715 3 C py 213 -2.792351 8 C s
97 -2.356381 4 C s 184 -2.307724 7 C s
185 -2.265650 7 C px 340 -2.122142 15 H s
Vector 311 Occ=0.000000D+00 E= 4.425431D+00
MO Center= -2.0D+00, 1.1D+00, -1.1D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.691868 1 C s 72 3.884513 3 C s
43 -3.134653 2 O s 155 3.096302 6 C s
39 -3.065271 2 O s 14 2.703890 1 C s
215 2.544070 8 C py 130 -2.116697 5 C s
217 -2.067025 8 C s 101 2.043835 4 C s
Vector 312 Occ=0.000000D+00 E= 4.460047D+00
MO Center= 7.0D-01, -1.2D-02, 5.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.165242 8 C s 97 -4.626147 4 C s
155 4.552772 6 C s 68 4.026926 3 C s
72 -3.932856 3 C s 340 3.591052 15 H s
159 -3.465149 6 C s 93 3.254210 4 C s
128 3.229260 5 C py 157 3.095615 6 C py
Vector 313 Occ=0.000000D+00 E= 4.480267D+00
MO Center= 4.2D-01, 1.2D+00, 3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.818066 3 C s 184 5.121673 7 C s
98 -5.088875 4 C px 128 4.764786 5 C py
68 -4.179712 3 C s 70 -4.079543 3 C py
217 -3.995110 8 C s 100 -3.211787 4 C pz
156 3.047644 6 C px 157 2.824003 6 C py
Vector 314 Occ=0.000000D+00 E= 4.531765D+00
MO Center= -1.3D-01, -3.2D-01, -9.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.847332 8 C s 340 -4.233126 15 H s
142 3.744995 5 C dxz 330 3.754923 14 H s
114 -3.563004 4 C dyy 159 -3.564446 6 C s
97 -3.394336 4 C s 72 3.339665 3 C s
184 -3.155615 7 C s 185 2.946012 7 C px
Vector 315 Occ=0.000000D+00 E= 4.578333D+00
MO Center= 4.3D-01, -2.3D-01, 2.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.175314 6 C s 72 4.129500 3 C s
170 3.942547 6 C dxy 215 -3.251858 8 C py
185 3.150739 7 C px 330 -3.135607 14 H s
97 2.863163 4 C s 69 -2.820944 3 C px
114 2.549487 4 C dyy 173 2.415557 6 C dyz
Vector 316 Occ=0.000000D+00 E= 4.641659D+00
MO Center= -1.4D+00, 1.1D+00, -7.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.048710 8 C s 83 3.712453 3 C dxy
70 3.346688 3 C py 10 3.306069 1 C s
228 3.013111 8 C dxy 230 -2.949134 8 C dyy
215 2.555983 8 C py 86 2.492251 3 C dyz
170 -2.415141 6 C dxy 200 2.415343 7 C dxz
Vector 317 Occ=0.000000D+00 E= 4.709543D+00
MO Center= -7.8D-01, 1.1D+00, -4.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.746962 3 C dxy 230 -4.452067 8 C dyy
68 -4.299235 3 C s 93 -3.887285 4 C s
98 -3.482833 4 C px 122 3.484251 5 C s
209 -3.464458 8 C s 86 3.321021 3 C dyz
64 3.266142 3 C s 128 3.192150 5 C py
Vector 318 Occ=0.000000D+00 E= 4.874761D+00
MO Center= 3.8D-01, 5.5D-01, 2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.090475 3 C s 217 -5.700671 8 C s
97 4.347167 4 C s 159 3.418049 6 C s
188 -3.140374 7 C s 350 3.088334 16 H s
184 -2.939173 7 C s 83 2.386002 3 C dxy
160 -2.395685 6 C px 201 -2.380133 7 C dyy
Vector 319 Occ=0.000000D+00 E= 4.919121D+00
MO Center= 3.3D-01, 6.1D-02, 2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 3.766737 15 H s 68 3.233895 3 C s
142 -2.905230 5 C dxz 126 -2.764840 5 C s
141 -2.736913 5 C dxy 213 2.521007 8 C s
43 -2.025778 2 O s 217 1.999541 8 C s
74 1.955093 3 C py 151 1.875352 6 C s
Vector 320 Occ=0.000000D+00 E= 5.130683D+00
MO Center= 4.0D-01, -2.5D-02, 2.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.462389 8 C s 159 3.338961 6 C s
74 -2.497210 3 C py 161 2.371311 6 C py
201 2.274624 7 C dyy 274 2.275639 10 S s
103 2.165720 4 C py 72 2.154560 3 C s
68 2.006060 3 C s 190 -2.012436 7 C py
Vector 321 Occ=0.000000D+00 E= 5.167288D+00
MO Center= -2.7D+00, 1.6D+00, -1.5D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.192028 1 C pz 72 -1.154364 3 C s
22 -1.118820 1 C dyz 310 -0.832630 12 H s
325 0.738323 13 H pz 320 0.704013 13 H s
19 0.645519 1 C dxy 7 -0.627396 1 C px
313 -0.594666 12 H px 311 0.579481 12 H s
Vector 322 Occ=0.000000D+00 E= 5.207528D+00
MO Center= -1.5D+00, 2.0D+00, -9.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.077486 3 C s 38 1.268592 2 O pz
217 -1.254279 8 C s 42 -0.996747 2 O pz
34 -0.991096 2 O pz 188 -0.937352 7 C s
130 -0.900188 5 C s 101 0.823764 4 C s
160 -0.769481 6 C px 36 -0.695222 2 O px
Vector 323 Occ=0.000000D+00 E= 5.228506D+00
MO Center= -2.4D+00, 2.1D+00, -1.4D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.705436 3 C py 39 -1.598179 2 O s
8 -1.485994 1 C py 213 1.376281 8 C s
68 -1.151419 3 C s 300 1.133057 11 H s
215 1.106984 8 C py 16 1.013556 1 C py
72 0.919362 3 C s 304 -0.877900 11 H py
Vector 324 Occ=0.000000D+00 E= 5.233877D+00
MO Center= 3.6D-01, -2.8D-01, 2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.481891 3 C s 217 -2.536896 8 C s
188 -1.680838 7 C s 182 -1.416649 7 C py
219 -1.268394 8 C py 211 -1.244098 8 C py
94 -1.221529 4 C px 131 1.179401 5 C px
101 1.150315 4 C s 123 -1.137359 5 C px
Vector 325 Occ=0.000000D+00 E= 5.296689D+00
MO Center= 5.6D-01, 1.2D+00, 4.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.516057 3 C s 217 -3.290192 8 C s
114 2.916010 4 C dyy 142 -2.238082 5 C dxz
83 2.208268 3 C dxy 140 -2.104845 5 C dxx
340 2.075492 15 H s 188 -2.028176 7 C s
330 -1.986998 14 H s 184 -1.850875 7 C s
Vector 326 Occ=0.000000D+00 E= 5.306279D+00
MO Center= -1.8D+00, -5.2D-01, -1.2D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.484820 6 C s 241 -1.317200 9 O pz
217 -1.203026 8 C s 220 1.173036 8 C pz
237 1.040924 9 O pz 213 0.989289 8 C s
245 0.942783 9 O pz 74 -0.834167 3 C py
75 -0.814291 3 C pz 239 0.794850 9 O px
Vector 327 Occ=0.000000D+00 E= 5.355209D+00
MO Center= 3.4D-01, -1.5D-02, 2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.697742 3 C s 217 -3.203268 8 C s
124 2.586815 5 C py 112 2.058108 4 C dxy
188 -1.912555 7 C s 153 1.886467 6 C py
94 -1.782259 4 C px 181 1.749518 7 C px
152 1.575394 6 C px 97 -1.563835 4 C s
Vector 328 Occ=0.000000D+00 E= 5.621895D+00
MO Center= -1.6D+00, 9.4D-02, -1.0D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.835153 3 C py 72 3.067519 3 C s
215 2.913997 8 C py 217 -2.794711 8 C s
10 2.584263 1 C s 159 2.231401 6 C s
43 -2.116320 2 O s 228 1.736565 8 C dxy
39 -1.721362 2 O s 99 -1.680573 4 C py
Vector 329 Occ=0.000000D+00 E= 5.711133D+00
MO Center= -1.4D+00, 1.3D+00, -8.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.804159 4 C s 215 -3.662024 8 C py
69 -3.085219 3 C px 126 -2.503778 5 C s
185 2.308475 7 C px 184 -2.187952 7 C s
71 -2.119149 3 C pz 217 1.935983 8 C s
98 -1.807986 4 C px 159 -1.742434 6 C s
Vector 330 Occ=0.000000D+00 E= 6.081680D+00
MO Center= -1.2D+00, 1.8D+00, -7.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.662316 8 C s 97 3.072138 4 C s
83 2.644216 3 C dxy 70 2.593538 3 C py
184 -2.462505 7 C s 68 -2.208304 3 C s
214 2.183393 8 C px 159 1.868529 6 C s
86 1.761634 3 C dyz 126 -1.660762 5 C s
Vector 331 Occ=0.000000D+00 E= 6.481465D+00
MO Center= -1.6D+00, -4.5D-01, -1.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.894524 4 C s 68 3.868400 3 C s
184 3.655056 7 C s 72 -3.466219 3 C s
217 3.194276 8 C s 155 -2.993997 6 C s
229 -2.972978 8 C dxz 83 -2.789923 3 C dxy
213 -2.725094 8 C s 228 -2.648176 8 C dxy
Vector 332 Occ=0.000000D+00 E= 7.049895D+00
MO Center= -1.9D+00, -5.7D-01, -1.2D+00, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 1.558405 9 O dyz 251 -0.930610 9 O dxy
260 -0.822452 9 O dyz 159 0.623932 6 C s
10 0.486945 1 C s 257 0.479675 9 O dxy
231 0.461928 8 C dyz 217 -0.441638 8 C s
14 0.335653 1 C s 252 -0.336777 9 O dxz
Vector 333 Occ=0.000000D+00 E= 7.120780D+00
MO Center= -1.4D+00, 1.8D+00, -9.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.598310 2 O dyz 57 -1.039349 2 O dyz
48 -0.983545 2 O dxy 213 -0.646224 8 C s
54 0.622278 2 O dxy 28 0.575004 1 C dyz
70 -0.538668 3 C py 72 0.453814 3 C s
39 0.438553 2 O s 310 0.418248 12 H s
Vector 334 Occ=0.000000D+00 E= 7.189391D+00
MO Center= -1.9D+00, -5.0D-01, -1.2D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.685151 1 C s 230 1.624632 8 C dyy
83 -1.549534 3 C dxy 228 -1.271375 8 C dxy
64 -1.023914 3 C s 252 0.994344 9 O dxz
198 -0.959464 7 C dxx 43 -0.950678 2 O s
200 -0.933612 7 C dxz 86 -0.887589 3 C dyz
Vector 335 Occ=0.000000D+00 E= 7.201574D+00
MO Center= -1.5D+00, 1.7D+00, -9.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.963649 2 O dxz 86 0.850236 3 C dyz
47 -0.800580 2 O dxx 52 0.759362 2 O dzz
10 -0.701169 1 C s 55 -0.663826 2 O dxz
53 0.569851 2 O dxx 230 -0.571247 8 C dyy
58 -0.548447 2 O dzz 83 0.502392 3 C dxy
Vector 336 Occ=0.000000D+00 E= 7.285664D+00
MO Center= -1.8D+00, -1.4D-01, -1.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -0.810858 9 O dzz 250 0.772797 9 O dxx
252 -0.674155 9 O dxz 261 0.598490 9 O dzz
256 -0.557866 9 O dxx 258 0.487067 9 O dxz
51 -0.480033 2 O dyz 86 0.459172 3 C dyz
227 -0.443717 8 C dxx 254 -0.445617 9 O dyz
Vector 337 Occ=0.000000D+00 E= 7.317327D+00
MO Center= -1.4D+00, 2.0D+00, -8.7D-01, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.331052 2 O s 97 -2.344198 4 C s
41 -1.722785 2 O py 84 -1.568105 3 C dxz
93 1.528522 4 C s 82 -1.393922 3 C dxx
64 -1.261467 3 C s 43 1.189255 2 O s
69 1.157255 3 C px 114 1.122850 4 C dyy
Vector 338 Occ=0.000000D+00 E= 7.515148D+00
MO Center= -1.9D+00, -3.8D-01, -1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.257119 3 C s 228 2.034444 8 C dxy
215 -1.454742 8 C py 231 1.369091 8 C dyz
251 -1.035827 9 O dxy 10 -1.008665 1 C s
257 0.968331 9 O dxy 83 0.930742 3 C dxy
244 0.899607 9 O py 69 -0.881588 3 C px
Vector 339 Occ=0.000000D+00 E= 7.620700D+00
MO Center= -1.8D+00, 1.7D-01, -1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.649428 9 O s 184 -4.017408 7 C s
214 3.022379 8 C px 68 -2.956098 3 C s
227 -2.018354 8 C dxx 155 1.993380 6 C s
216 1.973656 8 C pz 243 1.944326 9 O px
180 1.916933 7 C s 213 1.915220 8 C s
Vector 340 Occ=0.000000D+00 E= 7.697546D+00
MO Center= -1.5D+00, 1.6D+00, -9.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -2.902242 9 O s 39 2.732946 2 O s
85 -2.213319 3 C dyy 209 2.053695 8 C s
68 1.827764 3 C s 213 -1.807034 8 C s
184 1.756381 7 C s 230 1.759120 8 C dyy
97 -1.652993 4 C s 55 1.531020 2 O dxz
Vector 341 Occ=0.000000D+00 E= 7.743771D+00
MO Center= -1.5D+00, 1.5D+00, -9.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.028244 9 O s 213 -4.749694 8 C s
68 4.607226 3 C s 184 3.876191 7 C s
39 3.748784 2 O s 70 -3.627003 3 C py
214 -3.375248 8 C px 97 -3.007525 4 C s
64 -2.445185 3 C s 217 -2.273769 8 C s
Vector 342 Occ=0.000000D+00 E= 8.763305D+00
MO Center= 8.2D-01, 2.3D-03, 5.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.026500 6 C s 122 3.967770 5 C s
93 2.943867 4 C s 155 2.956312 6 C s
180 2.816552 7 C s 126 2.767620 5 C s
68 2.300643 3 C s 184 1.937709 7 C s
163 -1.861552 6 C dxx 168 -1.867627 6 C dzz
Vector 343 Occ=0.000000D+00 E= 8.879265D+00
MO Center= 2.0D-01, 4.2D-01, 1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.301205 4 C s 68 4.184506 3 C s
180 -3.363919 7 C s 64 2.939287 3 C s
155 -2.949606 6 C s 151 -2.761188 6 C s
72 2.697004 3 C s 97 2.447082 4 C s
108 -1.867121 4 C dyy 110 -1.858906 4 C dzz
Vector 344 Occ=0.000000D+00 E= 8.923483D+00
MO Center= -3.1D-01, -2.2D-02, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 4.766371 8 C s 68 3.612331 3 C s
213 3.447032 8 C s 64 2.896974 3 C s
122 -2.765126 5 C s 180 2.602765 7 C s
184 2.157619 7 C s 221 -2.167272 8 C dxx
224 -2.160896 8 C dyy 226 -2.163533 8 C dzz
Vector 345 Occ=0.000000D+00 E= 8.971479D+00
MO Center= -2.5D+00, 1.9D+00, -1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.242073 1 C s 6 5.365310 1 C s
27 -3.222323 1 C dyy 18 -3.162902 1 C dxx
21 -3.143111 1 C dyy 23 -3.152863 1 C dzz
29 -3.099749 1 C dzz 24 -3.039856 1 C dxx
43 -2.065676 2 O s 14 1.840474 1 C s
Vector 346 Occ=0.000000D+00 E= 9.075578D+00
MO Center= 1.2D-01, 1.8D-01, 8.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.731792 8 C s 126 5.063543 5 C s
68 -4.503038 3 C s 122 3.349991 5 C s
209 3.079253 8 C s 155 -2.668319 6 C s
10 -2.247365 1 C s 151 -2.165530 6 C s
184 -2.107679 7 C s 227 -2.016791 8 C dxx
Vector 347 Occ=0.000000D+00 E= 9.113332D+00
MO Center= 2.2D-01, 1.1D-01, 1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.436060 7 C s 97 5.312201 4 C s
159 5.019460 6 C s 68 -4.489325 3 C s
155 -4.229781 6 C s 217 -3.430959 8 C s
180 3.188720 7 C s 93 2.954328 4 C s
151 -2.515260 6 C s 64 -2.417502 3 C s
Vector 348 Occ=0.000000D+00 E= 9.212741D+00
MO Center= 3.3D-01, 1.9D-01, 2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.991129 4 C s 126 6.811553 5 C s
213 -6.835417 8 C s 68 6.491602 3 C s
155 -6.325066 6 C s 184 6.295329 7 C s
122 2.319857 5 C s 159 2.259204 6 C s
93 -2.177009 4 C s 217 -1.991506 8 C s
Vector 349 Occ=0.000000D+00 E= 1.249326D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 5.257149 10 S s 267 4.548742 10 S s
264 -3.194095 10 S s 160 -3.117262 6 C px
274 3.059779 10 S s 161 2.726449 6 C py
287 -2.522405 10 S dxx 290 -2.520220 10 S dyy
292 -2.520754 10 S dzz 217 -2.437177 8 C s
Vector 350 Occ=0.000000D+00 E= 1.750441D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.296466 7 C s 273 -1.280095 10 S pz
270 1.121265 10 S pz 72 1.078264 3 C s
280 0.912582 10 S pz 157 0.862378 6 C py
217 -0.865477 8 C s 126 -0.815072 5 C s
156 0.795445 6 C px 185 0.780166 7 C px
Vector 351 Occ=0.000000D+00 E= 1.761151D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.376232 5 C s 274 -1.305754 10 S s
217 1.169008 8 C s 271 1.058695 10 S px
160 1.001979 6 C px 268 -0.920104 10 S px
272 0.885069 10 S py 72 -0.813754 3 C s
157 -0.809415 6 C py 278 -0.795931 10 S px
Vector 352 Occ=0.000000D+00 E= 1.788383D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.222135 7 C s 159 -2.873786 6 C s
155 -2.692061 6 C s 126 2.571079 5 C s
213 -2.134735 8 C s 217 1.870447 8 C s
156 1.749819 6 C px 157 -1.582190 6 C py
186 1.564810 7 C py 97 -1.420822 4 C s
Vector 353 Occ=0.000000D+00 E= 1.799778D+01
MO Center= -1.5D+00, 1.4D+00, -9.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 6.549393 2 O s 39 6.293130 2 O s
238 3.757313 9 O s 242 3.393683 9 O s
50 -2.901079 2 O dyy 47 -2.866988 2 O dxx
52 -2.877556 2 O dzz 53 -2.544872 2 O dxx
58 -2.507590 2 O dzz 56 -2.431823 2 O dyy
Vector 354 Occ=0.000000D+00 E= 1.813812D+01
MO Center= -1.8D+00, -8.8D-03, -1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.591421 9 O s 238 6.357917 9 O s
39 -4.634767 2 O s 213 4.557092 8 C s
68 -4.055572 3 C s 35 -3.612024 2 O s
184 -3.517569 7 C s 72 -3.132430 3 C s
214 2.919055 8 C px 250 -2.885792 9 O dxx
Vector 355 Occ=0.000000D+00 E= 3.488737D+01
MO Center= 4.1D-01, 1.1D-01, 2.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.313022 5 C s 126 3.188856 5 C s
180 3.155912 7 C s 213 3.113834 8 C s
68 2.960876 3 C s 184 2.893941 7 C s
93 2.756292 4 C s 97 2.645841 4 C s
10 2.546724 1 C s 151 2.259756 6 C s
Vector 356 Occ=0.000000D+00 E= 3.550188D+01
MO Center= -2.4D+00, 1.7D+00, -1.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.586189 1 C s 6 4.587928 1 C s
2 -4.363598 1 C s 27 -3.341175 1 C dyy
29 -3.232244 1 C dzz 24 -3.180566 1 C dxx
18 -2.670630 1 C dxx 21 -2.676801 1 C dyy
23 -2.679084 1 C dzz 1 2.444375 1 C s
Vector 357 Occ=0.000000D+00 E= 3.594654D+01
MO Center= 5.7D-01, -2.1D-01, 3.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.791766 5 C s 184 -4.793480 7 C s
122 4.050134 5 C s 180 -4.018878 7 C s
118 -3.162462 5 C s 176 3.098014 7 C s
10 -2.632727 1 C s 72 2.540784 3 C s
201 2.438753 7 C dyy 140 -2.330067 5 C dxx
Vector 358 Occ=0.000000D+00 E= 3.600887D+01
MO Center= -2.0D-01, 5.5D-01, -8.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.918629 8 C s 97 -5.122098 4 C s
93 -4.014775 4 C s 209 3.701551 8 C s
184 -3.339874 7 C s 205 -3.255456 8 C s
89 3.121529 4 C s 126 3.030442 5 C s
227 -2.556859 8 C dxx 114 2.526983 4 C dyy
Vector 359 Occ=0.000000D+00 E= 3.624572D+01
MO Center= -1.8D-01, 7.1D-01, -8.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.431378 3 C s 159 -5.250819 6 C s
64 4.379268 3 C s 60 -3.911001 3 C s
155 3.464433 6 C s 85 -3.333833 3 C dyy
82 -3.049181 3 C dxx 74 3.029303 3 C py
97 -3.025285 4 C s 217 2.972529 8 C s
Vector 360 Occ=0.000000D+00 E= 3.631298D+01
MO Center= 6.4D-01, -3.0D-01, 4.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.311034 6 C s 151 5.059756 6 C s
217 3.906846 8 C s 72 -3.750944 3 C s
147 -3.747190 6 C s 159 -3.019639 6 C s
172 -2.642442 6 C dyy 209 -2.593252 8 C s
169 -2.577707 6 C dxx 93 -2.404274 4 C s
Vector 361 Occ=0.000000D+00 E= 3.665204D+01
MO Center= 6.0D-02, 1.8D-01, 5.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.457426 8 C s 97 4.645402 4 C s
68 -4.468939 3 C s 184 -4.360574 7 C s
126 -3.747437 5 C s 155 3.432947 6 C s
159 -2.943768 6 C s 93 2.906282 4 C s
209 2.788834 8 C s 180 -2.647103 7 C s
Vector 362 Occ=0.000000D+00 E= 6.774803D+01
MO Center= -1.8D+00, 1.8D-01, -1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.534732 9 O s 238 4.241066 9 O s
39 3.643375 2 O s 234 -3.630695 9 O s
35 2.947635 2 O s 31 -2.436638 2 O s
233 2.259382 9 O s 256 -2.201736 9 O dxx
261 -2.212727 9 O dzz 259 -2.177250 9 O dyy
Vector 363 Occ=0.000000D+00 E= 6.849963D+01
MO Center= -1.5D+00, 1.3D+00, -9.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.209363 2 O s 242 -5.518103 9 O s
213 -4.848539 8 C s 68 4.604638 3 C s
35 4.277432 2 O s 184 3.726405 7 C s
31 -3.684989 2 O s 72 3.630800 3 C s
70 -3.312080 3 C py 214 -3.002464 8 C px
Vector 364 Occ=0.000000D+00 E= 1.947627D+02
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 1.950483 10 S s 264 -1.742779 10 S s
262 -1.553834 10 S s 266 1.198574 10 S s
267 1.062886 10 S s 265 0.835782 10 S s
160 -0.756902 6 C px 274 0.752308 10 S s
161 0.661570 6 C py 287 -0.609319 10 S dxx
center of mass
--------------
x = 0.05380325 y = -0.04959748 z = 0.01322798
moments of inertia (a.u.)
------------------
1849.487690512135 898.981401192010 -929.500288002522
898.981401192010 2131.668777705727 508.602801293544
-929.500288002522 508.602801293544 2848.142295939675
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -41.000000 -41.000000 81.000000
1 1 0 0 0.414017 0.231242 0.231242 -0.048467
1 0 1 0 0.631962 0.358750 0.358750 -0.085538
1 0 0 1 0.587748 0.372363 0.372363 -0.156978
2 2 0 0 -65.894921 -454.479351 -454.479351 843.063780
2 1 1 0 1.969889 241.152513 241.152513 -480.335136
2 1 0 1 -6.926465 -254.420921 -254.420921 501.915378
2 0 2 0 -59.738284 -379.884203 -379.884203 700.030122
2 0 1 1 -0.932853 137.451763 137.451763 -275.836378
2 0 0 2 -57.831029 -184.910352 -184.910352 311.989675
Line search:
step= 1.00 grad=-2.0D-04 hess= 5.8D-04 energy= -819.791113 mode=bracket
new step= 0.17 predicted energy= -819.791509
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.61129616 1.94023507 -1.51372707
2 O 8.0000 -1.36406620 2.15680474 -0.84623160
3 C 6.0000 -0.61459528 1.09389748 -0.35469504
4 C 6.0000 0.49317637 1.47465301 0.37934763
5 C 6.0000 1.39286140 0.54760884 0.92262803
6 C 6.0000 1.14023812 -0.80162726 0.70051515
7 C 6.0000 0.03397193 -1.21146037 -0.03118223
8 C 6.0000 -0.92677878 -0.30507236 -0.59000242
9 O 8.0000 -1.94027452 -0.70694873 -1.24508471
10 S 16.0000 2.34615412 -2.00555448 1.30841989
11 H 1.0000 -2.98002051 2.94471788 -1.73638117
12 H 1.0000 -3.33283746 1.41183574 -0.88187142
13 H 1.0000 -2.49257924 1.36800731 -2.43767984
14 H 1.0000 0.66178393 2.53640064 0.51844986
15 H 1.0000 2.23549562 0.87186125 1.51546766
16 H 1.0000 -0.13815026 -2.26082509 -0.23052811
17 H 1.0000 1.49261570 -2.81929866 1.95651967
Atomic Mass
-----------
C 12.000000
O 15.994910
S 31.972070
H 1.007825
Effective nuclear repulsion energy (a.u.) 566.5362531601
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0084783619 -0.0149630205 -0.0274600387
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 17
No. of electrons : 82
Alpha electrons : 41
Beta electrons : 41
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 368
number of shells: 156
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 17.0 434
S 1.00 88 21.0 590
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 844
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.32025E-07
Largest S eigenvalue : 9.16470E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.32D-07 1.87D-06 6.35D-06 9.16D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Time after variat. SCF: 573.9
Time prior to 1st pass: 574.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249494
Stack Space remaining (MW): 62.26 62256812
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -819.7906587756 -1.39D+03 2.52D-03 5.27D-03 602.0
d= 0,ls=0.0,diis 2 -819.7914955270 -8.37D-04 1.59D-04 7.65D-05 629.8
d= 0,ls=0.0,diis 3 -819.7914811775 1.43D-05 8.95D-05 2.08D-04 657.8
d= 0,ls=0.0,diis 4 -819.7915074906 -2.63D-05 2.18D-05 1.06D-05 684.4
d= 0,ls=0.0,diis 5 -819.7915086794 -1.19D-06 9.39D-06 1.63D-06 711.2
d= 0,ls=0.0,diis 6 -819.7915088270 -1.48D-07 2.45D-06 2.52D-07 737.6
Total DFT energy = -819.791508827035
One electron energy = -2261.288150149636
Coulomb energy = 958.725695073785
Exchange-Corr. energy = -83.765306911245
Nuclear repulsion energy = 566.536253160062
Numeric. integr. density = 81.999932155523
Total iterative time = 163.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-8.871728D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 0.654154 10 S s 262 0.410929 10 S s
Vector 2 Occ=2.000000D+00 E=-1.900434D+01
MO Center= -1.4D+00, 2.2D+00, -8.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552753 2 O s 31 0.463128 2 O s
39 0.044694 2 O s
Vector 3 Occ=2.000000D+00 E=-1.889053D+01
MO Center= -1.9D+00, -7.1D-01, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.552712 9 O s 234 0.463251 9 O s
242 0.047245 9 O s 213 0.026147 8 C s
Vector 4 Occ=2.000000D+00 E=-1.008027D+01
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565270 1 C s 2 0.453145 1 C s
10 0.079461 1 C s 6 0.026755 1 C s
Vector 5 Occ=2.000000D+00 E=-1.006679D+01
MO Center= -6.2D-01, 1.1D+00, -3.6D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564724 3 C s 60 0.452247 3 C s
68 0.063928 3 C s 64 0.031657 3 C s
204 0.025120 8 C s
Vector 6 Occ=2.000000D+00 E=-1.006253D+01
MO Center= -9.3D-01, -3.0D-01, -5.9D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.564731 8 C s 205 0.452460 8 C s
213 0.050551 8 C s 209 0.034532 8 C s
59 -0.025186 3 C s
Vector 7 Occ=2.000000D+00 E=-1.005444D+01
MO Center= 1.1D+00, -8.0D-01, 7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565248 6 C s 147 0.452662 6 C s
155 0.051026 6 C s 159 -0.037896 6 C s
151 0.035976 6 C s 217 0.030167 8 C s
Vector 8 Occ=2.000000D+00 E=-1.002055D+01
MO Center= 5.0D-01, 1.5D+00, 3.8D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564091 4 C s 89 0.451856 4 C s
97 0.040085 4 C s 93 0.037399 4 C s
117 0.034665 5 C s 118 0.027864 5 C s
184 0.026811 7 C s
Vector 9 Occ=2.000000D+00 E=-1.001618D+01
MO Center= 1.4D+00, 5.5D-01, 9.2D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564095 5 C s 118 0.451899 5 C s
126 0.045363 5 C s 122 0.037436 5 C s
88 -0.034787 4 C s 89 -0.027759 4 C s
Vector 10 Occ=2.000000D+00 E=-1.000309D+01
MO Center= 3.4D-02, -1.2D+00, -3.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565146 7 C s 176 0.452774 7 C s
184 0.040646 7 C s 180 0.036942 7 C s
Vector 11 Occ=2.000000D+00 E=-7.803397D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 0.589677 10 S s 264 0.521145 10 S s
263 -0.320505 10 S s 262 -0.119587 10 S s
266 0.027895 10 S s
Vector 12 Occ=2.000000D+00 E=-5.767042D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.584672 10 S py 273 -0.391778 10 S pz
269 0.312390 10 S py 270 -0.209300 10 S pz
271 0.067804 10 S px 279 0.051122 10 S py
268 0.036172 10 S px 280 -0.034020 10 S pz
Vector 13 Occ=2.000000D+00 E=-5.763461D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.699082 10 S px 268 0.373659 10 S px
272 -0.101564 10 S py 278 0.060402 10 S px
269 -0.054326 10 S py 273 -0.030892 10 S pz
Vector 14 Occ=2.000000D+00 E=-5.757546D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.588106 10 S pz 272 0.384526 10 S py
270 0.314472 10 S pz 269 0.205633 10 S py
271 0.081814 10 S px 280 0.049159 10 S pz
268 0.043763 10 S px 279 0.032308 10 S py
Vector 15 Occ=2.000000D+00 E=-9.027749D-01
MO Center= -1.4D+00, 1.9D+00, -8.5D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.504067 2 O s 39 0.331320 2 O s
31 -0.169250 2 O s 64 0.125310 3 C s
6 0.110884 1 C s 30 -0.109581 2 O s
68 0.096548 3 C s 97 -0.067624 4 C s
37 -0.065045 2 O py 209 0.064379 8 C s
Vector 16 Occ=2.000000D+00 E=-8.087399D-01
MO Center= -1.6D+00, -5.2D-01, -1.0D+00, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.457761 9 O s 242 0.363349 9 O s
209 0.202937 8 C s 213 0.162390 8 C s
234 -0.159118 9 O s 233 -0.103167 9 O s
68 -0.096954 3 C s 205 -0.096373 8 C s
180 0.084712 7 C s 39 -0.083629 2 O s
Vector 17 Occ=2.000000D+00 E=-6.963148D-01
MO Center= 7.3D-01, -1.6D-01, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.280947 6 C s 122 0.226350 5 C s
93 0.197844 4 C s 266 0.190436 10 S s
180 0.165617 7 C s 64 0.132585 3 C s
265 -0.106210 10 S s 242 -0.103441 9 O s
147 -0.102129 6 C s 238 -0.099160 9 O s
Vector 18 Occ=2.000000D+00 E=-6.324633D-01
MO Center= 5.9D-01, -1.2D-01, 4.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.367342 10 S s 93 -0.218882 4 C s
64 -0.207693 3 C s 265 -0.200148 10 S s
267 0.171152 10 S s 151 0.161202 6 C s
6 0.137182 1 C s 68 -0.124764 3 C s
264 -0.123343 10 S s 155 0.087490 6 C s
Vector 19 Occ=2.000000D+00 E=-5.781105D-01
MO Center= -3.7D-01, 4.5D-01, -1.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.336793 10 S s 6 -0.288714 1 C s
265 -0.180684 10 S s 267 0.159455 10 S s
122 -0.154326 5 C s 64 0.137730 3 C s
36 0.112442 2 O px 264 -0.111167 10 S s
2 0.103533 1 C s 10 -0.102582 1 C s
Vector 20 Occ=2.000000D+00 E=-5.654825D-01
MO Center= 2.8D-01, -2.1D-01, 1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.301293 7 C s 122 -0.225966 5 C s
209 0.191876 8 C s 93 -0.175907 4 C s
184 0.165836 7 C s 238 -0.139870 9 O s
242 -0.130337 9 O s 266 -0.125667 10 S s
176 -0.113723 7 C s 97 -0.105700 4 C s
Vector 21 Occ=2.000000D+00 E=-5.185158D-01
MO Center= -5.4D-01, 5.8D-01, -2.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.267460 1 C s 266 0.231696 10 S s
64 0.175536 3 C s 151 -0.174073 6 C s
35 -0.172735 2 O s 122 -0.141859 5 C s
39 -0.131409 2 O s 93 0.124660 4 C s
265 -0.122282 10 S s 209 0.111962 8 C s
Vector 22 Occ=2.000000D+00 E=-4.491451D-01
MO Center= 1.4D-02, 3.4D-01, 2.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.223779 4 C s 180 0.197218 7 C s
64 -0.156799 3 C s 209 -0.147235 8 C s
211 -0.129995 8 C py 122 -0.111148 5 C s
66 0.106798 3 C py 97 0.104199 4 C s
330 0.103973 14 H s 124 0.090693 5 C py
Vector 23 Occ=2.000000D+00 E=-4.197006D-01
MO Center= -2.5D-01, 2.8D-01, -9.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.223161 6 C s 209 -0.200477 8 C s
266 -0.128890 10 S s 122 -0.126754 5 C s
64 0.122046 3 C s 6 0.114425 1 C s
181 0.114335 7 C px 238 0.106852 9 O s
36 0.101658 2 O px 213 -0.099808 8 C s
Vector 24 Occ=2.000000D+00 E=-3.683678D-01
MO Center= -4.0D-01, 8.5D-01, -2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.131936 2 O px 340 0.127368 15 H s
37 -0.126446 2 O py 41 -0.106664 2 O py
122 0.106002 5 C s 184 0.102614 7 C s
65 -0.099283 3 C px 40 0.098524 2 O px
123 0.096937 5 C px 339 0.096854 15 H s
Vector 25 Occ=2.000000D+00 E=-3.382641D-01
MO Center= -4.7D-01, 6.3D-01, -2.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.122832 2 O py 8 0.117666 1 C py
181 -0.113756 7 C px 211 -0.113733 8 C py
124 -0.111331 5 C py 152 0.107714 6 C px
300 0.106952 11 H s 41 0.103291 2 O py
94 -0.103472 4 C px 159 0.099942 6 C s
Vector 26 Occ=2.000000D+00 E=-3.205975D-01
MO Center= 7.2D-01, -2.8D-01, 5.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 0.207183 10 S py 283 -0.147166 10 S pz
360 -0.142591 17 H s 153 -0.129707 6 C py
95 0.123524 4 C py 279 0.116208 10 S py
213 0.111851 8 C s 330 0.103489 14 H s
36 -0.095232 2 O px 122 -0.094992 5 C s
Vector 27 Occ=2.000000D+00 E=-3.156490D-01
MO Center= -2.1D+00, 1.7D+00, -1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.221818 1 C pz 38 0.177678 2 O pz
5 0.156365 1 C pz 42 0.153720 2 O pz
320 -0.143574 13 H s 310 0.141980 12 H s
13 0.130436 1 C pz 36 -0.124776 2 O px
34 0.121513 2 O pz 319 -0.109915 13 H s
Vector 28 Occ=2.000000D+00 E=-2.852769D-01
MO Center= -9.4D-01, 9.0D-01, -5.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191758 1 C py 300 0.162508 11 H s
4 0.136436 1 C py 299 0.123990 11 H s
12 0.115970 1 C py 211 0.112516 8 C py
301 0.097755 11 H s 181 0.094818 7 C px
281 -0.094734 10 S px 266 -0.093532 10 S s
Vector 29 Occ=2.000000D+00 E=-2.770092D-01
MO Center= 7.5D-02, 1.9D-01, 5.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.180158 7 C py 95 0.166329 4 C py
64 -0.150070 3 C s 209 0.150474 8 C s
350 -0.138956 16 H s 330 0.134660 14 H s
178 0.126873 7 C py 186 0.123257 7 C py
91 0.117188 4 C py 349 -0.117247 16 H s
Vector 30 Occ=2.000000D+00 E=-2.584416D-01
MO Center= 8.3D-01, -5.1D-02, 5.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.165331 10 S px 266 0.162319 10 S s
267 0.161554 10 S s 283 -0.144428 10 S pz
360 -0.133667 17 H s 94 0.132868 4 C px
125 -0.123985 5 C pz 95 -0.110367 4 C py
124 0.098608 5 C py 90 0.094261 4 C px
Vector 31 Occ=2.000000D+00 E=-2.447398D-01
MO Center= -2.4D-01, -5.0D-01, -1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.188245 9 O s 239 -0.158619 9 O px
238 0.156175 9 O s 210 0.150496 8 C px
182 0.137559 7 C py 123 0.122040 5 C px
241 -0.120860 9 O pz 243 -0.119385 9 O px
281 0.117243 10 S px 235 -0.113074 9 O px
Vector 32 Occ=2.000000D+00 E=-2.301709D-01
MO Center= -4.4D-01, 2.9D-01, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.148209 8 C pz 96 0.119469 4 C pz
9 -0.118245 1 C pz 67 0.116167 3 C pz
65 -0.101263 3 C px 208 0.097649 8 C pz
360 -0.097279 17 H s 38 0.088082 2 O pz
266 0.087174 10 S s 5 -0.085294 1 C pz
Vector 33 Occ=2.000000D+00 E=-2.106666D-01
MO Center= -3.9D-01, 4.9D-01, -2.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.281303 3 C s 217 -0.198127 8 C s
281 0.175386 10 S px 37 -0.158230 2 O py
153 0.143956 6 C py 41 -0.142745 2 O py
8 0.122627 1 C py 188 -0.122422 7 C s
124 -0.118864 5 C py 101 0.117993 4 C s
Vector 34 Occ=2.000000D+00 E=-2.017832D-01
MO Center= 3.7D-01, -7.1D-01, 1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.247472 10 S px 159 -0.162593 6 C s
278 0.137533 10 S px 210 -0.136427 8 C px
282 -0.134718 10 S py 239 0.129180 9 O px
217 0.124154 8 C s 284 0.124222 10 S px
242 -0.117313 9 O s 154 -0.113987 6 C pz
Vector 35 Occ=2.000000D+00 E=-1.902018D-01
MO Center= -9.6D-01, 9.1D-01, -5.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.279886 3 C s 217 0.275949 8 C s
37 0.256364 2 O py 41 0.231299 2 O py
33 0.177220 2 O py 159 -0.159387 6 C s
188 0.154510 7 C s 39 0.153105 2 O s
211 0.134199 8 C py 66 -0.130615 3 C py
Vector 36 Occ=2.000000D+00 E=-1.779418D-01
MO Center= -1.0D+00, 7.5D-01, -6.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.244553 2 O pz 42 0.229668 2 O pz
34 0.168056 2 O pz 241 -0.126670 9 O pz
159 -0.117672 6 C s 36 -0.111664 2 O px
245 -0.110939 9 O pz 320 0.107199 13 H s
281 -0.105124 10 S px 40 -0.103800 2 O px
Vector 37 Occ=2.000000D+00 E=-1.632047D-01
MO Center= 1.4D-01, -4.9D-01, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.176967 9 O pz 245 0.161574 9 O pz
159 -0.157412 6 C s 212 0.144220 8 C pz
283 -0.139273 10 S pz 125 -0.132932 5 C pz
239 -0.127743 9 O px 237 0.121652 9 O pz
154 -0.113194 6 C pz 243 -0.110350 9 O px
Vector 38 Occ=2.000000D+00 E=-1.216506D-01
MO Center= 1.5D+00, -9.3D-01, 9.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.516305 6 C s 283 0.381162 10 S pz
101 -0.274928 4 C s 132 0.266838 5 C py
282 0.255023 10 S py 286 0.247255 10 S pz
217 -0.239433 8 C s 102 -0.191823 4 C px
280 0.188796 10 S pz 285 0.180409 10 S py
Vector 39 Occ=2.000000D+00 E=-7.616061D-02
MO Center= 4.4D-01, -1.7D-01, 2.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.356642 6 C s 217 -0.219413 8 C s
102 -0.209247 4 C px 101 -0.205899 4 C s
132 0.190730 5 C py 283 0.191128 10 S pz
96 0.163732 4 C pz 183 -0.162900 7 C pz
274 0.158795 10 S s 154 -0.152046 6 C pz
Vector 40 Occ=2.000000D+00 E=-6.093236D-02
MO Center= -1.6D+00, -5.3D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -0.439636 8 C s 72 0.431921 3 C s
240 -0.363758 9 O py 244 -0.363592 9 O py
159 0.333425 6 C s 188 -0.257812 7 C s
236 -0.254919 9 O py 219 -0.164188 8 C py
215 0.159040 8 C py 248 -0.116508 9 O py
Vector 41 Occ=2.000000D+00 E=-2.074798D-02
MO Center= -4.8D-01, 1.6D-02, -3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 0.252047 10 S s 241 -0.210639 9 O pz
160 -0.205124 6 C px 245 -0.204071 9 O pz
73 -0.174112 3 C px 161 0.170513 6 C py
125 -0.151567 5 C pz 67 0.148112 3 C pz
187 0.148433 7 C pz 129 -0.147047 5 C pz
Vector 42 Occ=0.000000D+00 E= 9.445114D-02
MO Center= 5.3D-01, -4.1D-01, 1.1D+00, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.510849 6 C s 274 5.446076 10 S s
217 -4.888121 8 C s 14 3.937671 1 C s
74 -3.283662 3 C py 161 2.973063 6 C py
160 -2.826470 6 C px 342 -2.569407 15 H s
103 2.546505 4 C py 188 -2.193959 7 C s
Vector 43 Occ=0.000000D+00 E= 9.727416D-02
MO Center= -1.8D+00, 1.3D+00, -5.8D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.347892 1 C s 302 -2.980875 11 H s
274 -2.655500 10 S s 72 -2.478104 3 C s
217 1.738144 8 C s 362 1.622956 17 H s
332 -1.314681 14 H s 103 1.267736 4 C py
188 1.266697 7 C s 219 1.039924 8 C py
Vector 44 Occ=0.000000D+00 E= 1.076638D-01
MO Center= 1.5D+00, 1.8D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.237715 3 C s 217 -6.473933 8 C s
159 5.919340 6 C s 342 -4.397245 15 H s
332 -3.759064 14 H s 103 3.375639 4 C py
131 3.263905 5 C px 188 -3.109701 7 C s
160 -2.668619 6 C px 74 -2.609964 3 C py
Vector 45 Occ=0.000000D+00 E= 1.230052D-01
MO Center= 2.3D+00, -2.2D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 3.195051 10 S s 342 -2.514754 15 H s
275 -1.703830 10 S px 131 1.629063 5 C px
188 -1.607738 7 C s 276 1.555977 10 S py
217 -1.472336 8 C s 132 1.359079 5 C py
352 1.354805 16 H s 133 1.259498 5 C pz
Vector 46 Occ=0.000000D+00 E= 1.281679D-01
MO Center= -9.6D-01, 1.8D+00, -3.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.802454 1 C s 342 -4.477645 15 H s
332 4.187382 14 H s 274 -3.887896 10 S s
302 3.549886 11 H s 159 3.395737 6 C s
73 3.029719 3 C px 16 -2.894937 1 C py
312 -2.855858 12 H s 131 2.531508 5 C px
Vector 47 Occ=0.000000D+00 E= 1.318355D-01
MO Center= 3.0D-01, -1.1D+00, -2.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.280866 6 C s 352 -6.064384 16 H s
190 -5.426652 7 C py 103 4.530608 4 C py
274 4.464989 10 S s 161 4.380009 6 C py
332 -3.891459 14 H s 342 3.628520 15 H s
217 -3.396595 8 C s 131 -3.116938 5 C px
Vector 48 Occ=0.000000D+00 E= 1.377699D-01
MO Center= -1.5D+00, 8.0D-01, 6.8D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.789382 6 C s 274 -4.362153 10 S s
302 -4.050255 11 H s 312 4.025042 12 H s
332 3.482461 14 H s 16 2.535743 1 C py
160 2.222476 6 C px 103 -2.174334 4 C py
352 -2.174704 16 H s 14 -2.134939 1 C s
Vector 49 Occ=0.000000D+00 E= 1.422925D-01
MO Center= -2.2D+00, 9.6D-01, -2.4D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 4.718090 13 H s 159 2.366287 6 C s
312 -2.143957 12 H s 274 -2.092848 10 S s
302 -1.916276 11 H s 72 1.726626 3 C s
14 -1.660768 1 C s 332 1.654676 14 H s
217 -1.401081 8 C s 16 1.267581 1 C py
Vector 50 Occ=0.000000D+00 E= 1.503373D-01
MO Center= 1.6D+00, -6.2D-01, 9.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.787916 5 C px 342 -1.460287 15 H s
275 1.174331 10 S px 332 1.125525 14 H s
322 1.099914 13 H s 160 -1.063552 6 C px
102 -0.772649 4 C px 72 0.754395 3 C s
103 -0.693558 4 C py 302 -0.668288 11 H s
Vector 51 Occ=0.000000D+00 E= 1.545138D-01
MO Center= 7.3D-01, -1.3D+00, 3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.843600 6 C s 352 -6.446000 16 H s
274 5.275946 10 S s 190 -4.693350 7 C py
161 4.413449 6 C py 132 4.391282 5 C py
101 -4.229292 4 C s 130 4.241950 5 C s
102 -3.717413 4 C px 160 -3.476581 6 C px
Vector 52 Occ=0.000000D+00 E= 1.605897D-01
MO Center= -9.9D-01, 1.3D+00, -4.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.074397 3 C s 217 -4.919904 8 C s
14 -2.755616 1 C s 188 -2.765063 7 C s
101 2.550445 4 C s 332 2.475460 14 H s
73 -2.086666 3 C px 15 -2.035246 1 C px
131 1.985371 5 C px 130 -1.952267 5 C s
Vector 53 Occ=0.000000D+00 E= 1.709928D-01
MO Center= 8.2D-01, -5.4D-01, 4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.026305 10 S s 161 5.538939 6 C py
160 -5.478798 6 C px 217 -4.418611 8 C s
162 -3.501389 6 C pz 342 -3.333210 15 H s
188 -2.698469 7 C s 133 2.156690 5 C pz
190 -2.008623 7 C py 72 1.834478 3 C s
Vector 54 Occ=0.000000D+00 E= 1.803295D-01
MO Center= 1.9D+00, -1.1D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.424739 8 C s 342 6.450191 15 H s
160 4.830792 6 C px 274 -4.803796 10 S s
159 -4.735668 6 C s 188 4.452269 7 C s
72 -4.389354 3 C s 131 -4.020843 5 C px
332 -3.840853 14 H s 132 -3.363502 5 C py
Vector 55 Occ=0.000000D+00 E= 1.904492D-01
MO Center= 6.1D-01, -1.9D-01, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 8.043027 3 C py 217 7.988286 8 C s
159 -6.766554 6 C s 14 -5.566496 1 C s
103 -5.078791 4 C py 73 -4.003593 3 C px
131 -3.882654 5 C px 188 3.739804 7 C s
72 -3.482053 3 C s 160 3.361066 6 C px
Vector 56 Occ=0.000000D+00 E= 1.915244D-01
MO Center= -1.4D-01, 5.4D-01, 4.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 15.130296 10 S s 161 7.095663 6 C py
160 -5.511607 6 C px 72 -3.711958 3 C s
275 -3.356805 10 S px 101 -3.067221 4 C s
322 2.969661 13 H s 312 -2.877552 12 H s
162 -2.614058 6 C pz 102 -2.446248 4 C px
Vector 57 Occ=0.000000D+00 E= 2.016846D-01
MO Center= -4.3D-01, 2.1D-01, -3.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 17.527599 10 S s 159 -10.645829 6 C s
161 6.981048 6 C py 160 -5.711498 6 C px
162 -4.224207 6 C pz 275 -4.120670 10 S px
362 -3.999538 17 H s 74 3.599070 3 C py
322 -3.520115 13 H s 312 3.422150 12 H s
Vector 58 Occ=0.000000D+00 E= 2.075958D-01
MO Center= 1.1D+00, -7.2D-01, 9.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 18.126370 10 S s 217 -10.393766 8 C s
160 -8.959990 6 C px 161 7.637545 6 C py
188 -7.054382 7 C s 72 6.372995 3 C s
162 -5.251134 6 C pz 275 -4.957544 10 S px
362 -4.098818 17 H s 74 -3.133280 3 C py
Vector 59 Occ=0.000000D+00 E= 2.128367D-01
MO Center= -7.3D-01, 2.2D-01, -2.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.285707 8 C s 72 -8.907351 3 C s
188 6.167468 7 C s 219 5.387737 8 C py
74 4.317427 3 C py 302 -4.014015 11 H s
159 -3.894021 6 C s 130 3.560911 5 C s
274 -3.545231 10 S s 332 -2.713796 14 H s
Vector 60 Occ=0.000000D+00 E= 2.166351D-01
MO Center= 6.4D-01, 1.4D+00, 6.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.449236 6 C s 217 -27.393755 8 C s
72 22.339256 3 C s 74 -13.936078 3 C py
188 -12.560809 7 C s 103 9.438832 4 C py
160 -8.293080 6 C px 219 -6.568403 8 C py
342 -6.485527 15 H s 14 6.166129 1 C s
Vector 61 Occ=0.000000D+00 E= 2.189706D-01
MO Center= -3.4D-01, -2.0D-01, 4.8D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.965282 8 C s 159 -12.611902 6 C s
72 -9.830040 3 C s 274 -9.247935 10 S s
188 9.040871 7 C s 160 7.169415 6 C px
74 6.679692 3 C py 14 5.722615 1 C s
161 -5.417473 6 C py 219 5.165313 8 C py
Vector 62 Occ=0.000000D+00 E= 2.229680D-01
MO Center= 7.1D-01, 1.4D-03, -3.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.023709 6 C s 217 -14.114419 8 C s
274 12.607423 10 S s 14 11.982035 1 C s
101 -11.812307 4 C s 132 10.377697 5 C py
74 -10.278721 3 C py 102 -9.929382 4 C px
161 8.193491 6 C py 188 -6.886180 7 C s
Vector 63 Occ=0.000000D+00 E= 2.293341D-01
MO Center= -8.7D-01, -3.5D-02, -5.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.685640 1 C s 217 6.703072 8 C s
159 -5.678401 6 C s 72 -5.173564 3 C s
103 -4.451994 4 C py 322 -3.892975 13 H s
332 3.574048 14 H s 246 -3.488203 9 O s
218 -3.294558 8 C px 188 3.210239 7 C s
Vector 64 Occ=0.000000D+00 E= 2.363212D-01
MO Center= 8.0D-02, 4.2D-01, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.795297 6 C s 217 -14.897319 8 C s
74 -7.980749 3 C py 72 5.992890 3 C s
188 -5.993855 7 C s 132 5.878818 5 C py
101 -5.445244 4 C s 131 -4.758655 5 C px
73 -3.929435 3 C px 191 -3.717458 7 C pz
Vector 65 Occ=0.000000D+00 E= 2.412184D-01
MO Center= -2.9D-01, -6.7D-01, 4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.156545 6 C s 74 -8.510265 3 C py
217 -8.351361 8 C s 190 -7.966526 7 C py
352 -7.801597 16 H s 274 5.421528 10 S s
101 -4.770533 4 C s 132 3.987384 5 C py
189 -3.468182 7 C px 104 -3.369258 4 C pz
Vector 66 Occ=0.000000D+00 E= 2.478305D-01
MO Center= 4.0D-01, 9.1D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.824822 6 C s 131 -6.095102 5 C px
103 5.995732 4 C py 101 -5.952274 4 C s
14 -5.786054 1 C s 217 -4.926519 8 C s
104 -4.436526 4 C pz 132 4.251892 5 C py
332 -4.220670 14 H s 73 -4.176813 3 C px
Vector 67 Occ=0.000000D+00 E= 2.498671D-01
MO Center= -4.5D-01, 1.1D+00, 2.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 15.142134 10 S s 14 -12.222796 1 C s
72 10.560913 3 C s 217 -9.557883 8 C s
160 -9.318751 6 C px 161 9.283920 6 C py
73 -8.455708 3 C px 103 6.536428 4 C py
342 6.423553 15 H s 188 -6.047625 7 C s
Vector 68 Occ=0.000000D+00 E= 2.554206D-01
MO Center= 2.1D-01, -1.9D-01, -7.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.861177 6 C s 101 -9.137566 4 C s
72 -9.077786 3 C s 132 8.981162 5 C py
160 7.691766 6 C px 274 -7.554235 10 S s
190 7.408400 7 C py 352 6.614202 16 H s
162 5.689094 6 C pz 161 -5.394293 6 C py
Vector 69 Occ=0.000000D+00 E= 2.613166D-01
MO Center= -8.1D-01, 7.3D-01, -2.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.526921 3 C s 14 -7.457811 1 C s
16 6.261125 1 C py 302 -6.212462 11 H s
103 -5.773960 4 C py 332 5.695214 14 H s
352 -5.353271 16 H s 131 5.314242 5 C px
101 5.125680 4 C s 217 -4.935562 8 C s
Vector 70 Occ=0.000000D+00 E= 2.679251D-01
MO Center= 2.1D-01, 5.3D-01, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 49.296298 3 C s 159 -42.291167 6 C s
101 36.024402 4 C s 130 -27.843904 5 C s
132 -27.378129 5 C py 102 25.157390 4 C px
188 -14.313534 7 C s 104 14.106791 4 C pz
131 11.828503 5 C px 160 -11.620686 6 C px
Vector 71 Occ=0.000000D+00 E= 2.723259D-01
MO Center= 2.6D-01, -4.9D-01, 5.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.930645 3 C s 217 -18.330148 8 C s
274 12.453390 10 S s 188 -11.854483 7 C s
101 7.556291 4 C s 130 -7.014815 5 C s
190 -6.343938 7 C py 161 6.281831 6 C py
162 -6.077955 6 C pz 160 -5.747932 6 C px
Vector 72 Occ=0.000000D+00 E= 2.776186D-01
MO Center= -6.5D-01, 1.1D+00, -2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.707069 6 C s 217 -27.362379 8 C s
132 15.437600 5 C py 72 12.135399 3 C s
101 -11.943849 4 C s 188 -11.479143 7 C s
102 -11.181059 4 C px 73 -8.475952 3 C px
274 8.365550 10 S s 104 -7.928061 4 C pz
Vector 73 Occ=0.000000D+00 E= 2.794825D-01
MO Center= 1.2D-01, -7.0D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.881267 3 C s 217 -7.364980 8 C s
160 -6.917395 6 C px 274 4.637456 10 S s
188 -4.478015 7 C s 190 -4.046759 7 C py
352 -3.907674 16 H s 101 3.561941 4 C s
322 -3.149081 13 H s 161 2.889949 6 C py
Vector 74 Occ=0.000000D+00 E= 2.864425D-01
MO Center= -1.2D-01, 2.4D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.248773 3 C s 217 -12.561491 8 C s
188 -8.600039 7 C s 130 -7.195998 5 C s
75 -6.751735 3 C pz 274 6.594571 10 S s
104 6.414637 4 C pz 219 -5.787386 8 C py
190 4.500084 7 C py 160 -4.366013 6 C px
Vector 75 Occ=0.000000D+00 E= 2.900376D-01
MO Center= -1.1D+00, 7.9D-01, -5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.426866 3 C s 217 -18.954590 8 C s
188 -10.954068 7 C s 130 -9.035499 5 C s
101 8.024081 4 C s 132 -7.695679 5 C py
74 -7.227803 3 C py 219 -6.818282 8 C py
159 6.172819 6 C s 102 4.814949 4 C px
Vector 76 Occ=0.000000D+00 E= 2.975231D-01
MO Center= 1.0D-01, 4.9D-01, -4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.891664 6 C s 72 -15.037744 3 C s
101 -10.937774 4 C s 103 9.881858 4 C py
130 9.394772 5 C s 74 -7.334118 3 C py
219 7.294749 8 C py 160 6.977495 6 C px
274 -6.582558 10 S s 102 -6.037931 4 C px
Vector 77 Occ=0.000000D+00 E= 3.030279D-01
MO Center= -1.1D+00, 3.8D-01, -4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 6.776165 8 C pz 162 6.335600 6 C pz
191 -6.174300 7 C pz 75 -6.012312 3 C pz
274 -4.917615 10 S s 104 4.806825 4 C pz
322 4.803104 13 H s 73 4.460158 3 C px
132 -3.796163 5 C py 133 -3.759491 5 C pz
Vector 78 Occ=0.000000D+00 E= 3.142752D-01
MO Center= -8.5D-01, 8.0D-02, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.830937 3 C s 217 -5.517096 8 C s
274 4.611263 10 S s 220 -4.545534 8 C pz
188 -4.008260 7 C s 219 -3.258103 8 C py
130 -3.040101 5 C s 191 2.950957 7 C pz
160 -2.300682 6 C px 101 2.172292 4 C s
Vector 79 Occ=0.000000D+00 E= 3.182256D-01
MO Center= 7.5D-02, -1.9D-01, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 57.131199 3 C s 101 31.349867 4 C s
217 -29.002031 8 C s 130 -23.574339 5 C s
132 -20.944777 5 C py 188 -18.384472 7 C s
219 -17.171084 8 C py 274 -17.115344 10 S s
102 14.918120 4 C px 161 -12.854756 6 C py
Vector 80 Occ=0.000000D+00 E= 3.344659D-01
MO Center= -1.4D-01, 3.6D-01, -3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 39.962721 6 C s 217 -21.033536 8 C s
274 -14.842426 10 S s 132 13.635085 5 C py
101 -12.592008 4 C s 102 -11.737716 4 C px
74 -11.652256 3 C py 104 -9.006210 4 C pz
160 8.687500 6 C px 188 -7.352150 7 C s
Vector 81 Occ=0.000000D+00 E= 3.433230D-01
MO Center= -8.2D-01, 6.0D-01, -5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 40.251301 8 C s 72 -31.679605 3 C s
159 -28.023936 6 C s 188 20.789311 7 C s
74 18.818802 3 C py 130 9.770401 5 C s
219 9.771687 8 C py 160 7.588979 6 C px
14 -6.998562 1 C s 131 -5.247334 5 C px
Vector 82 Occ=0.000000D+00 E= 3.498472D-01
MO Center= -1.2D+00, 5.3D-01, -5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.636256 6 C s 101 -21.419930 4 C s
102 -18.915136 4 C px 130 18.827846 5 C s
132 18.645801 5 C py 72 -17.449415 3 C s
161 11.993110 6 C py 218 -11.221732 8 C px
104 -10.802390 4 C pz 74 -7.544743 3 C py
Vector 83 Occ=0.000000D+00 E= 3.555104D-01
MO Center= -1.6D-01, 1.0D+00, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 53.439198 6 C s 217 -43.940479 8 C s
74 -32.280497 3 C py 102 -25.057181 4 C px
274 24.750110 10 S s 101 -23.785289 4 C s
132 22.006478 5 C py 161 21.228686 6 C py
103 19.976679 4 C py 188 -19.947224 7 C s
Vector 84 Occ=0.000000D+00 E= 3.633561D-01
MO Center= 4.1D-01, 6.3D-02, 5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 31.265453 10 S s 72 23.622893 3 C s
160 -22.598144 6 C px 217 -19.360402 8 C s
188 -15.869940 7 C s 162 -14.685799 6 C pz
161 14.604893 6 C py 159 -14.085139 6 C s
130 -11.362443 5 C s 73 -10.004902 3 C px
Vector 85 Occ=0.000000D+00 E= 3.852463D-01
MO Center= -5.8D-01, 1.0D+00, -4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.186981 3 C s 217 -28.547770 8 C s
159 16.279345 6 C s 188 -15.082400 7 C s
73 -11.579843 3 C px 160 -11.098896 6 C px
274 8.109407 10 S s 74 -8.044827 3 C py
161 7.592626 6 C py 162 -7.433594 6 C pz
Vector 86 Occ=0.000000D+00 E= 3.884432D-01
MO Center= 8.3D-01, -6.2D-02, 4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.490443 6 C s 217 -14.302701 8 C s
14 -11.358338 1 C s 72 9.466018 3 C s
103 8.181981 4 C py 102 -6.001769 4 C px
74 -5.451279 3 C py 73 -5.006008 3 C px
132 4.972726 5 C py 130 4.863531 5 C s
Vector 87 Occ=0.000000D+00 E= 4.006983D-01
MO Center= -7.3D-01, 3.3D-01, -4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.039505 1 C s 72 -15.027011 3 C s
159 14.429099 6 C s 132 10.944874 5 C py
101 -10.670305 4 C s 73 10.550872 3 C px
274 -8.958020 10 S s 102 -8.794026 4 C px
74 -8.041436 3 C py 160 7.482130 6 C px
Vector 88 Occ=0.000000D+00 E= 4.042272D-01
MO Center= -2.2D-01, 4.5D-01, -6.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.449999 8 C s 274 -22.423185 10 S s
159 -19.523462 6 C s 160 14.425757 6 C px
161 -12.422405 6 C py 188 12.190952 7 C s
72 -12.025265 3 C s 132 -10.515042 5 C py
162 9.155805 6 C pz 102 8.525697 4 C px
Vector 89 Occ=0.000000D+00 E= 4.072161D-01
MO Center= -6.2D-01, 7.8D-01, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 13.514782 10 S s 161 9.321514 6 C py
160 -8.479215 6 C px 217 -5.834683 8 C s
190 -4.847408 7 C py 101 -4.589835 4 C s
162 -4.049506 6 C pz 73 -3.673152 3 C px
130 3.372817 5 C s 132 3.205021 5 C py
Vector 90 Occ=0.000000D+00 E= 4.151467D-01
MO Center= -8.3D-02, -2.4D-01, -7.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.070465 3 C s 101 15.774797 4 C s
217 -15.559853 8 C s 130 -12.767328 5 C s
188 -12.387266 7 C s 14 -10.777699 1 C s
131 10.376815 5 C px 219 -10.325694 8 C py
132 -9.433787 5 C py 160 -9.391947 6 C px
Vector 91 Occ=0.000000D+00 E= 4.182819D-01
MO Center= 1.3D-01, 7.2D-01, 3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.889360 6 C s 217 -22.719116 8 C s
132 13.557039 5 C py 74 -12.721911 3 C py
72 11.416938 3 C s 102 -11.146885 4 C px
188 -10.204913 7 C s 332 7.745313 14 H s
101 -7.400116 4 C s 104 -7.219964 4 C pz
Vector 92 Occ=0.000000D+00 E= 4.325715D-01
MO Center= 8.2D-01, 7.3D-01, 3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.934450 3 C s 217 -17.823090 8 C s
188 -10.430927 7 C s 159 8.781647 6 C s
103 8.112642 4 C py 274 7.790747 10 S s
74 -6.868415 3 C py 130 -6.442131 5 C s
73 -6.314321 3 C px 332 -5.513876 14 H s
Vector 93 Occ=0.000000D+00 E= 4.369230D-01
MO Center= 1.3D+00, -5.9D-01, 9.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.680105 10 S s 72 9.385053 3 C s
217 -9.333939 8 C s 160 -9.281142 6 C px
161 7.926100 6 C py 73 -6.848032 3 C px
103 5.648434 4 C py 75 -5.138188 3 C pz
188 -4.942343 7 C s 97 4.752614 4 C s
Vector 94 Occ=0.000000D+00 E= 4.400569D-01
MO Center= 9.4D-01, -3.7D-01, 5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -16.950834 6 C s 72 16.677620 3 C s
101 15.331193 4 C s 102 12.413298 4 C px
132 -11.651409 5 C py 130 -10.514954 5 C s
274 -10.508759 10 S s 161 -8.543959 6 C py
104 7.293157 4 C pz 103 -6.492905 4 C py
Vector 95 Occ=0.000000D+00 E= 4.594579D-01
MO Center= -1.7D+00, -9.7D-02, -1.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.805503 3 C s 217 -19.422656 8 C s
14 14.482242 1 C s 188 -13.346054 7 C s
130 -11.310200 5 C s 101 11.029706 4 C s
160 -10.597376 6 C px 274 9.484513 10 S s
132 -9.031050 5 C py 219 -8.646523 8 C py
Vector 96 Occ=0.000000D+00 E= 4.639908D-01
MO Center= 6.7D-01, -5.9D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.004227 3 C s 101 17.742966 4 C s
130 -16.169919 5 C s 217 -14.664797 8 C s
188 -12.239916 7 C s 132 -11.870583 5 C py
159 -11.716588 6 C s 102 11.458782 4 C px
219 -10.107145 8 C py 104 7.763214 4 C pz
Vector 97 Occ=0.000000D+00 E= 4.650473D-01
MO Center= -1.6D+00, 2.4D-01, -6.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.604500 6 C s 217 -6.422657 8 C s
73 -5.526049 3 C px 72 5.218766 3 C s
220 -4.147090 8 C pz 103 3.867990 4 C py
14 -3.130912 1 C s 43 -3.014147 2 O s
161 2.913852 6 C py 188 -2.540663 7 C s
Vector 98 Occ=0.000000D+00 E= 4.791608D-01
MO Center= -5.3D-01, -5.1D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.477152 6 C s 217 -20.453583 8 C s
161 13.973945 6 C py 103 13.510295 4 C py
190 -11.520492 7 C py 74 -10.930287 3 C py
274 8.888704 10 S s 352 -8.338468 16 H s
72 7.870563 3 C s 188 -7.237956 7 C s
Vector 99 Occ=0.000000D+00 E= 4.830128D-01
MO Center= -4.2D-01, 6.1D-02, -4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.585582 3 C s 101 12.259099 4 C s
43 -8.031632 2 O s 130 -5.779089 5 C s
132 -5.548335 5 C py 190 -5.504385 7 C py
102 5.026082 4 C px 217 -5.034149 8 C s
10 4.624451 1 C s 74 -4.477417 3 C py
Vector 100 Occ=0.000000D+00 E= 4.853648D-01
MO Center= -1.3D-01, -4.6D-01, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.601084 3 C s 217 -19.894251 8 C s
159 13.514012 6 C s 274 -10.929764 10 S s
188 -10.685392 7 C s 74 -10.240148 3 C py
101 9.449948 4 C s 131 6.426612 5 C px
130 -6.046404 5 C s 246 5.053988 9 O s
Vector 101 Occ=0.000000D+00 E= 4.930741D-01
MO Center= -5.4D-02, 2.9D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -18.436387 8 C s 159 17.642815 6 C s
43 -10.192825 2 O s 188 -9.878077 7 C s
72 8.732584 3 C s 160 -8.200299 6 C px
274 7.489421 10 S s 132 6.955308 5 C py
101 -5.576076 4 C s 219 -5.276265 8 C py
Vector 102 Occ=0.000000D+00 E= 5.156765D-01
MO Center= -1.8D+00, 6.5D-01, -1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 49.896618 3 C s 217 -32.825377 8 C s
188 -21.114527 7 C s 101 19.920603 4 C s
130 -16.670894 5 C s 219 -14.814947 8 C py
160 -12.881004 6 C px 132 -10.412618 5 C py
102 9.438780 4 C px 131 9.297441 5 C px
Vector 103 Occ=0.000000D+00 E= 5.251576D-01
MO Center= 4.2D-01, 9.1D-02, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.690276 3 C s 217 -7.136557 8 C s
131 4.569223 5 C px 159 4.479142 6 C s
188 -4.282122 7 C s 219 -3.701347 8 C py
133 3.582158 5 C pz 160 -3.569327 6 C px
342 -3.423764 15 H s 220 -3.155738 8 C pz
Vector 104 Occ=0.000000D+00 E= 5.328078D-01
MO Center= 7.8D-01, -7.4D-01, 8.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -23.715114 8 C s 72 23.195091 3 C s
159 15.106579 6 C s 188 -12.598755 7 C s
74 -8.076525 3 C py 219 -6.507693 8 C py
130 -6.373621 5 C s 190 -5.972067 7 C py
101 5.135085 4 C s 352 -4.153997 16 H s
Vector 105 Occ=0.000000D+00 E= 5.456815D-01
MO Center= 5.0D-01, -7.5D-01, 1.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.867638 3 C s 217 -12.743621 8 C s
188 -8.419668 7 C s 219 -6.800088 8 C py
103 -6.617252 4 C py 130 -5.443934 5 C s
101 5.084901 4 C s 274 4.503811 10 S s
160 -3.968710 6 C px 332 3.493906 14 H s
Vector 106 Occ=0.000000D+00 E= 5.517507D-01
MO Center= 1.4D+00, -1.3D+00, 9.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.083431 3 C s 217 -19.305308 8 C s
159 15.478500 6 C s 74 -11.493630 3 C py
188 -9.739096 7 C s 274 -7.189290 10 S s
101 5.892940 4 C s 14 5.287971 1 C s
131 5.294996 5 C px 219 -4.890850 8 C py
Vector 107 Occ=0.000000D+00 E= 5.726334D-01
MO Center= -1.8D+00, 1.3D+00, -8.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.539973 5 C s 75 4.167130 3 C pz
220 -3.461997 8 C pz 159 2.705533 6 C s
191 2.431815 7 C pz 72 -2.159816 3 C s
14 2.058938 1 C s 74 -1.919154 3 C py
15 1.806879 1 C px 104 -1.778864 4 C pz
Vector 108 Occ=0.000000D+00 E= 5.778609D-01
MO Center= 7.9D-01, -6.5D-01, 6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.085979 6 C s 217 -18.272501 8 C s
74 -10.574583 3 C py 72 9.161843 3 C s
188 -8.017162 7 C s 14 5.807839 1 C s
102 -5.423245 4 C px 73 4.854748 3 C px
155 -4.653846 6 C s 132 4.442377 5 C py
Vector 109 Occ=0.000000D+00 E= 5.818982D-01
MO Center= 3.5D-01, -4.5D-01, 2.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.513346 6 C s 217 -11.599071 8 C s
184 -6.607512 7 C s 72 6.261672 3 C s
188 -5.401460 7 C s 74 -5.022482 3 C py
102 -4.999316 4 C px 126 4.990448 5 C s
160 -4.550705 6 C px 132 4.227517 5 C py
Vector 110 Occ=0.000000D+00 E= 5.875174D-01
MO Center= 2.6D-01, -4.7D-01, 1.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.590617 6 C s 217 -12.650236 8 C s
132 11.821833 5 C py 102 -11.344885 4 C px
74 -10.756521 3 C py 101 -9.123724 4 C s
104 -7.334934 4 C pz 130 6.651028 5 C s
184 5.217389 7 C s 14 4.980945 1 C s
Vector 111 Occ=0.000000D+00 E= 5.996162D-01
MO Center= 7.9D-02, 1.8D-01, 5.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -20.709756 6 C s 72 18.839264 3 C s
101 13.993199 4 C s 132 -13.512173 5 C py
102 10.861223 4 C px 130 -10.247149 5 C s
160 -10.110005 6 C px 274 8.080137 10 S s
126 -7.480051 5 C s 104 7.206307 4 C pz
Vector 112 Occ=0.000000D+00 E= 6.009669D-01
MO Center= 1.3D-01, 3.1D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.478382 3 C s 274 11.983526 10 S s
217 -10.739856 8 C s 160 -10.525454 6 C px
188 -8.076351 7 C s 101 7.664000 4 C s
130 -6.290490 5 C s 162 -6.217650 6 C pz
102 5.287478 4 C px 159 -5.292037 6 C s
Vector 113 Occ=0.000000D+00 E= 6.165448D-01
MO Center= 3.9D-01, -2.3D-02, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.371680 10 S s 161 9.527811 6 C py
72 -8.901961 3 C s 97 -8.108846 4 C s
160 -8.113812 6 C px 213 -7.261435 8 C s
159 -7.062949 6 C s 43 6.397421 2 O s
14 6.210267 1 C s 68 -4.755660 3 C s
Vector 114 Occ=0.000000D+00 E= 6.460065D-01
MO Center= -1.3D+00, 1.4D+00, -7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -12.935888 8 C s 72 12.157270 3 C s
188 -7.812743 7 C s 97 7.094327 4 C s
68 -6.334721 3 C s 130 -6.231029 5 C s
219 -5.435030 8 C py 213 -5.243581 8 C s
126 -4.924549 5 C s 103 -4.622258 4 C py
Vector 115 Occ=0.000000D+00 E= 6.612645D-01
MO Center= 8.4D-01, -3.2D-01, 5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 15.830648 10 S s 160 -13.775939 6 C px
161 13.036774 6 C py 217 -11.560870 8 C s
162 -8.287810 6 C pz 184 -7.717818 7 C s
73 -7.221045 3 C px 126 -6.955404 5 C s
97 6.809052 4 C s 72 6.722543 3 C s
Vector 116 Occ=0.000000D+00 E= 6.724090D-01
MO Center= -5.1D-02, 9.9D-01, 1.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.950894 1 C s 73 2.957699 3 C px
184 -2.806412 7 C s 217 -2.172044 8 C s
155 2.060172 6 C s 97 -1.880949 4 C s
188 -1.431740 7 C s 72 1.308667 3 C s
10 1.299635 1 C s 130 -1.248263 5 C s
Vector 117 Occ=0.000000D+00 E= 6.763676D-01
MO Center= -1.7D+00, 1.3D+00, -6.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.252401 6 C s 72 7.987687 3 C s
217 -7.286811 8 C s 274 -5.164419 10 S s
74 -5.104965 3 C py 10 4.627621 1 C s
188 -3.579231 7 C s 126 2.908433 5 C s
68 -2.716856 3 C s 161 -2.382794 6 C py
Vector 118 Occ=0.000000D+00 E= 6.836575D-01
MO Center= -1.7D+00, 9.6D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.609608 6 C s 155 5.793931 6 C s
10 5.437299 1 C s 74 -4.858716 3 C py
101 -4.757822 4 C s 132 4.179119 5 C py
102 -4.131058 4 C px 72 -3.937161 3 C s
217 -3.566485 8 C s 184 -3.449884 7 C s
Vector 119 Occ=0.000000D+00 E= 6.877045D-01
MO Center= 1.6D-02, 4.7D-02, 9.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.417921 3 C s 155 -6.208834 6 C s
68 6.158582 3 C s 97 -5.471368 4 C s
217 -5.282483 8 C s 126 4.603410 5 C s
160 -4.392357 6 C px 132 -3.042051 5 C py
188 -3.035258 7 C s 267 3.008586 10 S s
Vector 120 Occ=0.000000D+00 E= 6.894879D-01
MO Center= 5.2D-01, -2.5D-01, 3.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.424069 6 C s 274 7.757701 10 S s
72 -7.091972 3 C s 126 -6.644145 5 C s
132 4.460650 5 C py 101 -4.218138 4 C s
184 -4.216298 7 C s 161 4.055354 6 C py
160 -3.856640 6 C px 213 -3.686352 8 C s
Vector 121 Occ=0.000000D+00 E= 7.050025D-01
MO Center= -1.5D+00, 1.3D+00, -1.4D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -23.043927 8 C s 72 21.889307 3 C s
159 13.194298 6 C s 188 -12.512862 7 C s
10 11.543312 1 C s 74 -6.844374 3 C py
219 -6.862468 8 C py 68 -6.618131 3 C s
160 -6.366156 6 C px 130 -5.484353 5 C s
Vector 122 Occ=0.000000D+00 E= 7.087223D-01
MO Center= -2.1D+00, 1.3D+00, -6.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.542311 8 C s 72 16.921092 3 C s
10 10.998110 1 C s 159 10.157905 6 C s
188 -9.548527 7 C s 14 6.304189 1 C s
74 -5.630439 3 C py 219 -5.566411 8 C py
130 -5.102432 5 C s 43 -4.723953 2 O s
Vector 123 Occ=0.000000D+00 E= 7.170784D-01
MO Center= -5.3D-01, 3.2D-01, -7.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.282277 3 C s 217 -13.849907 8 C s
188 -8.476824 7 C s 130 -8.236788 5 C s
126 6.981699 5 C s 101 6.820270 4 C s
219 -6.778468 8 C py 97 -5.981802 4 C s
68 -5.023648 3 C s 74 -4.530120 3 C py
Vector 124 Occ=0.000000D+00 E= 7.276444D-01
MO Center= -3.3D-01, -2.8D-01, -3.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.824757 8 C s 72 17.022805 3 C s
159 12.197283 6 C s 188 -8.862599 7 C s
74 -7.210796 3 C py 126 5.333401 5 C s
219 -5.204571 8 C py 10 -4.413965 1 C s
160 -4.297609 6 C px 14 -3.652333 1 C s
Vector 125 Occ=0.000000D+00 E= 7.327815D-01
MO Center= -5.4D-01, 7.1D-01, -2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.428906 6 C s 213 -4.606031 8 C s
184 4.278714 7 C s 132 4.097160 5 C py
128 -3.750776 5 C py 101 -3.397002 4 C s
97 3.206448 4 C s 131 -3.168647 5 C px
12 3.045770 1 C py 301 -2.992428 11 H s
Vector 126 Occ=0.000000D+00 E= 7.422228D-01
MO Center= 2.8D-01, 1.3D-01, 9.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.795610 6 C s 274 -6.752279 10 S s
217 6.463572 8 C s 14 6.179167 1 C s
161 -5.456317 6 C py 10 5.328582 1 C s
160 3.820273 6 C px 103 -3.470629 4 C py
162 3.221930 6 C pz 104 3.136226 4 C pz
Vector 127 Occ=0.000000D+00 E= 7.443938D-01
MO Center= -3.6D-01, 9.6D-01, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.911055 6 C s 217 -17.250881 8 C s
102 -11.478797 4 C px 161 10.920069 6 C py
101 -10.560399 4 C s 74 -10.109799 3 C py
103 9.475579 4 C py 132 9.410282 5 C py
14 -8.733560 1 C s 274 8.658761 10 S s
Vector 128 Occ=0.000000D+00 E= 7.503644D-01
MO Center= -7.9D-02, 3.0D-01, -7.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.901607 6 C s 101 -16.691388 4 C s
132 16.751039 5 C py 72 -15.976371 3 C s
102 -15.948780 4 C px 74 -11.951129 3 C py
130 11.635868 5 C s 104 -10.507037 4 C pz
68 -9.712116 3 C s 14 9.169270 1 C s
Vector 129 Occ=0.000000D+00 E= 7.738730D-01
MO Center= -2.2D-01, 1.6D+00, -1.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.815815 8 C s 159 -15.171377 6 C s
74 14.408879 3 C py 14 -13.910274 1 C s
103 -10.697415 4 C py 10 -10.374194 1 C s
72 -8.078723 3 C s 188 8.011349 7 C s
160 7.330355 6 C px 161 -6.787492 6 C py
Vector 130 Occ=0.000000D+00 E= 7.763986D-01
MO Center= -2.6D-02, -6.7D-02, 1.0D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.947821 3 C s 217 -13.787544 8 C s
188 -7.907034 7 C s 160 -6.890140 6 C px
14 -6.816854 1 C s 126 -5.682564 5 C s
159 5.547817 6 C s 274 5.511377 10 S s
73 -5.204167 3 C px 219 -4.903582 8 C py
Vector 131 Occ=0.000000D+00 E= 7.870958D-01
MO Center= -3.4D-01, 2.6D-01, -2.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.945140 5 C s 217 -8.700817 8 C s
155 -8.495845 6 C s 274 7.785740 10 S s
72 7.528330 3 C s 160 -7.038728 6 C px
188 -5.656449 7 C s 103 4.989451 4 C py
161 4.381034 6 C py 162 -4.309912 6 C pz
Vector 132 Occ=0.000000D+00 E= 8.014261D-01
MO Center= 6.3D-01, -9.0D-02, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.327144 3 C s 217 -18.381386 8 C s
188 -11.734460 7 C s 131 11.276338 5 C px
219 -9.438700 8 C py 160 -7.533754 6 C px
133 7.315667 5 C pz 159 6.811352 6 C s
190 6.816949 7 C py 342 -6.681344 15 H s
Vector 133 Occ=0.000000D+00 E= 8.045662D-01
MO Center= -6.0D-01, 2.0D-01, -4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.941361 8 C s 159 -19.772269 6 C s
72 -14.879481 3 C s 188 12.896792 7 C s
213 12.486950 8 C s 74 12.364432 3 C py
14 -10.835726 1 C s 274 -9.055005 10 S s
184 -8.657144 7 C s 160 8.610277 6 C px
Vector 134 Occ=0.000000D+00 E= 8.108114D-01
MO Center= 4.5D-01, 8.9D-02, 2.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 12.809046 10 S s 161 11.552719 6 C py
213 9.108341 8 C s 160 -8.623378 6 C px
97 8.034414 4 C s 155 -6.763331 6 C s
68 -6.525499 3 C s 103 6.033654 4 C py
73 -5.805396 3 C px 14 -5.653781 1 C s
Vector 135 Occ=0.000000D+00 E= 8.209856D-01
MO Center= -5.4D-02, 2.6D-01, 2.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.216744 4 C s 68 -7.336393 3 C s
155 -6.406804 6 C s 213 6.312677 8 C s
190 4.373776 7 C py 72 -4.051133 3 C s
274 4.027900 10 S s 128 -3.813504 5 C py
73 -3.719502 3 C px 10 -3.581614 1 C s
Vector 136 Occ=0.000000D+00 E= 8.236259D-01
MO Center= 1.3D-01, 1.1D-01, -4.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.014724 4 C s 68 -6.371647 3 C s
126 5.703316 5 C s 190 4.845795 7 C py
213 3.867660 8 C s 267 -3.482798 10 S s
157 -3.223416 6 C py 155 -2.810417 6 C s
351 2.747727 16 H s 217 2.711522 8 C s
Vector 137 Occ=0.000000D+00 E= 8.373775D-01
MO Center= 1.6D-01, -9.7D-02, 8.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.968993 8 C s 274 10.101489 10 S s
161 9.044852 6 C py 72 -8.058707 3 C s
101 -7.941892 4 C s 126 -7.795222 5 C s
159 5.599800 6 C s 160 -5.484345 6 C px
130 5.296949 5 C s 102 -4.320149 4 C px
Vector 138 Occ=0.000000D+00 E= 8.395009D-01
MO Center= 7.3D-01, -7.4D-02, 4.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 9.697599 10 S s 161 8.138705 6 C py
217 -7.587639 8 C s 159 7.003903 6 C s
213 5.718601 8 C s 160 -5.112669 6 C px
162 -5.028875 6 C pz 101 -4.602529 4 C s
103 3.749579 4 C py 188 -3.537080 7 C s
Vector 139 Occ=0.000000D+00 E= 8.516481D-01
MO Center= 1.9D-01, 2.9D-01, 2.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.411508 3 C s 217 -24.891660 8 C s
188 -13.919947 7 C s 159 13.676125 6 C s
274 11.965882 10 S s 160 -11.902920 6 C px
68 11.673506 3 C s 74 -10.612789 3 C py
155 8.778079 6 C s 161 8.540965 6 C py
Vector 140 Occ=0.000000D+00 E= 8.696981D-01
MO Center= 1.2D+00, -1.1D+00, 7.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.820187 3 C s 184 10.658787 7 C s
217 -9.840296 8 C s 155 -8.999896 6 C s
159 7.941845 6 C s 274 -7.660081 10 S s
213 -6.621802 8 C s 126 5.743462 5 C s
74 -5.151668 3 C py 188 -4.390880 7 C s
Vector 141 Occ=0.000000D+00 E= 8.728630D-01
MO Center= 1.9D-01, -6.2D-01, 2.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.291913 6 C s 217 -5.749672 8 C s
213 5.276029 8 C s 101 -4.909873 4 C s
10 -4.836306 1 C s 102 -4.819438 4 C px
97 -4.626135 4 C s 74 -4.454954 3 C py
267 -4.355529 10 S s 155 -4.298282 6 C s
Vector 142 Occ=0.000000D+00 E= 8.866136D-01
MO Center= -5.9D-02, 5.3D-01, -1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.798722 6 C s 217 -4.803016 8 C s
74 -4.342867 3 C py 10 -3.555993 1 C s
103 2.745385 4 C py 43 2.526829 2 O s
102 -2.519207 4 C px 161 1.836915 6 C py
132 1.818217 5 C py 188 -1.816156 7 C s
Vector 143 Occ=0.000000D+00 E= 9.066176D-01
MO Center= -1.3D+00, 1.5D+00, -7.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.609606 6 C s 10 17.351327 1 C s
43 -10.529310 2 O s 102 9.606138 4 C px
74 8.912261 3 C py 101 8.210505 4 C s
132 -8.118113 5 C py 72 6.766101 3 C s
130 -6.545619 5 C s 104 6.260800 4 C pz
Vector 144 Occ=0.000000D+00 E= 9.091641D-01
MO Center= 1.8D-01, 3.9D-01, 1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.339017 3 C s 155 -9.149394 6 C s
159 -6.058935 6 C s 102 5.533999 4 C px
10 5.149652 1 C s 132 -5.127256 5 C py
97 -4.629175 4 C s 215 -4.121014 8 C py
104 3.713943 4 C pz 128 -3.679548 5 C py
Vector 145 Occ=0.000000D+00 E= 9.378836D-01
MO Center= 5.9D-01, -4.5D-01, 4.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.097272 8 C s 68 -5.575474 3 C s
72 -5.518642 3 C s 10 -5.461093 1 C s
43 4.504008 2 O s 98 -4.476916 4 C px
217 4.257510 8 C s 128 4.008535 5 C py
215 -3.277964 8 C py 70 -3.221931 3 C py
Vector 146 Occ=0.000000D+00 E= 9.427347D-01
MO Center= 4.4D-01, -2.1D-01, 4.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.739352 6 C s 217 -8.096965 8 C s
68 6.180679 3 C s 213 -5.283672 8 C s
72 5.078053 3 C s 10 4.702069 1 C s
98 4.548405 4 C px 184 4.252101 7 C s
43 -3.723876 2 O s 188 -3.717166 7 C s
Vector 147 Occ=0.000000D+00 E= 9.529793D-01
MO Center= 5.0D-01, 1.0D-01, 4.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -10.825634 8 C s 126 9.894220 5 C s
184 9.196978 7 C s 97 -8.941236 4 C s
155 -6.345321 6 C s 72 6.285964 3 C s
68 5.145549 3 C s 10 -4.741957 1 C s
217 -4.360704 8 C s 130 -4.055437 5 C s
Vector 148 Occ=0.000000D+00 E= 9.739803D-01
MO Center= 5.2D-01, -1.1D+00, 7.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.210918 6 C s 217 -14.249745 8 C s
72 9.675034 3 C s 188 -6.624290 7 C s
74 -5.861227 3 C py 68 5.440463 3 C s
155 -4.780215 6 C s 43 -4.615227 2 O s
10 4.350455 1 C s 103 3.239127 4 C py
Vector 149 Occ=0.000000D+00 E= 9.852181D-01
MO Center= 2.3D-01, -4.7D-01, 3.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.411653 8 C s 72 -4.301021 3 C s
159 -4.305726 6 C s 213 3.845536 8 C s
188 3.516202 7 C s 246 -3.220752 9 O s
184 -2.837506 7 C s 155 2.802567 6 C s
74 2.390272 3 C py 216 -2.293428 8 C pz
Vector 150 Occ=0.000000D+00 E= 9.942110D-01
MO Center= -3.5D-01, 1.7D-02, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.847377 3 C s 213 6.536121 8 C s
184 -5.172057 7 C s 217 -3.745102 8 C s
68 3.496028 3 C s 215 -3.484544 8 C py
159 3.310894 6 C s 155 2.819479 6 C s
214 2.564699 8 C px 185 2.486704 7 C px
Vector 151 Occ=0.000000D+00 E= 1.006500D+00
MO Center= -1.8D+00, 1.1D+00, -1.1D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.841845 3 C s 217 -4.139988 8 C s
213 3.946442 8 C s 10 3.656321 1 C s
101 3.560136 4 C s 68 3.253721 3 C s
43 -2.636953 2 O s 188 -2.478544 7 C s
274 -2.393191 10 S s 184 -2.245958 7 C s
Vector 152 Occ=0.000000D+00 E= 1.022120D+00
MO Center= -1.3D-01, 1.3D-01, -1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.085706 3 C s 68 13.382635 3 C s
159 13.127518 6 C s 217 -12.611628 8 C s
97 -7.349451 4 C s 43 -6.968094 2 O s
10 6.768580 1 C s 213 6.599756 8 C s
188 -6.508683 7 C s 74 -5.426547 3 C py
Vector 153 Occ=0.000000D+00 E= 1.029301D+00
MO Center= -1.5D-01, 1.8D-01, -1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.874944 3 C s 217 -8.726815 8 C s
10 7.321315 1 C s 101 6.743853 4 C s
188 -5.667289 7 C s 184 -5.341020 7 C s
43 -4.964493 2 O s 130 -4.356480 5 C s
132 -3.926306 5 C py 214 3.844766 8 C px
Vector 154 Occ=0.000000D+00 E= 1.045889D+00
MO Center= 3.9D-02, 3.3D-01, 3.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.021366 3 C s 97 7.884602 4 C s
70 -7.753294 3 C py 43 7.444247 2 O s
155 6.285619 6 C s 159 -5.997020 6 C s
213 -5.788689 8 C s 184 -4.248304 7 C s
217 4.158305 8 C s 73 4.007594 3 C px
Vector 155 Occ=0.000000D+00 E= 1.068907D+00
MO Center= 5.3D-01, -1.7D-01, 4.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.967034 3 C s 184 -15.429535 7 C s
217 -14.736391 8 C s 126 11.248890 5 C s
159 10.455668 6 C s 188 -8.532620 7 C s
156 -8.424772 6 C px 157 -7.273868 6 C py
68 7.034912 3 C s 43 -6.243468 2 O s
Vector 156 Occ=0.000000D+00 E= 1.084610D+00
MO Center= -9.1D-02, 3.6D-01, -1.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.197069 3 C s 217 -11.304263 8 C s
70 -9.125757 3 C py 97 7.874191 4 C s
215 -7.628662 8 C py 188 -7.495491 7 C s
213 -7.108389 8 C s 101 6.964071 4 C s
130 -6.626221 5 C s 184 -5.942243 7 C s
Vector 157 Occ=0.000000D+00 E= 1.090162D+00
MO Center= -3.4D-01, 3.6D-01, -2.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.833127 3 C s 217 -16.413868 8 C s
101 12.933904 4 C s 130 -11.818085 5 C s
188 -11.677288 7 C s 97 10.191886 4 C s
126 -9.887717 5 C s 132 -8.483890 5 C py
69 -8.366339 3 C px 219 -7.990741 8 C py
Vector 158 Occ=0.000000D+00 E= 1.106265D+00
MO Center= 1.4D-01, -4.4D-02, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.653032 4 C s 215 -6.241466 8 C py
186 5.754211 7 C py 246 -4.772478 9 O s
214 -4.745375 8 C px 10 -4.159394 1 C s
99 -3.994628 4 C py 127 3.804453 5 C px
126 -3.742293 5 C s 98 -3.617825 4 C px
Vector 159 Occ=0.000000D+00 E= 1.140191D+00
MO Center= -7.6D-01, 2.1D-01, -4.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 9.883683 8 C py 213 9.629765 8 C s
70 9.446476 3 C py 97 -7.576642 4 C s
185 -5.918554 7 C px 10 5.158549 1 C s
43 -5.014402 2 O s 157 -4.897656 6 C py
69 4.669253 3 C px 98 3.968372 4 C px
Vector 160 Occ=0.000000D+00 E= 1.151465D+00
MO Center= -9.7D-01, 8.1D-01, -5.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.560262 3 C s 217 -3.872610 8 C s
214 3.348922 8 C px 246 2.508656 9 O s
68 -2.370295 3 C s 188 -2.133163 7 C s
71 -1.988527 3 C pz 159 1.793672 6 C s
97 1.764049 4 C s 69 -1.644802 3 C px
Vector 161 Occ=0.000000D+00 E= 1.163111D+00
MO Center= 3.5D-01, 4.3D-01, 1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.502764 5 C s 274 4.937218 10 S s
97 -3.962833 4 C s 217 -3.672960 8 C s
155 -3.603490 6 C s 68 3.369007 3 C s
160 -3.351730 6 C px 99 2.975800 4 C py
161 2.938891 6 C py 157 -2.592530 6 C py
Vector 162 Occ=0.000000D+00 E= 1.170806D+00
MO Center= -1.2D+00, 8.5D-01, -7.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.239919 7 C s 214 -7.877434 8 C px
68 7.207912 3 C s 97 -6.350839 4 C s
217 6.279406 8 C s 72 -5.999858 3 C s
246 -5.528201 9 O s 216 -5.339207 8 C pz
70 -5.211417 3 C py 213 -4.627275 8 C s
Vector 163 Occ=0.000000D+00 E= 1.181622D+00
MO Center= -4.5D-01, 1.2D+00, -1.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.276302 7 C s 126 -3.441975 5 C s
274 -3.208078 10 S s 99 -3.112310 4 C py
217 2.848665 8 C s 214 -2.588505 8 C px
159 -2.450659 6 C s 97 2.231123 4 C s
161 -2.182380 6 C py 10 2.138755 1 C s
Vector 164 Occ=0.000000D+00 E= 1.190117D+00
MO Center= -3.1D-01, 6.5D-01, -5.7D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.108355 3 C s 97 -10.933894 4 C s
155 -9.061329 6 C s 126 7.010237 5 C s
99 6.691427 4 C py 213 -6.449258 8 C s
274 4.839201 10 S s 70 -4.495222 3 C py
184 4.209557 7 C s 161 4.137998 6 C py
Vector 165 Occ=0.000000D+00 E= 1.221352D+00
MO Center= -8.1D-01, 6.1D-01, -5.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.071602 3 C s 43 -2.711276 2 O s
97 -2.707540 4 C s 159 -2.535739 6 C s
10 2.126690 1 C s 217 2.065840 8 C s
213 -2.004819 8 C s 126 1.869936 5 C s
74 1.716111 3 C py 155 -1.471574 6 C s
Vector 166 Occ=0.000000D+00 E= 1.235164D+00
MO Center= -1.4D+00, 1.4D+00, -7.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.435035 8 C s 68 6.486358 3 C s
159 -5.838156 6 C s 43 -5.315734 2 O s
74 5.276496 3 C py 188 4.780589 7 C s
72 -4.494644 3 C s 126 -4.437128 5 C s
160 3.940085 6 C px 213 3.694376 8 C s
Vector 167 Occ=0.000000D+00 E= 1.240485D+00
MO Center= -1.0D+00, 9.0D-01, -5.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.268226 8 C s 68 3.187259 3 C s
159 -3.144535 6 C s 184 3.021206 7 C s
126 2.717990 5 C s 188 2.394434 7 C s
72 -2.355107 3 C s 160 2.235310 6 C px
155 -2.187988 6 C s 274 -2.161116 10 S s
Vector 168 Occ=0.000000D+00 E= 1.259627D+00
MO Center= -2.4D-01, 7.7D-01, -7.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.580405 3 C s 97 -16.407111 4 C s
213 -15.119913 8 C s 155 -14.642639 6 C s
184 13.636679 7 C s 126 11.190187 5 C s
127 -7.176991 5 C px 156 6.888360 6 C px
186 6.024751 7 C py 99 5.979866 4 C py
Vector 169 Occ=0.000000D+00 E= 1.266252D+00
MO Center= -9.2D-01, 1.0D+00, -6.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.215113 5 C s 184 11.655417 7 C s
159 -11.442378 6 C s 155 -10.564297 6 C s
68 10.271367 3 C s 97 -9.764238 4 C s
217 8.497836 8 C s 157 -6.974470 6 C py
186 6.809550 7 C py 102 5.656038 4 C px
Vector 170 Occ=0.000000D+00 E= 1.280998D+00
MO Center= -1.8D+00, 9.5D-01, -1.1D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.852422 7 C s 213 -7.422593 8 C s
72 6.418924 3 C s 126 3.668567 5 C s
155 -3.651589 6 C s 186 3.309188 7 C py
161 -3.200999 6 C py 274 -3.192082 10 S s
246 3.164423 9 O s 101 3.048760 4 C s
Vector 171 Occ=0.000000D+00 E= 1.304102D+00
MO Center= -4.4D-01, -8.2D-02, -2.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 22.530300 7 C s 126 19.931391 5 C s
155 -17.852955 6 C s 97 -15.919796 4 C s
213 -11.295754 8 C s 68 10.894112 3 C s
186 8.555291 7 C py 99 7.893622 4 C py
214 -7.552777 8 C px 39 6.939030 2 O s
Vector 172 Occ=0.000000D+00 E= 1.307196D+00
MO Center= -7.3D-01, 2.6D-01, -2.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 31.098821 8 C s 155 26.498912 6 C s
97 24.565585 4 C s 126 -24.118450 5 C s
68 -23.562641 3 C s 184 -22.950616 7 C s
186 -11.373539 7 C py 70 10.964023 3 C py
99 -10.399983 4 C py 214 9.836479 8 C px
Vector 173 Occ=0.000000D+00 E= 1.321738D+00
MO Center= -4.6D-01, 3.5D-01, -3.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -7.869539 8 C s 126 7.383944 5 C s
68 4.497841 3 C s 155 -3.818577 6 C s
214 -3.318062 8 C px 157 -2.920377 6 C py
128 -2.898468 5 C py 246 -2.742389 9 O s
70 -2.456531 3 C py 97 -2.382841 4 C s
Vector 174 Occ=0.000000D+00 E= 1.332457D+00
MO Center= -1.9D-02, 1.7D-01, -2.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.246289 4 C s 184 -16.661633 7 C s
155 10.427671 6 C s 213 7.888590 8 C s
99 -6.350699 4 C py 68 -5.813825 3 C s
156 -5.542365 6 C px 186 -5.268126 7 C py
126 -4.997788 5 C s 127 4.426941 5 C px
Vector 175 Occ=0.000000D+00 E= 1.354071D+00
MO Center= -9.8D-01, 2.5D-01, -5.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -16.792675 5 C s 72 15.351518 3 C s
217 -13.001732 8 C s 213 11.078574 8 C s
155 10.589592 6 C s 188 -8.276410 7 C s
97 8.194367 4 C s 99 -6.099849 4 C py
127 6.089885 5 C px 219 -5.855840 8 C py
Vector 176 Occ=0.000000D+00 E= 1.368306D+00
MO Center= -6.9D-01, 5.0D-01, -4.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.661862 7 C s 159 2.478763 6 C s
213 2.454857 8 C s 97 1.830055 4 C s
101 -1.724991 4 C s 98 1.684501 4 C px
72 -1.570507 3 C s 10 -1.397807 1 C s
156 -1.362773 6 C px 102 -1.316595 4 C px
Vector 177 Occ=0.000000D+00 E= 1.372948D+00
MO Center= -1.3D+00, 2.8D-01, -9.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.137398 5 C s 217 4.401656 8 C s
159 -4.278988 6 C s 213 -4.291436 8 C s
72 -3.933080 3 C s 155 -3.582850 6 C s
98 -2.585676 4 C px 218 2.530052 8 C px
70 -2.209564 3 C py 127 -2.205118 5 C px
Vector 178 Occ=0.000000D+00 E= 1.379529D+00
MO Center= -1.2D-01, -6.2D-02, 1.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.965321 4 C s 126 -9.597498 5 C s
184 -8.291473 7 C s 213 7.798210 8 C s
155 -6.551951 6 C s 214 4.993949 8 C px
99 -4.215200 4 C py 10 -4.146550 1 C s
185 3.620708 7 C px 242 3.606825 9 O s
Vector 179 Occ=0.000000D+00 E= 1.381930D+00
MO Center= -4.4D-01, 6.2D-02, -2.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.579541 6 C s 185 -6.552661 7 C px
10 -6.478614 1 C s 97 -5.746188 4 C s
215 5.563038 8 C py 68 -5.363905 3 C s
43 4.857166 2 O s 184 4.852986 7 C s
159 4.727706 6 C s 187 -4.245268 7 C pz
Vector 180 Occ=0.000000D+00 E= 1.403534D+00
MO Center= -4.4D-01, 4.5D-01, -2.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.576070 1 C s 72 6.938105 3 C s
242 -4.092242 9 O s 130 -3.360506 5 C s
101 3.323838 4 C s 217 -3.242004 8 C s
43 -2.912291 2 O s 215 -2.877453 8 C py
185 2.692014 7 C px 102 2.576490 4 C px
Vector 181 Occ=0.000000D+00 E= 1.412953D+00
MO Center= -4.1D-01, 4.6D-01, -1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.165108 4 C s 10 -6.911399 1 C s
14 -5.864589 1 C s 98 -5.316650 4 C px
242 5.176212 9 O s 68 -4.883836 3 C s
72 4.887181 3 C s 126 4.854658 5 C s
215 4.775312 8 C py 159 -4.564451 6 C s
Vector 182 Occ=0.000000D+00 E= 1.423726D+00
MO Center= -5.1D-01, 5.1D-01, -1.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.854078 3 C s 155 -12.773231 6 C s
159 9.326324 6 C s 217 -8.457894 8 C s
184 7.193647 7 C s 97 -6.876442 4 C s
72 6.778014 3 C s 69 6.619602 3 C px
14 -4.672312 1 C s 98 4.501516 4 C px
Vector 183 Occ=0.000000D+00 E= 1.447921D+00
MO Center= -6.6D-01, 7.0D-01, -3.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.229978 3 C s 213 -9.361519 8 C s
184 8.070072 7 C s 217 6.043667 8 C s
155 -5.409510 6 C s 274 -4.360145 10 S s
186 3.875264 7 C py 188 3.872038 7 C s
72 -3.779741 3 C s 214 -3.797255 8 C px
Vector 184 Occ=0.000000D+00 E= 1.459009D+00
MO Center= -6.5D-01, 4.1D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.555134 3 C s 98 5.682250 4 C px
10 5.202876 1 C s 128 -4.629622 5 C py
39 -4.408908 2 O s 155 -3.867357 6 C s
100 3.706119 4 C pz 14 3.559557 1 C s
43 -3.385692 2 O s 213 -3.149952 8 C s
Vector 185 Occ=0.000000D+00 E= 1.465358D+00
MO Center= 6.7D-01, -6.5D-01, 7.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.206533 5 C s 184 8.609596 7 C s
155 -6.333272 6 C s 274 -5.018964 10 S s
72 4.869006 3 C s 98 -4.511462 4 C px
101 3.615760 4 C s 161 -3.515259 6 C py
128 3.358021 5 C py 127 -3.269317 5 C px
Vector 186 Occ=0.000000D+00 E= 1.473803D+00
MO Center= 4.1D-01, 5.1D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.893057 6 C s 217 9.407690 8 C s
72 -8.828448 3 C s 184 -8.763463 7 C s
213 -7.472162 8 C s 10 -7.020001 1 C s
97 6.670633 4 C s 159 -6.450544 6 C s
98 -5.953580 4 C px 128 5.141866 5 C py
Vector 187 Occ=0.000000D+00 E= 1.480401D+00
MO Center= -8.9D-01, 7.9D-01, -3.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.558976 3 C s 126 19.494195 5 C s
97 -15.965433 4 C s 155 -14.692901 6 C s
184 12.818838 7 C s 213 -10.005109 8 C s
242 -9.751253 9 O s 214 -9.580373 8 C px
70 -8.499127 3 C py 215 -8.182058 8 C py
Vector 188 Occ=0.000000D+00 E= 1.492063D+00
MO Center= -8.6D-01, 5.5D-01, -5.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.265182 4 C s 217 7.919780 8 C s
72 -6.901778 3 C s 213 -6.256246 8 C s
39 5.569129 2 O s 68 -5.284717 3 C s
70 -5.291744 3 C py 188 5.039697 7 C s
184 4.747098 7 C s 274 -3.508248 10 S s
Vector 189 Occ=0.000000D+00 E= 1.499194D+00
MO Center= -5.9D-01, 3.7D-01, -3.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.793433 6 C s 184 -14.448126 7 C s
68 -11.492072 3 C s 126 -10.715386 5 C s
70 8.899403 3 C py 213 8.755882 8 C s
214 7.731358 8 C px 186 -6.326510 7 C py
242 5.644886 9 O s 216 5.360747 8 C pz
Vector 190 Occ=0.000000D+00 E= 1.510461D+00
MO Center= 6.2D-01, -4.3D-01, 3.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.146363 3 C s 184 10.123987 7 C s
155 -10.029327 6 C s 126 7.098908 5 C s
97 -6.663850 4 C s 274 5.929977 10 S s
156 5.174119 6 C px 185 4.280297 7 C px
159 -3.661966 6 C s 72 -3.488894 3 C s
Vector 191 Occ=0.000000D+00 E= 1.519162D+00
MO Center= -1.6D-01, 1.7D-01, 8.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.639054 4 C s 213 -7.274227 8 C s
72 -6.340561 3 C s 126 -6.084868 5 C s
217 4.983345 8 C s 99 -3.515133 4 C py
127 3.421052 5 C px 155 3.067852 6 C s
128 -2.965641 5 C py 188 2.979129 7 C s
Vector 192 Occ=0.000000D+00 E= 1.530879D+00
MO Center= -3.6D-01, 1.1D+00, -1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.242270 7 C s 155 -10.260489 6 C s
72 -9.553231 3 C s 97 9.177836 4 C s
101 -7.081413 4 C s 132 6.408180 5 C py
213 -5.886689 8 C s 14 -5.549903 1 C s
130 5.492661 5 C s 159 4.988151 6 C s
Vector 193 Occ=0.000000D+00 E= 1.533201D+00
MO Center= 1.5D-02, 5.4D-01, -4.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.161698 4 C s 213 -11.449615 8 C s
126 -8.768657 5 C s 155 7.496479 6 C s
99 -5.947346 4 C py 127 5.937757 5 C px
128 -4.668673 5 C py 156 -4.009609 6 C px
39 -3.967750 2 O s 98 3.591552 4 C px
Vector 194 Occ=0.000000D+00 E= 1.558077D+00
MO Center= 2.1D-01, 6.4D-01, 1.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -16.976491 6 C s 126 16.470490 5 C s
217 -13.155024 8 C s 72 11.427606 3 C s
159 10.193083 6 C s 68 -9.443340 3 C s
74 -6.930211 3 C py 188 -6.691221 7 C s
157 -6.097651 6 C py 128 -4.627528 5 C py
Vector 195 Occ=0.000000D+00 E= 1.575832D+00
MO Center= -1.1D+00, 4.1D-01, -5.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.720748 3 C s 97 -14.035227 4 C s
126 11.021698 5 C s 72 -9.840497 3 C s
217 8.970314 8 C s 157 -8.911098 6 C py
214 -8.046020 8 C px 69 7.287227 3 C px
128 -7.017371 5 C py 213 -6.612851 8 C s
Vector 196 Occ=0.000000D+00 E= 1.578463D+00
MO Center= -1.9D+00, 1.1D+00, -1.1D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.103202 3 C s 97 -9.274188 4 C s
217 8.857088 8 C s 72 -7.176682 3 C s
159 -7.170165 6 C s 126 5.395860 5 C s
157 -4.952514 6 C py 188 4.760701 7 C s
214 -4.183781 8 C px 128 -4.137556 5 C py
Vector 197 Occ=0.000000D+00 E= 1.598415D+00
MO Center= -1.5D+00, 1.4D+00, -8.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.332905 6 C s 217 -8.702801 8 C s
74 -6.913754 3 C py 126 6.845974 5 C s
97 -5.904130 4 C s 102 -5.847003 4 C px
128 -5.836384 5 C py 98 5.670976 4 C px
101 -5.228555 4 C s 132 5.233446 5 C py
Vector 198 Occ=0.000000D+00 E= 1.605228D+00
MO Center= 1.2D-01, 6.0D-01, 9.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.888079 3 C s 126 -8.220764 5 C s
217 6.726589 8 C s 159 -5.775038 6 C s
14 -5.263576 1 C s 184 -4.455525 7 C s
215 -4.457084 8 C py 155 4.157603 6 C s
131 -4.124108 5 C px 132 -3.927818 5 C py
Vector 199 Occ=0.000000D+00 E= 1.620767D+00
MO Center= -6.2D-01, 9.6D-01, -3.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 15.442261 3 C py 213 11.505147 8 C s
39 -10.718811 2 O s 215 8.923216 8 C py
72 -8.107166 3 C s 217 8.051861 8 C s
98 7.354378 4 C px 128 -6.596903 5 C py
43 -6.445354 2 O s 10 6.410857 1 C s
Vector 200 Occ=0.000000D+00 E= 1.639788D+00
MO Center= -7.8D-01, 6.0D-01, -4.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.587949 1 C s 126 -10.489780 5 C s
155 8.684975 6 C s 242 -7.313986 9 O s
214 -6.604678 8 C px 39 6.293006 2 O s
69 6.102067 3 C px 184 -5.559324 7 C s
72 4.424775 3 C s 216 -4.423710 8 C pz
Vector 201 Occ=0.000000D+00 E= 1.651714D+00
MO Center= -6.5D-01, 7.3D-01, -3.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.960484 1 C s 184 -12.454431 7 C s
159 -10.835547 6 C s 213 7.747323 8 C s
43 -6.977486 2 O s 217 6.376042 8 C s
242 6.168108 9 O s 214 5.988151 8 C px
103 -5.554074 4 C py 161 -5.507939 6 C py
Vector 202 Occ=0.000000D+00 E= 1.665345D+00
MO Center= 4.6D-01, 7.4D-02, 4.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.017596 6 C s 102 -3.758374 4 C px
213 3.580317 8 C s 132 3.299442 5 C py
214 2.959920 8 C px 101 -2.803463 4 C s
74 -2.690565 3 C py 186 -2.599399 7 C py
267 -2.534048 10 S s 162 2.167197 6 C pz
Vector 203 Occ=0.000000D+00 E= 1.684158D+00
MO Center= -5.4D-01, 4.6D-02, -4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.908518 7 C s 10 12.720771 1 C s
213 -12.748226 8 C s 159 9.568242 6 C s
14 7.433616 1 C s 68 7.396439 3 C s
155 -6.074069 6 C s 267 -5.862992 10 S s
74 -5.401088 3 C py 101 -4.776494 4 C s
Vector 204 Occ=0.000000D+00 E= 1.690119D+00
MO Center= 4.3D-01, -7.6D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.320667 6 C s 213 15.583570 8 C s
184 -13.261586 7 C s 68 -9.337296 3 C s
267 -8.309011 10 S s 97 7.589117 4 C s
217 7.525564 8 C s 126 -6.726086 5 C s
160 6.156886 6 C px 161 -5.817596 6 C py
Vector 205 Occ=0.000000D+00 E= 1.700250D+00
MO Center= -4.9D-01, 2.9D-01, -2.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.615050 3 C s 184 7.830887 7 C s
97 -7.675414 4 C s 126 7.479905 5 C s
155 -7.211625 6 C s 213 -5.840695 8 C s
72 4.301276 3 C s 10 4.076261 1 C s
43 -3.279983 2 O s 157 -2.966977 6 C py
Vector 206 Occ=0.000000D+00 E= 1.714050D+00
MO Center= -1.4D-01, 1.0D-01, -9.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 24.047889 4 C s 213 23.718090 8 C s
126 -15.570898 5 C s 184 -14.993030 7 C s
68 -13.498246 3 C s 155 12.237311 6 C s
10 10.663007 1 C s 274 9.530157 10 S s
161 9.353459 6 C py 214 9.194709 8 C px
Vector 207 Occ=0.000000D+00 E= 1.725472D+00
MO Center= -2.0D-01, 7.9D-01, -9.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.551822 7 C s 10 9.941389 1 C s
159 -5.649232 6 C s 68 -5.359673 3 C s
155 -5.070539 6 C s 6 -4.700572 1 C s
213 -4.678928 8 C s 126 -4.527092 5 C s
215 4.066660 8 C py 102 3.438914 4 C px
Vector 208 Occ=0.000000D+00 E= 1.731326D+00
MO Center= -7.8D-01, 9.9D-01, -4.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 27.154963 3 C s 213 -21.498754 8 C s
97 -20.640357 4 C s 184 19.802322 7 C s
126 17.855978 5 C s 10 15.775131 1 C s
155 -14.650746 6 C s 72 13.445034 3 C s
217 -11.701321 8 C s 69 8.503747 3 C px
Vector 209 Occ=0.000000D+00 E= 1.790227D+00
MO Center= 1.0D-01, 2.0D-02, 7.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.056971 7 C s 155 -12.306208 6 C s
217 -12.355815 8 C s 97 -11.838374 4 C s
72 11.027438 3 C s 126 10.557092 5 C s
213 -9.586381 8 C s 68 9.347756 3 C s
159 8.873736 6 C s 69 6.226315 3 C px
Vector 210 Occ=0.000000D+00 E= 1.795604D+00
MO Center= -2.0D+00, 1.6D+00, -1.2D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 16.858179 1 C s 6 -10.721636 1 C s
97 -10.132912 4 C s 27 -7.293692 1 C dyy
69 6.377775 3 C px 29 -6.164887 1 C dzz
43 -6.086197 2 O s 68 5.642664 3 C s
24 -5.238243 1 C dxx 98 4.959224 4 C px
Vector 211 Occ=0.000000D+00 E= 1.842739D+00
MO Center= -1.1D+00, 5.8D-01, -6.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.428976 3 C s 213 -15.024075 8 C s
70 -9.521271 3 C py 215 -8.933627 8 C py
72 8.834680 3 C s 97 -8.553527 4 C s
155 -8.406622 6 C s 126 8.001068 5 C s
184 7.716044 7 C s 242 -7.402882 9 O s
Vector 212 Occ=0.000000D+00 E= 1.859692D+00
MO Center= 7.5D-01, -4.3D-01, 4.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.453917 3 C s 126 4.025211 5 C s
213 -3.891704 8 C s 217 -3.749357 8 C s
186 3.521074 7 C py 190 3.240809 7 C py
350 3.028649 16 H s 131 2.879502 5 C px
351 2.834311 16 H s 188 -2.515621 7 C s
Vector 213 Occ=0.000000D+00 E= 1.902198D+00
MO Center= 1.3D+00, -1.2D+00, 7.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.143376 3 C s 217 -9.437809 8 C s
188 -5.423326 7 C s 160 -4.250416 6 C px
213 -3.976822 8 C s 159 3.560275 6 C s
219 -3.258201 8 C py 128 3.232115 5 C py
215 -3.191493 8 C py 74 -3.117603 3 C py
Vector 214 Occ=0.000000D+00 E= 1.940138D+00
MO Center= 6.1D-01, -1.3D+00, 3.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.885834 7 C s 155 -6.812506 6 C s
97 -5.673544 4 C s 68 5.149050 3 C s
213 -5.058659 8 C s 156 4.683277 6 C px
185 4.395386 7 C px 214 -3.669851 8 C px
126 3.442378 5 C s 242 -3.439513 9 O s
Vector 215 Occ=0.000000D+00 E= 1.964942D+00
MO Center= 4.7D-01, -9.8D-01, 2.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -3.311951 10 S s 97 3.123843 4 C s
217 2.701056 8 C s 159 -2.391834 6 C s
160 2.275111 6 C px 161 -2.183309 6 C py
68 -2.078473 3 C s 200 2.020183 7 C dxz
184 -1.739247 7 C s 281 1.719205 10 S px
Vector 216 Occ=0.000000D+00 E= 1.982741D+00
MO Center= -1.1D+00, 9.5D-02, -7.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.057427 10 S s 10 -1.810975 1 C s
97 -1.615696 4 C s 14 -1.520687 1 C s
231 -1.498729 8 C dyz 68 1.287236 3 C s
198 -1.250059 7 C dxx 126 1.215860 5 C s
39 1.183920 2 O s 159 -1.108518 6 C s
Vector 217 Occ=0.000000D+00 E= 2.038385D+00
MO Center= 9.8D-01, -8.2D-01, 6.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.204808 8 C s 184 -6.365784 7 C s
70 5.429906 3 C py 126 5.287850 5 C s
157 -5.090037 6 C py 217 4.626792 8 C s
215 4.583398 8 C py 72 -4.381853 3 C s
185 -4.153809 7 C px 68 -3.908600 3 C s
Vector 218 Occ=0.000000D+00 E= 2.067669D+00
MO Center= 2.3D-01, -4.9D-02, 1.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.300663 6 C s 274 -4.149691 10 S s
155 3.654552 6 C s 72 3.582538 3 C s
217 -3.558762 8 C s 184 -3.468561 7 C s
126 -3.208569 5 C s 157 2.904735 6 C py
340 2.746733 15 H s 142 -2.646617 5 C dxz
Vector 219 Occ=0.000000D+00 E= 2.077368D+00
MO Center= 1.3D-01, -5.5D-02, -9.6D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.192257 7 C s 159 5.908026 6 C s
155 4.936724 6 C s 274 -4.146499 10 S s
68 -3.968682 3 C s 213 3.806221 8 C s
156 -2.745123 6 C px 186 -2.667660 7 C py
340 2.654067 15 H s 74 -2.608761 3 C py
Vector 220 Occ=0.000000D+00 E= 2.095000D+00
MO Center= 5.9D-01, 1.1D-01, 3.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.349230 6 C dxy 155 6.119632 6 C s
217 -5.339816 8 C s 184 -4.972753 7 C s
72 4.543650 3 C s 173 3.998534 6 C dyz
159 3.937051 6 C s 126 -3.845348 5 C s
141 3.861958 5 C dxy 340 -3.589396 15 H s
Vector 221 Occ=0.000000D+00 E= 2.125162D+00
MO Center= -3.5D-02, 4.1D-02, -4.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 5.968943 6 C dxy 213 -5.357496 8 C s
340 -4.794331 15 H s 70 -4.607092 3 C py
141 3.706503 5 C dxy 173 3.561859 6 C dyz
350 -3.575801 16 H s 199 3.420005 7 C dxy
217 -3.191085 8 C s 142 3.158239 5 C dxz
Vector 222 Occ=0.000000D+00 E= 2.140170D+00
MO Center= 7.7D-01, 9.7D-01, 5.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -12.250016 5 C s 97 11.299348 4 C s
68 -7.713089 3 C s 155 6.009717 6 C s
99 -5.453660 4 C py 143 -5.009266 5 C dyy
127 4.611144 5 C px 113 4.462715 4 C dxz
213 4.376446 8 C s 184 -3.815108 7 C s
Vector 223 Occ=0.000000D+00 E= 2.191670D+00
MO Center= -1.5D+00, 1.3D+00, -8.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.989458 4 C s 126 -1.753546 5 C s
68 -1.425521 3 C s 26 -1.358413 1 C dxz
217 -1.118479 8 C s 113 1.084795 4 C dxz
24 1.018786 1 C dxx 170 0.998906 6 C dxy
55 -0.921797 2 O dxz 231 0.925125 8 C dyz
Vector 224 Occ=0.000000D+00 E= 2.251283D+00
MO Center= -6.5D-01, 3.6D-01, -3.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.952577 3 C s 97 8.781945 4 C s
184 -8.728701 7 C s 217 -8.637253 8 C s
126 -7.914852 5 C s 155 7.309486 6 C s
214 5.973933 8 C px 188 -5.620347 7 C s
70 5.087237 3 C py 43 -4.990192 2 O s
Vector 225 Occ=0.000000D+00 E= 2.297647D+00
MO Center= 1.6D+00, -1.2D+00, 8.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -5.341190 15 H s 122 5.290369 5 C s
140 4.725587 5 C dxx 142 4.612779 5 C dxz
172 -4.093749 6 C dyy 114 -4.032317 4 C dyy
159 3.907096 6 C s 93 -3.568034 4 C s
169 -3.298758 6 C dxx 330 3.276319 14 H s
Vector 226 Occ=0.000000D+00 E= 2.352991D+00
MO Center= 8.5D-01, -5.9D-01, 4.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 3.973554 15 H s 114 3.415730 4 C dyy
140 -3.149052 5 C dxx 330 -3.031645 14 H s
142 -2.993009 5 C dxz 126 2.949050 5 C s
39 -2.871607 2 O s 122 -2.744007 5 C s
97 -2.514479 4 C s 10 2.227906 1 C s
Vector 227 Occ=0.000000D+00 E= 2.374248D+00
MO Center= 5.9D-01, -5.3D-01, 3.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.719539 3 C s 39 4.323148 2 O s
217 -3.929788 8 C s 201 -3.435820 7 C dyy
180 -2.969987 7 C s 350 2.956330 16 H s
227 2.668013 8 C dxx 188 -2.430895 7 C s
155 -2.122953 6 C s 229 2.100404 8 C dxz
Vector 228 Occ=0.000000D+00 E= 2.386551D+00
MO Center= -1.3D+00, 4.2D-01, -7.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.942134 3 C s 39 2.807881 2 O s
86 2.261436 3 C dyz 229 2.193678 8 C dxz
217 -2.154964 8 C s 232 1.671264 8 C dzz
330 -1.648180 14 H s 114 1.638922 4 C dyy
188 -1.497479 7 C s 84 -1.440893 3 C dxz
Vector 229 Occ=0.000000D+00 E= 2.390175D+00
MO Center= 1.6D+00, -1.3D+00, 8.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -2.749843 4 C dyy 155 -2.643769 6 C s
330 2.626578 14 H s 10 2.578721 1 C s
159 -2.581101 6 C s 97 2.523987 4 C s
39 -2.422636 2 O s 126 -2.210044 5 C s
93 -2.032176 4 C s 128 -1.941937 5 C py
Vector 230 Occ=0.000000D+00 E= 2.396750D+00
MO Center= 3.2D-01, 9.3D-02, 1.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 5.933065 4 C dyy 330 -5.923109 14 H s
72 5.758377 3 C s 340 4.161628 15 H s
93 3.495756 4 C s 213 3.312989 8 C s
142 -3.136084 5 C dxz 101 3.061178 4 C s
184 -3.059188 7 C s 140 -2.785094 5 C dxx
Vector 231 Occ=0.000000D+00 E= 2.466459D+00
MO Center= 2.1D+00, -1.9D+00, 1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.550289 7 C s 213 -5.680984 8 C s
156 4.449414 6 C px 159 -3.995476 6 C s
217 3.443275 8 C s 158 3.348710 6 C pz
70 -3.175408 3 C py 155 -3.063684 6 C s
128 2.811854 5 C py 72 -2.717706 3 C s
Vector 232 Occ=0.000000D+00 E= 2.511797D+00
MO Center= 2.1D+00, -1.8D+00, 1.2D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.963131 5 C s 184 -3.952356 7 C s
97 -2.657793 4 C s 213 2.530282 8 C s
157 -2.114889 6 C py 293 -1.631668 10 S dxx
122 -1.530908 5 C s 281 1.449219 10 S px
140 -1.364936 5 C dxx 214 1.367209 8 C px
Vector 233 Occ=0.000000D+00 E= 2.529954D+00
MO Center= -2.4D-01, 5.3D-01, -1.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.574841 2 O s 159 5.141833 6 C s
230 3.218192 8 C dyy 85 -3.176905 3 C dyy
350 -3.112558 16 H s 201 2.913614 7 C dyy
122 -2.844031 5 C s 103 2.781695 4 C py
93 2.705005 4 C s 83 -2.597253 3 C dxy
Vector 234 Occ=0.000000D+00 E= 2.583020D+00
MO Center= -6.0D-01, -7.3D-03, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.539813 3 C dxy 39 4.206356 2 O s
159 3.420087 6 C s 86 2.914270 3 C dyz
157 -2.885619 6 C py 229 2.849956 8 C dxz
217 -2.811440 8 C s 230 -2.819567 8 C dyy
201 -2.777269 7 C dyy 200 2.621575 7 C dxz
Vector 235 Occ=0.000000D+00 E= 2.687041D+00
MO Center= -2.0D-01, 3.7D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.182406 2 O s 70 -3.328498 3 C py
72 3.265114 3 C s 41 -2.983337 2 O py
64 -2.797749 3 C s 155 2.760896 6 C s
350 -2.734967 16 H s 242 -2.605510 9 O s
82 -2.512358 3 C dxx 84 -2.403462 3 C dxz
Vector 236 Occ=0.000000D+00 E= 2.728497D+00
MO Center= -6.6D-01, 5.4D-01, -4.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.320132 4 C s 155 5.962136 6 C s
126 -5.350420 5 C s 83 -5.067303 3 C dxy
330 4.989137 14 H s 184 -4.932471 7 C s
68 -4.678712 3 C s 114 -4.533507 4 C dyy
213 4.373106 8 C s 340 -4.364774 15 H s
Vector 237 Occ=0.000000D+00 E= 2.744104D+00
MO Center= -1.9D+00, 1.4D+00, -1.0D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.591956 3 C s 97 -4.256440 4 C s
68 3.918374 3 C s 330 -3.640816 14 H s
114 3.568789 4 C dyy 83 3.535787 3 C dxy
213 -3.263079 8 C s 101 3.132201 4 C s
184 3.100522 7 C s 217 -3.104920 8 C s
Vector 238 Occ=0.000000D+00 E= 2.793448D+00
MO Center= 5.4D-01, -7.1D-01, 5.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.614180 10 S s 267 2.444818 10 S s
161 2.307498 6 C py 160 -2.061796 6 C px
126 1.920328 5 C s 360 -1.820645 17 H s
184 -1.782969 7 C s 242 1.705787 9 O s
73 -1.454215 3 C px 156 -1.433940 6 C px
Vector 239 Occ=0.000000D+00 E= 2.808218D+00
MO Center= 5.4D-01, -1.2D+00, 7.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -3.555419 5 C s 72 3.504020 3 C s
360 2.739151 17 H s 267 -2.596062 10 S s
184 2.401573 7 C s 157 2.281476 6 C py
97 2.232629 4 C s 156 2.168713 6 C px
217 -2.178255 8 C s 185 1.778829 7 C px
Vector 240 Occ=0.000000D+00 E= 2.822336D+00
MO Center= -9.2D-01, -6.2D-01, -4.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.964446 9 O s 214 4.242730 8 C px
274 -3.548940 10 S s 217 3.291082 8 C s
330 -2.772470 14 H s 161 -2.600760 6 C py
216 2.576301 8 C pz 114 2.559504 4 C dyy
160 2.546354 6 C px 244 2.529943 9 O py
Vector 241 Occ=0.000000D+00 E= 2.847112D+00
MO Center= -1.5D+00, 1.8D-02, -9.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.222752 9 O s 68 -7.553989 3 C s
228 -6.011008 8 C dxy 214 5.855658 8 C px
83 -5.488976 3 C dxy 184 -4.635847 7 C s
243 4.572858 9 O px 39 -4.380073 2 O s
159 -4.267072 6 C s 97 4.108783 4 C s
Vector 242 Occ=0.000000D+00 E= 2.989024D+00
MO Center= 8.0D-01, 3.7D-01, 5.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.658105 10 S s 157 -1.368489 6 C py
156 -1.219039 6 C px 360 -1.224785 17 H s
14 -1.196744 1 C s 161 1.192426 6 C py
128 -1.101813 5 C py 96 1.044373 4 C pz
185 -1.011128 7 C px 154 -0.978774 6 C pz
Vector 243 Occ=0.000000D+00 E= 3.010076D+00
MO Center= 7.8D-01, 2.9D-01, 5.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -1.300379 15 H s 125 1.243368 5 C pz
300 -1.068669 11 H s 274 -0.931090 10 S s
155 0.862515 6 C s 121 -0.818157 5 C pz
140 0.812704 5 C dxx 39 -0.798301 2 O s
126 -0.800059 5 C s 122 0.761030 5 C s
Vector 244 Occ=0.000000D+00 E= 3.022507D+00
MO Center= -1.6D+00, 2.0D+00, -9.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.879008 3 C s 217 -5.162506 8 C s
300 -5.173750 11 H s 188 -3.290092 7 C s
274 3.150803 10 S s 12 3.086719 1 C py
6 2.854711 1 C s 69 -2.844672 3 C px
97 2.571238 4 C s 130 -2.477580 5 C s
Vector 245 Occ=0.000000D+00 E= 3.039405D+00
MO Center= -4.1D-01, 1.8D-01, -2.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.653530 3 C s 67 1.092020 3 C pz
68 1.053145 3 C s 300 -0.981952 11 H s
183 -0.933018 7 C pz 217 -0.819923 8 C s
14 -0.786615 1 C s 160 -0.776719 6 C px
340 -0.754180 15 H s 63 -0.747601 3 C pz
Vector 246 Occ=0.000000D+00 E= 3.062607D+00
MO Center= -4.9D-01, -9.6D-02, -3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.271868 8 C pz 274 1.150324 10 S s
213 -0.948906 8 C s 340 -0.928723 15 H s
216 -0.911336 8 C pz 208 -0.881283 8 C pz
210 -0.879959 8 C px 330 -0.884325 14 H s
68 0.840024 3 C s 99 0.817063 4 C py
Vector 247 Occ=0.000000D+00 E= 3.073876D+00
MO Center= -4.0D-01, 1.6D+00, -1.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 4.647924 14 H s 97 4.343364 4 C s
72 4.281124 3 C s 43 -3.831378 2 O s
70 3.743834 3 C py 99 -3.677170 4 C py
300 -3.415968 11 H s 213 2.987811 8 C s
39 -2.930649 2 O s 69 -2.939619 3 C px
Vector 248 Occ=0.000000D+00 E= 3.160245D+00
MO Center= -1.8D-01, 2.2D-01, -7.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.288651 8 C s 184 5.103016 7 C s
72 5.046543 3 C s 159 4.511134 6 C s
186 2.838513 7 C py 68 2.821440 3 C s
350 2.758341 16 H s 213 -2.570316 8 C s
340 -2.537549 15 H s 215 -2.509521 8 C py
Vector 249 Occ=0.000000D+00 E= 3.177818D+00
MO Center= 8.7D-02, -8.5D-02, 4.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.998559 7 C s 186 4.962400 7 C py
213 -4.961374 8 C s 68 4.357308 3 C s
214 -4.092461 8 C px 155 -3.862223 6 C s
39 3.842374 2 O s 350 3.677734 16 H s
72 2.740395 3 C s 216 -2.699566 8 C pz
Vector 250 Occ=0.000000D+00 E= 3.218686D+00
MO Center= -1.1D+00, 1.0D+00, -6.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.262038 3 C s 97 -5.683148 4 C s
39 4.078940 2 O s 99 4.037642 4 C py
10 3.869208 1 C s 217 -3.831293 8 C s
72 3.433313 3 C s 159 3.197710 6 C s
126 2.972311 5 C s 70 -2.851480 3 C py
Vector 251 Occ=0.000000D+00 E= 3.239020D+00
MO Center= -6.3D-01, 8.2D-01, -3.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.035742 3 C s 39 4.628347 2 O s
97 -4.516979 4 C s 72 4.378320 3 C s
217 -3.563535 8 C s 43 -3.079357 2 O s
10 2.693291 1 C s 126 2.566429 5 C s
99 2.462380 4 C py 69 2.270250 3 C px
Vector 252 Occ=0.000000D+00 E= 3.279437D+00
MO Center= -6.8D-01, 7.0D-01, -4.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.398572 2 O s 184 2.697587 7 C s
320 2.578626 13 H s 10 -2.046720 1 C s
155 -1.491123 6 C s 213 -1.455956 8 C s
186 1.213698 7 C py 14 1.090590 1 C s
97 -1.025801 4 C s 300 1.026560 11 H s
Vector 253 Occ=0.000000D+00 E= 3.288061D+00
MO Center= -9.4D-01, 7.6D-01, -5.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.744804 2 O s 10 -3.761193 1 C s
72 -3.438170 3 C s 310 3.360394 12 H s
320 3.133313 13 H s 242 3.037719 9 O s
246 -1.867546 9 O s 14 1.842225 1 C s
217 1.737858 8 C s 101 -1.657446 4 C s
Vector 254 Occ=0.000000D+00 E= 3.291472D+00
MO Center= 1.6D-02, 3.3D-01, 6.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -1.998115 9 O s 184 1.884716 7 C s
72 1.642867 3 C s 217 -1.465393 8 C s
213 -1.452992 8 C s 155 -1.325293 6 C s
97 -1.263034 4 C s 126 1.268320 5 C s
214 -0.884297 8 C px 188 -0.856585 7 C s
Vector 255 Occ=0.000000D+00 E= 3.302433D+00
MO Center= -1.9D+00, 1.4D+00, -1.2D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.459329 7 C s 213 -3.073418 8 C s
155 -2.437561 6 C s 126 2.396209 5 C s
97 -2.147645 4 C s 242 -1.991912 9 O s
186 1.833574 7 C py 10 -1.771461 1 C s
72 1.691433 3 C s 310 1.635101 12 H s
Vector 256 Occ=0.000000D+00 E= 3.312443D+00
MO Center= -1.2D+00, 9.9D-01, -5.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.109823 7 C s 213 -3.968093 8 C s
242 -3.506637 9 O s 155 -3.169556 6 C s
126 3.128444 5 C s 97 -2.689029 4 C s
186 2.469058 7 C py 214 -2.142520 8 C px
72 2.010336 3 C s 274 -2.004323 10 S s
Vector 257 Occ=0.000000D+00 E= 3.367257D+00
MO Center= -1.1D-01, 2.5D-01, -4.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.983514 5 C s 97 -6.924938 4 C s
184 4.808202 7 C s 68 4.472937 3 C s
99 3.844641 4 C py 72 3.343088 3 C s
127 -3.124934 5 C px 330 -2.673966 14 H s
122 -2.608395 5 C s 213 -2.398339 8 C s
Vector 258 Occ=0.000000D+00 E= 3.416544D+00
MO Center= -9.6D-01, 4.5D-01, -5.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.437378 9 O s 213 2.883958 8 C s
155 -2.386481 6 C s 320 -2.397567 13 H s
310 -2.366282 12 H s 340 2.151573 15 H s
39 -1.935190 2 O s 6 1.864233 1 C s
14 -1.832721 1 C s 70 1.734927 3 C py
Vector 259 Occ=0.000000D+00 E= 3.448247D+00
MO Center= -4.7D-01, 6.2D-01, -2.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.375391 8 C s 126 -2.041526 5 C s
242 1.799208 9 O s 184 -1.726166 7 C s
159 -1.492343 6 C s 155 1.298646 6 C s
274 1.280685 10 S s 186 -1.025569 7 C py
216 0.906311 8 C pz 97 0.870129 4 C s
Vector 260 Occ=0.000000D+00 E= 3.458107D+00
MO Center= -4.5D-02, 3.1D-01, 1.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.417558 9 O s 155 4.908361 6 C s
184 -3.901341 7 C s 213 3.487927 8 C s
186 -3.086443 7 C py 214 2.132807 8 C px
39 2.046078 2 O s 68 -1.781554 3 C s
157 1.721051 6 C py 97 -1.608452 4 C s
Vector 261 Occ=0.000000D+00 E= 3.473131D+00
MO Center= 3.8D-01, 3.1D-01, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.692443 6 C s 217 -4.590526 8 C s
155 -4.322372 6 C s 72 4.108930 3 C s
126 3.993354 5 C s 213 -2.900100 8 C s
74 -2.698274 3 C py 68 2.656761 3 C s
330 -2.290665 14 H s 188 -2.261155 7 C s
Vector 262 Occ=0.000000D+00 E= 3.484587D+00
MO Center= -9.9D-02, 5.7D-01, -3.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.375961 3 C s 217 -6.274590 8 C s
97 -5.766654 4 C s 159 5.027571 6 C s
155 -3.347422 6 C s 188 -3.114076 7 C s
74 -2.998087 3 C py 340 2.346034 15 H s
184 2.053364 7 C s 93 1.796335 4 C s
Vector 263 Occ=0.000000D+00 E= 3.491872D+00
MO Center= -1.3D-02, -1.0D-01, -8.1D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.989907 3 C s 217 -2.973205 8 C s
155 -2.210946 6 C s 159 2.089087 6 C s
188 -1.534704 7 C s 74 -1.130285 3 C py
97 -1.035505 4 C s 196 0.998450 7 C dyz
202 -0.915377 7 C dyz 219 -0.886829 8 C py
Vector 264 Occ=0.000000D+00 E= 3.498195D+00
MO Center= -3.3D-01, 6.7D-02, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.933888 6 C s 68 7.267448 3 C s
242 -6.328239 9 O s 97 -4.815598 4 C s
184 3.353575 7 C s 213 2.448902 8 C s
10 2.431315 1 C s 69 2.245577 3 C px
98 2.228197 4 C px 127 -2.110128 5 C px
Vector 265 Occ=0.000000D+00 E= 3.519340D+00
MO Center= -3.3D-01, 4.5D-01, -1.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.580087 4 C s 184 -3.345648 7 C s
242 3.258040 9 O s 213 2.586476 8 C s
10 -2.305707 1 C s 246 -1.844958 9 O s
155 -1.623490 6 C s 69 -1.503844 3 C px
171 -1.272578 6 C dxz 199 -1.199246 7 C dxy
Vector 266 Occ=0.000000D+00 E= 3.546873D+00
MO Center= 1.7D-03, 7.9D-01, 4.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.846959 4 C s 213 -3.162010 8 C s
159 2.580351 6 C s 350 2.426536 16 H s
217 -2.217008 8 C s 215 -2.187746 8 C py
39 -2.083073 2 O s 99 -1.989892 4 C py
127 1.967754 5 C px 186 1.933892 7 C py
Vector 267 Occ=0.000000D+00 E= 3.552497D+00
MO Center= 8.7D-02, 8.8D-02, 6.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.450819 7 C s 97 -1.931904 4 C s
242 -1.717118 9 O s 214 -1.354716 8 C px
69 1.204167 3 C px 39 1.008786 2 O s
213 -0.950841 8 C s 156 0.879289 6 C px
68 0.753581 3 C s 127 -0.753614 5 C px
Vector 268 Occ=0.000000D+00 E= 3.569693D+00
MO Center= -4.6D-01, 7.3D-01, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.191792 7 C s 97 -5.418717 4 C s
213 -4.206242 8 C s 242 -4.095617 9 O s
155 -4.061807 6 C s 68 3.779883 3 C s
214 -3.293539 8 C px 186 2.894564 7 C py
126 2.095833 5 C s 216 -2.001178 8 C pz
Vector 269 Occ=0.000000D+00 E= 3.571513D+00
MO Center= -2.4D-01, 2.6D-01, -1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.042115 7 C s 242 -6.004074 9 O s
213 -5.599451 8 C s 186 5.007626 7 C py
214 -4.984782 8 C px 97 -4.882169 4 C s
155 -4.494348 6 C s 216 -3.358850 8 C pz
68 3.207876 3 C s 159 -2.554854 6 C s
Vector 270 Occ=0.000000D+00 E= 3.579163D+00
MO Center= -2.2D-01, 3.0D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.753972 4 C s 71 -0.963097 3 C pz
231 0.918201 8 C dyz 225 -0.905988 8 C dyz
80 0.879530 3 C dyz 72 0.858777 3 C s
83 0.667419 3 C dxy 98 -0.637995 4 C px
202 -0.624338 7 C dyz 77 -0.617821 3 C dxy
Vector 271 Occ=0.000000D+00 E= 3.621707D+00
MO Center= 6.6D-02, 4.6D-02, 6.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.894501 5 C s 97 -4.786744 4 C s
39 4.445363 2 O s 213 -4.315335 8 C s
155 -3.224795 6 C s 70 -2.749154 3 C py
214 -2.756160 8 C px 242 -2.619266 9 O s
68 2.138236 3 C s 99 2.110976 4 C py
Vector 272 Occ=0.000000D+00 E= 3.636368D+00
MO Center= -1.5D+00, 1.3D+00, -8.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -8.118278 8 C s 39 7.680388 2 O s
126 7.227657 5 C s 155 -6.004181 6 C s
184 5.999504 7 C s 68 5.772959 3 C s
242 -5.339196 9 O s 97 -5.140216 4 C s
99 4.205396 4 C py 70 -3.949030 3 C py
Vector 273 Occ=0.000000D+00 E= 3.678738D+00
MO Center= -2.3D+00, 1.6D+00, -1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 3.379565 13 H s 9 3.043895 1 C pz
310 -2.821823 12 H s 213 -2.440812 8 C s
13 2.333238 1 C pz 39 -1.878649 2 O s
28 -1.854886 1 C dyz 126 1.637244 5 C s
159 -1.354141 6 C s 328 1.336414 13 H pz
Vector 274 Occ=0.000000D+00 E= 3.686271D+00
MO Center= -1.0D+00, 6.4D-01, -6.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.029604 8 C s 126 -5.759627 5 C s
155 4.758265 6 C s 68 -4.271843 3 C s
184 -3.947951 7 C s 39 3.749510 2 O s
97 3.188835 4 C s 350 -3.072581 16 H s
99 -2.866067 4 C py 159 2.647604 6 C s
Vector 275 Occ=0.000000D+00 E= 3.697994D+00
MO Center= -5.1D-02, 7.8D-02, -1.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.924249 6 C s 70 -5.019277 3 C py
39 3.672500 2 O s 217 -3.424786 8 C s
43 3.220612 2 O s 74 -3.212529 3 C py
157 2.902358 6 C py 242 -2.847911 9 O s
214 -2.624754 8 C px 99 2.607367 4 C py
Vector 276 Occ=0.000000D+00 E= 3.712780D+00
MO Center= 2.8D-01, 1.3D-01, 2.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.944851 6 C s 39 1.605049 2 O s
97 -1.361565 4 C s 126 1.353342 5 C s
69 0.995164 3 C px 115 -0.972895 4 C dyz
68 0.965727 3 C s 70 -0.944544 3 C py
101 -0.919260 4 C s 99 0.914335 4 C py
Vector 277 Occ=0.000000D+00 E= 3.720243D+00
MO Center= 1.5D-01, 1.8D-01, 1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 0.996060 8 C dyz 225 -0.913194 8 C dyz
68 -0.899791 3 C s 138 -0.887176 5 C dyz
144 0.887959 5 C dyz 228 -0.883965 8 C dxy
97 0.762279 4 C s 86 0.697738 3 C dyz
222 0.630516 8 C dxy 80 -0.620918 3 C dyz
Vector 278 Occ=0.000000D+00 E= 3.740607D+00
MO Center= 4.6D-02, 3.8D-01, 7.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.315880 4 C s 68 14.692159 3 C s
126 10.957397 5 C s 155 -9.650722 6 C s
184 7.722687 7 C s 213 -5.738633 8 C s
99 5.642258 4 C py 69 5.149436 3 C px
214 -4.666149 8 C px 127 -4.251346 5 C px
Vector 279 Occ=0.000000D+00 E= 3.761989D+00
MO Center= 2.3D-01, 1.2D-01, 1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.224257 3 C s 97 -4.189608 4 C s
213 -3.670310 8 C s 126 2.912971 5 C s
155 -2.822863 6 C s 184 2.568793 7 C s
186 2.068346 7 C py 157 -1.504335 6 C py
10 1.415538 1 C s 98 1.362364 4 C px
Vector 280 Occ=0.000000D+00 E= 3.766869D+00
MO Center= -9.6D-02, 3.2D-01, -2.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.745294 3 C s 184 -3.558023 7 C s
155 3.462774 6 C s 68 2.925115 3 C s
217 -2.752604 8 C s 10 2.082578 1 C s
160 -1.867591 6 C px 330 -1.850492 14 H s
188 -1.738061 7 C s 274 1.737151 10 S s
Vector 281 Occ=0.000000D+00 E= 3.775124D+00
MO Center= -5.5D-02, 3.3D-01, 3.4D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.213770 6 C s 126 6.165407 5 C s
157 -2.448973 6 C py 159 -2.460275 6 C s
217 2.384043 8 C s 72 -2.313387 3 C s
97 -2.301971 4 C s 127 -1.993300 5 C px
74 1.877270 3 C py 86 -1.837561 3 C dyz
Vector 282 Occ=0.000000D+00 E= 3.780615D+00
MO Center= -2.9D-02, 4.2D-01, 1.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -12.573778 6 C s 126 11.838235 5 C s
184 7.071076 7 C s 97 -6.419493 4 C s
68 6.285928 3 C s 213 -5.664221 8 C s
157 -4.318306 6 C py 72 -4.251909 3 C s
99 4.139366 4 C py 186 3.858048 7 C py
Vector 283 Occ=0.000000D+00 E= 3.826494D+00
MO Center= -6.3D-02, 5.2D-01, 1.8D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.081317 8 C s 68 -4.789104 3 C s
184 -4.499092 7 C s 340 -4.132946 15 H s
217 -3.925387 8 C s 330 3.863536 14 H s
39 -3.301957 2 O s 155 2.811936 6 C s
10 2.755992 1 C s 70 2.642772 3 C py
Vector 284 Occ=0.000000D+00 E= 3.851123D+00
MO Center= -1.4D+00, 1.0D+00, -7.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.034124 2 O s 72 5.938131 3 C s
213 -5.693762 8 C s 68 5.638676 3 C s
155 -5.618698 6 C s 184 5.584248 7 C s
126 5.391999 5 C s 97 -4.676463 4 C s
70 -4.343316 3 C py 242 -4.271840 9 O s
Vector 285 Occ=0.000000D+00 E= 3.860550D+00
MO Center= -7.9D-02, 2.7D-01, 3.6D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.763536 3 C s 213 -5.771667 8 C s
155 -4.829348 6 C s 126 4.748276 5 C s
184 4.644885 7 C s 97 -4.018996 4 C s
72 3.364335 3 C s 39 2.863783 2 O s
214 -2.852184 8 C px 70 -2.547380 3 C py
Vector 286 Occ=0.000000D+00 E= 3.892579D+00
MO Center= 1.0D-02, -1.3D-01, 2.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.186782 8 C s 126 -5.955493 5 C s
68 -5.422479 3 C s 97 5.085876 4 C s
70 5.039422 3 C py 155 4.998624 6 C s
217 4.644280 8 C s 184 -4.190728 7 C s
72 -3.501793 3 C s 274 -3.508418 10 S s
Vector 287 Occ=0.000000D+00 E= 3.901140D+00
MO Center= 1.3D+00, -2.2D+00, 1.6D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.387896 6 C s 213 -6.064252 8 C s
217 -4.613053 8 C s 184 4.264905 7 C s
68 3.752264 3 C s 97 -3.562262 4 C s
155 -2.984939 6 C s 101 -2.842167 4 C s
126 2.746129 5 C s 132 2.388476 5 C py
Vector 288 Occ=0.000000D+00 E= 3.917725D+00
MO Center= 4.3D-01, -2.9D-01, 4.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.965868 10 S s 126 -2.209007 5 C s
160 -2.006033 6 C px 274 1.777526 10 S s
161 1.764330 6 C py 157 1.727532 6 C py
266 1.711650 10 S s 159 -1.666034 6 C s
68 1.439266 3 C s 162 -1.192918 6 C pz
Vector 289 Occ=0.000000D+00 E= 3.927316D+00
MO Center= 3.6D-01, -4.4D-01, 4.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.529590 10 S s 68 3.236074 3 C s
266 2.314186 10 S s 184 2.135566 7 C s
213 -2.091565 8 C s 159 -1.897890 6 C s
14 -1.507953 1 C s 228 1.398459 8 C dxy
214 -1.359965 8 C px 160 -1.297517 6 C px
Vector 290 Occ=0.000000D+00 E= 3.954021D+00
MO Center= 5.6D-01, -4.2D-01, 5.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.643040 8 C s 213 3.495919 8 C s
184 -3.252702 7 C s 14 -2.703205 1 C s
122 2.511000 5 C s 143 2.504422 5 C dyy
155 2.364438 6 C s 274 -2.350681 10 S s
98 -2.259477 4 C px 156 -2.232252 6 C px
Vector 291 Occ=0.000000D+00 E= 3.969308D+00
MO Center= -2.6D+00, 1.8D+00, -1.5D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.173867 8 C s 159 -1.014063 6 C s
68 -0.799785 3 C s 199 -0.772975 7 C dxy
161 -0.763345 6 C py 274 -0.721026 10 S s
185 -0.707784 7 C px 160 0.634336 6 C px
305 -0.636382 11 H pz 70 0.626659 3 C py
Vector 292 Occ=0.000000D+00 E= 3.976848D+00
MO Center= -2.2D-01, 4.6D-01, 1.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.974986 3 C s 213 -9.242198 8 C s
155 -6.890831 6 C s 184 6.801415 7 C s
97 -6.693336 4 C s 126 6.082553 5 C s
70 -4.930202 3 C py 214 -4.289079 8 C px
242 -3.774116 9 O s 215 -3.675000 8 C py
Vector 293 Occ=0.000000D+00 E= 3.990530D+00
MO Center= -4.2D-01, -2.8D-01, -6.1D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.771590 5 C s 184 3.567988 7 C s
215 3.578042 8 C py 155 -3.334580 6 C s
10 3.018984 1 C s 97 -2.652139 4 C s
70 2.585869 3 C py 185 -1.938927 7 C px
14 1.900764 1 C s 157 -1.852333 6 C py
Vector 294 Occ=0.000000D+00 E= 4.027685D+00
MO Center= 8.7D-02, -4.6D-01, 4.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.780576 5 C s 155 -4.013152 6 C s
97 -3.255210 4 C s 242 3.007544 9 O s
127 -2.274306 5 C px 68 2.125818 3 C s
266 2.046688 10 S s 170 1.994475 6 C dxy
172 1.805370 6 C dyy 99 1.789462 4 C py
Vector 295 Occ=0.000000D+00 E= 4.083738D+00
MO Center= -2.7D+00, 1.5D+00, -1.5D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.064644 10 S s 217 -0.929104 8 C s
323 0.785828 13 H px 160 -0.769410 6 C px
68 -0.696784 3 C s 242 0.686273 9 O s
326 -0.661675 13 H px 161 0.654987 6 C py
318 0.618676 12 H pz 315 -0.599149 12 H pz
Vector 296 Occ=0.000000D+00 E= 4.100119D+00
MO Center= -4.3D-01, 7.6D-01, -2.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.187289 3 C s 155 6.036049 6 C s
68 -5.520961 3 C s 213 5.413326 8 C s
217 -4.910856 8 C s 184 -4.732537 7 C s
126 -3.632164 5 C s 101 3.611850 4 C s
188 -3.445276 7 C s 97 3.396167 4 C s
Vector 297 Occ=0.000000D+00 E= 4.119339D+00
MO Center= 5.3D-01, 9.1D-01, 3.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -9.044543 8 C s 68 8.804918 3 C s
155 -8.491287 6 C s 184 7.385925 7 C s
126 6.410993 5 C s 97 -5.671445 4 C s
70 -3.811146 3 C py 72 3.786919 3 C s
215 -3.246978 8 C py 83 -3.115350 3 C dxy
Vector 298 Occ=0.000000D+00 E= 4.127274D+00
MO Center= 4.7D-01, 9.3D-01, 3.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.696842 3 C s 155 -8.447836 6 C s
213 -8.270819 8 C s 184 7.295837 7 C s
126 6.348948 5 C s 97 -5.870065 4 C s
70 -3.429337 3 C py 215 -2.779670 8 C py
99 2.738159 4 C py 214 -2.692337 8 C px
Vector 299 Occ=0.000000D+00 E= 4.162150D+00
MO Center= 7.1D-01, -5.8D-01, 4.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.895854 3 C s 155 -4.616715 6 C s
213 -4.612451 8 C s 184 3.870867 7 C s
126 3.469098 5 C s 97 -2.966647 4 C s
70 -2.020026 3 C py 99 1.589165 4 C py
186 1.558212 7 C py 214 -1.526942 8 C px
Vector 300 Occ=0.000000D+00 E= 4.172702D+00
MO Center= 7.2D-01, 1.4D-01, 4.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 1.009682 6 C px 274 -0.788898 10 S s
267 -0.730209 10 S s 217 0.643947 8 C s
355 0.642681 16 H pz 266 -0.635966 10 S s
72 -0.603137 3 C s 202 -0.579294 7 C dyz
213 0.578632 8 C s 335 -0.576292 14 H pz
Vector 301 Occ=0.000000D+00 E= 4.191028D+00
MO Center= -9.0D-01, 1.0D+00, -4.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.084257 3 C s 155 -3.020136 6 C s
97 -2.702782 4 C s 64 -2.563990 3 C s
151 2.209591 6 C s 274 -2.211175 10 S s
126 2.175734 5 C s 72 2.154845 3 C s
180 -2.032762 7 C s 242 1.956188 9 O s
Vector 302 Occ=0.000000D+00 E= 4.224750D+00
MO Center= -4.8D-01, 6.0D-01, -2.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.860732 4 C s 184 -8.795175 7 C s
155 6.962152 6 C s 126 -6.033934 5 C s
68 -5.351610 3 C s 213 5.011007 8 C s
114 -4.240778 4 C dyy 330 4.185677 14 H s
93 -3.429977 4 C s 340 -2.892744 15 H s
Vector 303 Occ=0.000000D+00 E= 4.238707D+00
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.369143 4 C s 126 -2.152571 5 C s
184 -2.076913 7 C s 68 -2.007887 3 C s
155 1.750306 6 C s 10 -1.678396 1 C s
340 -1.659709 15 H s 213 1.435035 8 C s
114 -1.423151 4 C dyy 330 1.358168 14 H s
Vector 304 Occ=0.000000D+00 E= 4.259070D+00
MO Center= -5.7D-01, 3.1D-01, -3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.525543 5 C s 97 -6.044924 4 C s
155 -5.440847 6 C s 184 4.610273 7 C s
159 4.020165 6 C s 213 -3.351381 8 C s
217 -2.553556 8 C s 68 2.406987 3 C s
122 -2.307497 5 C s 180 -2.032217 7 C s
Vector 305 Occ=0.000000D+00 E= 4.272760D+00
MO Center= -8.0D-01, 6.9D-01, -4.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.409936 5 C s 97 -5.063144 4 C s
155 -4.400868 6 C s 122 -3.462956 5 C s
68 3.356104 3 C s 340 3.020174 15 H s
213 -2.961035 8 C s 350 -2.734110 16 H s
140 -2.420723 5 C dxx 157 -2.266291 6 C py
Vector 306 Occ=0.000000D+00 E= 4.287175D+00
MO Center= 9.4D-02, -8.3D-02, 1.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.508206 6 C s 217 -4.098440 8 C s
184 3.298828 7 C s 242 -2.994085 9 O s
267 -2.799239 10 S s 266 -2.673041 10 S s
74 -2.426351 3 C py 68 -2.403116 3 C s
72 2.388969 3 C s 84 -2.041962 3 C dxz
Vector 307 Occ=0.000000D+00 E= 4.300749D+00
MO Center= -9.0D-01, 5.2D-01, -5.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.155280 6 C s 217 -5.074370 8 C s
126 4.828362 5 C s 97 -4.482974 4 C s
72 3.749838 3 C s 350 -2.879446 16 H s
155 -2.820838 6 C s 114 2.780220 4 C dyy
330 -2.792030 14 H s 122 -2.775295 5 C s
Vector 308 Occ=0.000000D+00 E= 4.322261D+00
MO Center= 1.2D+00, -2.1D-01, 9.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.501483 7 C s 97 5.051255 4 C s
68 -3.973275 3 C s 213 3.445990 8 C s
266 -3.162566 10 S s 267 -3.133414 10 S s
161 -2.571652 6 C py 159 -2.544935 6 C s
217 2.274150 8 C s 128 -2.233806 5 C py
Vector 309 Occ=0.000000D+00 E= 4.357593D+00
MO Center= 4.6D-01, -7.7D-02, 3.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.020586 6 C s 126 7.681764 5 C s
184 6.344485 7 C s 97 -5.624768 4 C s
213 -5.329771 8 C s 180 -4.777396 7 C s
93 4.663504 4 C s 122 -4.615332 5 C s
151 4.560392 6 C s 72 4.518208 3 C s
Vector 310 Occ=0.000000D+00 E= 4.393827D+00
MO Center= -3.0D-01, -3.8D-02, -1.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.612949 6 C s 217 4.263706 8 C s
159 -3.872545 6 C s 39 3.820476 2 O s
70 -2.936083 3 C py 184 -2.687323 7 C s
213 -2.680418 8 C s 72 -2.370450 3 C s
340 -2.256904 15 H s 185 -2.216241 7 C px
Vector 311 Occ=0.000000D+00 E= 4.426424D+00
MO Center= -1.8D+00, 1.0D+00, -9.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.427796 1 C s 155 4.027327 6 C s
72 3.437974 3 C s 39 -3.105779 2 O s
43 -3.088758 2 O s 14 2.613216 1 C s
126 -2.532269 5 C s 215 2.449332 8 C py
101 2.135942 4 C s 70 1.904805 3 C py
Vector 312 Occ=0.000000D+00 E= 4.466982D+00
MO Center= 2.7D-01, 9.6D-02, 2.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.211134 4 C s 217 5.811802 8 C s
68 5.654397 3 C s 72 -5.620956 3 C s
155 3.605257 6 C s 93 3.362917 4 C s
340 3.107708 15 H s 201 -3.071868 7 C dyy
188 3.033374 7 C s 350 2.864456 16 H s
Vector 313 Occ=0.000000D+00 E= 4.489336D+00
MO Center= 7.7D-01, 1.2D+00, 5.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -5.739379 5 C py 98 5.658805 4 C px
184 -5.100289 7 C s 70 4.791761 3 C py
72 -4.031582 3 C s 100 3.603215 4 C pz
157 -3.583729 6 C py 156 -3.538162 6 C px
185 -3.093590 7 C px 99 -2.866495 4 C py
Vector 314 Occ=0.000000D+00 E= 4.551701D+00
MO Center= -7.5D-02, -4.8D-01, -6.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.742918 8 C s 340 -5.036969 15 H s
142 4.440631 5 C dxz 72 4.235155 3 C s
159 -4.178073 6 C s 330 3.876123 14 H s
114 -3.841601 4 C dyy 141 3.340848 5 C dxy
101 3.250615 4 C s 185 3.179005 7 C px
Vector 315 Occ=0.000000D+00 E= 4.586052D+00
MO Center= 3.4D-01, -3.0D-02, 2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 4.344247 14 H s 155 3.854258 6 C s
114 -3.764866 4 C dyy 72 -3.630266 3 C s
170 -3.235664 6 C dxy 215 3.119596 8 C py
340 -3.003810 15 H s 69 2.843161 3 C px
185 -2.855948 7 C px 83 -2.754752 3 C dxy
Vector 316 Occ=0.000000D+00 E= 4.642590D+00
MO Center= -1.4D+00, 1.2D+00, -8.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.215474 8 C s 70 4.002867 3 C py
10 3.685612 1 C s 83 3.644208 3 C dxy
215 3.124546 8 C py 228 2.957004 8 C dxy
230 -2.770211 8 C dyy 72 2.545957 3 C s
170 -2.424945 6 C dxy 43 -2.399927 2 O s
Vector 317 Occ=0.000000D+00 E= 4.723436D+00
MO Center= -6.3D-01, 9.6D-01, -3.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.464030 3 C s 83 -4.998630 3 C dxy
230 4.838936 8 C dyy 93 4.438976 4 C s
122 -4.055572 5 C s 209 3.924441 8 C s
98 3.844851 4 C px 97 -3.650557 4 C s
64 -3.628573 3 C s 128 -3.622117 5 C py
Vector 318 Occ=0.000000D+00 E= 4.879404D+00
MO Center= 4.3D-01, 5.7D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.257635 3 C s 217 -5.958722 8 C s
97 4.689923 4 C s 159 3.526345 6 C s
188 -3.326218 7 C s 184 -3.153920 7 C s
350 2.947827 16 H s 83 2.700199 3 C dxy
160 -2.402510 6 C px 74 -2.378222 3 C py
Vector 319 Occ=0.000000D+00 E= 4.930696D+00
MO Center= 2.9D-01, 6.0D-02, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.449331 15 H s 68 3.533849 3 C s
142 -3.418540 5 C dxz 141 -3.074937 5 C dxy
330 -2.759878 14 H s 114 2.459431 4 C dyy
126 -2.381954 5 C s 43 -2.295473 2 O s
213 2.202849 8 C s 155 -2.076362 6 C s
Vector 320 Occ=0.000000D+00 E= 5.131165D+00
MO Center= 4.1D-01, 1.9D-02, 2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.672237 6 C s 217 -3.484932 8 C s
74 -2.540022 3 C py 161 2.325812 6 C py
103 2.287572 4 C py 68 2.273989 3 C s
201 2.264702 7 C dyy 274 2.219715 10 S s
170 2.082296 6 C dxy 190 -1.994409 7 C py
Vector 321 Occ=0.000000D+00 E= 5.153682D+00
MO Center= -2.7D+00, 1.6D+00, -1.5D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.168456 1 C pz 22 -1.113432 1 C dyz
72 -0.839488 3 C s 310 -0.801568 12 H s
325 0.743630 13 H pz 320 0.678089 13 H s
19 0.634682 1 C dxy 7 -0.622460 1 C px
313 -0.594322 12 H px 311 0.584789 12 H s
Vector 322 Occ=0.000000D+00 E= 5.205897D+00
MO Center= -1.5D+00, 2.0D+00, -9.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.505139 3 C s 38 1.290135 2 O pz
34 -1.009140 2 O pz 217 -1.011221 8 C s
42 -1.003728 2 O pz 188 -0.730465 7 C s
36 -0.722410 2 O px 75 -0.722168 3 C pz
160 -0.699721 6 C px 46 0.671405 2 O pz
Vector 323 Occ=0.000000D+00 E= 5.222123D+00
MO Center= -2.5D+00, 2.2D+00, -1.4D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.689140 3 C py 39 -1.598599 2 O s
8 -1.493156 1 C py 213 1.334257 8 C s
300 1.155991 11 H s 215 1.126358 8 C py
68 -1.072436 3 C s 16 1.010059 1 C py
304 -0.890408 11 H py 19 0.825805 1 C dxy
Vector 324 Occ=0.000000D+00 E= 5.234765D+00
MO Center= 3.7D-01, -3.7D-01, 2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.889558 3 C s 217 -2.645850 8 C s
188 -1.830674 7 C s 182 -1.444599 7 C py
219 -1.440823 8 C py 101 1.408283 4 C s
131 1.292943 5 C px 211 -1.214927 8 C py
94 -1.201186 4 C px 130 -1.134919 5 C s
Vector 325 Occ=0.000000D+00 E= 5.301657D+00
MO Center= 6.3D-02, 7.6D-01, 9.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.462124 3 C s 217 -3.174874 8 C s
114 2.968006 4 C dyy 142 -2.319429 5 C dxz
340 2.297993 15 H s 330 -2.167949 14 H s
140 -2.131982 5 C dxx 83 2.041761 3 C dxy
188 -2.005937 7 C s 93 1.670136 4 C s
Vector 326 Occ=0.000000D+00 E= 5.306958D+00
MO Center= -1.3D+00, -1.5D-01, -8.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.092825 3 C s 217 -1.901710 8 C s
114 1.671950 4 C dyy 83 1.398724 3 C dxy
142 -1.371821 5 C dxz 213 1.316531 8 C s
340 1.275483 15 H s 330 -1.229195 14 H s
184 -1.203296 7 C s 241 -1.189291 9 O pz
Vector 327 Occ=0.000000D+00 E= 5.362789D+00
MO Center= 3.4D-01, 1.4D-02, 2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.945616 3 C s 217 -3.316806 8 C s
124 2.601799 5 C py 112 2.045277 4 C dxy
188 -1.993724 7 C s 153 1.874678 6 C py
94 -1.800127 4 C px 97 -1.757898 4 C s
101 1.726632 4 C s 181 1.731124 7 C px
Vector 328 Occ=0.000000D+00 E= 5.626406D+00
MO Center= -1.6D+00, 7.7D-02, -1.0D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.129264 3 C py 72 3.380094 3 C s
215 3.109726 8 C py 217 -2.898930 8 C s
10 2.812115 1 C s 43 -2.272556 2 O s
159 2.010772 6 C s 99 -1.915256 4 C py
213 1.849590 8 C s 39 -1.840278 2 O s
Vector 329 Occ=0.000000D+00 E= 5.710837D+00
MO Center= -1.4D+00, 1.3D+00, -8.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.297051 4 C s 215 -3.605403 8 C py
69 -3.267938 3 C px 126 -2.959405 5 C s
184 -2.584840 7 C s 185 2.283619 7 C px
71 -2.160333 3 C pz 155 2.034536 6 C s
217 1.949609 8 C s 98 -1.910515 4 C px
Vector 330 Occ=0.000000D+00 E= 6.078270D+00
MO Center= -1.2D+00, 1.8D+00, -7.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.932118 8 C s 97 3.426543 4 C s
83 2.782790 3 C dxy 70 2.761164 3 C py
184 -2.727424 7 C s 68 -2.554230 3 C s
214 2.338290 8 C px 126 -1.976296 5 C s
159 1.828920 6 C s 86 1.776993 3 C dyz
Vector 331 Occ=0.000000D+00 E= 6.483910D+00
MO Center= -1.6D+00, -4.5D-01, -1.0D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.606435 4 C s 68 4.496620 3 C s
184 4.242680 7 C s 72 -3.799849 3 C s
155 -3.625667 6 C s 217 3.304977 8 C s
126 3.261754 5 C s 213 -3.263644 8 C s
229 -3.000777 8 C dxz 83 -2.945095 3 C dxy
Vector 332 Occ=0.000000D+00 E= 7.049395D+00
MO Center= -1.9D+00, -5.6D-01, -1.2D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 1.561080 9 O dyz 251 -0.918839 9 O dxy
260 -0.821856 9 O dyz 257 0.474836 9 O dxy
159 0.469789 6 C s 231 0.441381 8 C dyz
10 0.428987 1 C s 217 -0.362760 8 C s
252 -0.344822 9 O dxz 14 0.325749 1 C s
Vector 333 Occ=0.000000D+00 E= 7.118749D+00
MO Center= -1.4D+00, 1.8D+00, -9.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.596267 2 O dyz 57 -1.036496 2 O dyz
48 -0.982825 2 O dxy 54 0.619573 2 O dxy
72 0.601561 3 C s 213 -0.581896 8 C s
28 0.559031 1 C dyz 70 -0.439914 3 C py
13 -0.401635 1 C pz 310 0.395324 12 H s
Vector 334 Occ=0.000000D+00 E= 7.192203D+00
MO Center= -1.9D+00, -4.6D-01, -1.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.742622 1 C s 230 1.650703 8 C dyy
83 -1.630435 3 C dxy 228 -1.301256 8 C dxy
97 -1.064200 4 C s 64 -1.053054 3 C s
68 0.986595 3 C s 198 -0.982658 7 C dxx
252 0.986017 9 O dxz 43 -0.973421 2 O s
Vector 335 Occ=0.000000D+00 E= 7.195931D+00
MO Center= -1.5D+00, 1.7D+00, -9.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.955679 2 O dxz 10 -0.809510 1 C s
47 -0.797399 2 O dxx 86 0.787481 3 C dyz
52 0.758132 2 O dzz 55 -0.658143 2 O dxz
230 -0.577390 8 C dyy 53 0.554439 2 O dxx
58 -0.552315 2 O dzz 70 -0.538121 3 C py
Vector 336 Occ=0.000000D+00 E= 7.285146D+00
MO Center= -1.8D+00, -1.7D-01, -1.2D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -0.804753 9 O dzz 250 0.778303 9 O dxx
252 -0.711269 9 O dxz 261 0.593155 9 O dzz
256 -0.561742 9 O dxx 258 0.513488 9 O dxz
51 -0.496582 2 O dyz 254 -0.455297 9 O dyz
227 -0.443330 8 C dxx 86 0.422821 3 C dyz
Vector 337 Occ=0.000000D+00 E= 7.319651D+00
MO Center= -1.4D+00, 2.0D+00, -8.5D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.390911 2 O s 97 -2.507555 4 C s
41 -1.748787 2 O py 93 1.596809 4 C s
84 -1.556138 3 C dxz 82 -1.459316 3 C dxx
64 -1.316053 3 C s 114 1.212902 4 C dyy
69 1.186384 3 C px 126 1.185766 5 C s
Vector 338 Occ=0.000000D+00 E= 7.515756D+00
MO Center= -1.9D+00, -3.5D-01, -1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.197049 3 C s 228 2.058199 8 C dxy
215 -1.482596 8 C py 231 1.361679 8 C dyz
251 -1.020244 9 O dxy 10 -0.997325 1 C s
83 0.958049 3 C dxy 69 -0.952711 3 C px
257 0.953118 9 O dxy 39 -0.899856 2 O s
Vector 339 Occ=0.000000D+00 E= 7.621141D+00
MO Center= -1.8D+00, 2.3D-01, -1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.533045 9 O s 184 -4.061908 7 C s
68 -3.041094 3 C s 214 3.019522 8 C px
155 2.110333 6 C s 227 -1.975268 8 C dxx
97 1.964805 4 C s 216 1.951355 8 C pz
180 1.923400 7 C s 213 1.906686 8 C s
Vector 340 Occ=0.000000D+00 E= 7.695867D+00
MO Center= -1.5D+00, 1.5D+00, -9.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.324765 9 O s 39 -2.819162 2 O s
68 -2.243565 3 C s 85 2.246898 3 C dyy
184 -2.223889 7 C s 209 -2.214522 8 C s
213 2.177320 8 C s 97 2.051156 4 C s
230 -1.897356 8 C dyy 214 1.786219 8 C px
Vector 341 Occ=0.000000D+00 E= 7.745649D+00
MO Center= -1.5D+00, 1.5D+00, -9.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.030119 9 O s 213 -5.001912 8 C s
68 4.904405 3 C s 184 4.155190 7 C s
70 -3.793449 3 C py 39 3.752517 2 O s
214 -3.466891 8 C px 97 -3.321024 4 C s
64 -2.464038 3 C s 155 -2.442383 6 C s
Vector 342 Occ=0.000000D+00 E= 8.763077D+00
MO Center= 8.2D-01, 1.4D-03, 5.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.034918 6 C s 122 3.965525 5 C s
93 2.953981 4 C s 155 2.873255 6 C s
126 2.831141 5 C s 180 2.814642 7 C s
68 2.418732 3 C s 184 1.991031 7 C s
163 -1.861734 6 C dxx 168 -1.867812 6 C dzz
Vector 343 Occ=0.000000D+00 E= 8.880031D+00
MO Center= 2.1D-01, 4.1D-01, 1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.322935 4 C s 68 4.284211 3 C s
180 -3.388773 7 C s 155 -3.028113 6 C s
64 2.902885 3 C s 72 2.743649 3 C s
151 -2.745944 6 C s 97 2.333205 4 C s
108 -1.869960 4 C dyy 110 -1.862521 4 C dzz
Vector 344 Occ=0.000000D+00 E= 8.923818D+00
MO Center= -3.1D-01, -2.1D-02, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 4.797900 8 C s 68 3.782728 3 C s
213 3.335335 8 C s 64 2.878469 3 C s
122 -2.784983 5 C s 180 2.563426 7 C s
184 2.280096 7 C s 221 -2.172092 8 C dxx
224 -2.165518 8 C dyy 226 -2.168258 8 C dzz
Vector 345 Occ=0.000000D+00 E= 8.972102D+00
MO Center= -2.5D+00, 1.9D+00, -1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.277275 1 C s 6 5.334029 1 C s
27 -3.237159 1 C dyy 18 -3.161546 1 C dxx
21 -3.140659 1 C dyy 23 -3.150656 1 C dzz
29 -3.111836 1 C dzz 24 -3.051876 1 C dxx
43 -2.091323 2 O s 14 1.870487 1 C s
Vector 346 Occ=0.000000D+00 E= 9.076384D+00
MO Center= 1.2D-01, 1.8D-01, 9.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.731040 8 C s 126 5.065206 5 C s
68 -4.559771 3 C s 122 3.317538 5 C s
209 3.071832 8 C s 155 -2.684344 6 C s
10 -2.264660 1 C s 151 -2.156660 6 C s
184 -2.086218 7 C s 227 -2.008184 8 C dxx
Vector 347 Occ=0.000000D+00 E= 9.114574D+00
MO Center= 2.3D-01, 1.0D-01, 1.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.417480 7 C s 97 5.363919 4 C s
159 5.390037 6 C s 68 -4.573927 3 C s
155 -4.194899 6 C s 217 -3.435927 8 C s
180 3.205506 7 C s 93 2.910176 4 C s
151 -2.520718 6 C s 64 -2.382930 3 C s
Vector 348 Occ=0.000000D+00 E= 9.214975D+00
MO Center= 3.4D-01, 2.0D-01, 2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.423952 4 C s 126 7.202322 5 C s
213 -7.069204 8 C s 68 6.864795 3 C s
155 -6.672015 6 C s 184 6.580350 7 C s
159 2.528808 6 C s 122 2.271215 5 C s
93 -2.123639 4 C s 217 -1.986857 8 C s
Vector 349 Occ=0.000000D+00 E= 1.249283D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 5.259197 10 S s 267 4.534375 10 S s
264 -3.194055 10 S s 160 -3.064792 6 C px
274 2.980294 10 S s 161 2.651605 6 C py
287 -2.522087 10 S dxx 290 -2.519787 10 S dyy
292 -2.520250 10 S dzz 217 -2.450847 8 C s
Vector 350 Occ=0.000000D+00 E= 1.750518D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.370698 7 C s 273 -1.283386 10 S pz
270 1.124073 10 S pz 72 1.102260 3 C s
280 0.915468 10 S pz 217 -0.893472 8 C s
157 0.866060 6 C py 156 0.831058 6 C px
185 0.814064 7 C px 128 0.766192 5 C py
Vector 351 Occ=0.000000D+00 E= 1.761120D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.600112 5 C s 274 -1.316765 10 S s
217 1.202750 8 C s 271 1.050527 10 S px
160 1.014337 6 C px 97 -0.935019 4 C s
268 -0.913022 10 S px 272 0.895894 10 S py
157 -0.864704 6 C py 72 -0.857099 3 C s
Vector 352 Occ=0.000000D+00 E= 1.788711D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.492703 7 C s 155 -3.015374 6 C s
126 2.914113 5 C s 159 -2.876529 6 C s
213 -2.357733 8 C s 217 1.938443 8 C s
156 1.824165 6 C px 97 -1.795757 4 C s
157 -1.677861 6 C py 186 1.668462 7 C py
Vector 353 Occ=0.000000D+00 E= 1.799828D+01
MO Center= -1.5D+00, 1.4D+00, -9.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 6.528634 2 O s 39 6.310847 2 O s
238 3.783998 9 O s 242 3.436763 9 O s
50 -2.894033 2 O dyy 47 -2.859912 2 O dxx
52 -2.870339 2 O dzz 53 -2.540477 2 O dxx
58 -2.503921 2 O dzz 56 -2.427615 2 O dyy
Vector 354 Occ=0.000000D+00 E= 1.814257D+01
MO Center= -1.8D+00, 4.9D-03, -1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.654086 9 O s 238 6.335591 9 O s
213 4.864520 8 C s 39 -4.747262 2 O s
68 -4.432196 3 C s 184 -3.857187 7 C s
35 -3.625592 2 O s 214 3.069143 8 C px
72 -3.017073 3 C s 97 3.016578 4 C s
Vector 355 Occ=0.000000D+00 E= 3.489020D+01
MO Center= 4.1D-01, 1.1D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.312871 5 C s 126 3.210764 5 C s
180 3.164224 7 C s 68 3.113871 3 C s
213 3.113305 8 C s 184 2.924303 7 C s
93 2.737708 4 C s 10 2.706777 1 C s
97 2.518334 4 C s 151 2.255165 6 C s
Vector 356 Occ=0.000000D+00 E= 3.549570D+01
MO Center= -2.4D+00, 1.7D+00, -1.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.595294 1 C s 6 4.564075 1 C s
2 -4.366051 1 C s 27 -3.356725 1 C dyy
29 -3.247288 1 C dzz 24 -3.198117 1 C dxx
18 -2.673590 1 C dxx 21 -2.678722 1 C dyy
23 -2.681446 1 C dzz 1 2.445770 1 C s
Vector 357 Occ=0.000000D+00 E= 3.595612D+01
MO Center= 5.6D-01, -2.2D-01, 3.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.738073 5 C s 184 -4.705914 7 C s
122 4.032374 5 C s 180 -4.036362 7 C s
118 -3.149692 5 C s 176 3.094757 7 C s
72 2.687380 3 C s 10 -2.454534 1 C s
201 2.420930 7 C dyy 140 -2.346198 5 C dxx
Vector 358 Occ=0.000000D+00 E= 3.601579D+01
MO Center= -1.9D-01, 5.4D-01, -8.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.948292 8 C s 97 -5.101143 4 C s
93 -3.950844 4 C s 209 3.674401 8 C s
184 -3.486545 7 C s 205 -3.246649 8 C s
126 3.135591 5 C s 89 3.106800 4 C s
114 2.593903 4 C dyy 227 -2.554743 8 C dxx
Vector 359 Occ=0.000000D+00 E= 3.625679D+01
MO Center= -1.2D-01, 6.7D-01, -5.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.522015 3 C s 159 -5.984151 6 C s
64 4.207828 3 C s 155 3.910949 6 C s
60 -3.830366 3 C s 97 -3.418379 4 C s
85 -3.308675 3 C dyy 217 3.320444 8 C s
74 3.035739 3 C py 82 -3.024238 3 C dxx
Vector 360 Occ=0.000000D+00 E= 3.632292D+01
MO Center= 5.8D-01, -2.4D-01, 3.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.167042 6 C s 151 4.958355 6 C s
72 -3.648197 3 C s 147 -3.649810 6 C s
217 3.646454 8 C s 159 -2.675743 6 C s
209 -2.664042 8 C s 172 -2.566523 6 C dyy
169 -2.495241 6 C dxx 93 -2.449659 4 C s
Vector 361 Occ=0.000000D+00 E= 3.666538D+01
MO Center= 7.2D-02, 1.8D-01, 6.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.225350 8 C s 97 4.425417 4 C s
184 -4.155318 7 C s 68 -4.112268 3 C s
126 -3.569395 5 C s 155 3.226495 6 C s
159 -3.186173 6 C s 93 2.995500 4 C s
209 2.856123 8 C s 180 -2.705735 7 C s
Vector 362 Occ=0.000000D+00 E= 6.775333D+01
MO Center= -1.8D+00, 2.0D-01, -1.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.539694 9 O s 238 4.211464 9 O s
39 3.694147 2 O s 234 -3.611421 9 O s
35 2.983558 2 O s 31 -2.465937 2 O s
233 2.247259 9 O s 261 -2.205437 9 O dzz
256 -2.194060 9 O dxx 213 2.180832 8 C s
Vector 363 Occ=0.000000D+00 E= 6.852011D+01
MO Center= -1.6D+00, 1.3D+00, -9.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.288496 2 O s 242 -5.646589 9 O s
213 -5.182797 8 C s 68 4.973578 3 C s
35 4.239165 2 O s 184 4.088528 7 C s
31 -3.666460 2 O s 70 -3.502074 3 C py
72 3.389533 3 C s 97 -3.250465 4 C s
Vector 364 Occ=0.000000D+00 E= 1.947623D+02
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 1.950480 10 S s 264 -1.742758 10 S s
262 -1.553833 10 S s 266 1.199118 10 S s
267 1.059455 10 S s 265 0.835849 10 S s
160 -0.743851 6 C px 274 0.732923 10 S s
161 0.643734 6 C py 287 -0.609256 10 S dxx
center of mass
--------------
x = 0.05437410 y = -0.04861788 z = 0.01500549
moments of inertia (a.u.)
------------------
1849.517737637244 899.161472742868 -928.835271196916
899.161472742868 2131.123993855949 508.434231797067
-928.835271196916 508.434231797067 2849.979848854204
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -41.000000 -41.000000 81.000000
1 1 0 0 0.421184 0.214831 0.214831 -0.008478
1 0 1 0 0.631151 0.323057 0.323057 -0.014963
1 0 0 1 0.583542 0.305501 0.305501 -0.027460
2 2 0 0 -65.883989 -454.681130 -454.681130 843.478272
2 1 1 0 1.979518 241.205973 241.205973 -480.432428
2 1 0 1 -6.905461 -254.274647 -254.274647 501.643833
2 0 2 0 -59.762982 -380.187639 -380.187639 700.612296
2 0 1 1 -0.919668 137.421728 137.421728 -275.763125
2 0 0 2 -57.814747 -184.635113 -184.635113 311.455479
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 17
No. of electrons : 82
Alpha electrons : 41
Beta electrons : 41
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 368
number of shells: 156
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 17.0 434
S 1.00 88 21.0 590
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 844
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.934634 3.666513 -2.860529 -0.000846 0.001966 -0.001072
2 O -2.577711 4.075770 -1.599146 0.003579 0.001819 0.002546
3 C -1.161417 2.067166 -0.670276 0.000802 -0.000337 -0.000440
4 C 0.931968 2.786690 0.716863 -0.000860 -0.000017 0.001433
5 C 2.632126 1.034831 1.743514 0.000718 -0.000087 -0.001138
6 C 2.154738 -1.514856 1.323782 -0.000035 0.000092 0.000510
7 C 0.064198 -2.289328 -0.058926 -0.000009 0.000094 0.000046
8 C -1.751358 -0.576503 -1.114943 0.000236 0.000182 0.000434
9 O -3.666587 -1.335939 -2.352869 -0.000450 -0.000160 0.000210
10 S 4.433588 -3.789948 2.472555 0.000059 0.000160 -0.000188
11 H -5.631422 5.564710 -3.281285 -0.000232 0.000047 -0.000227
12 H -6.298150 2.667983 -1.666495 -0.003004 -0.001679 0.001886
13 H -4.710292 2.585159 -4.606547 0.000075 -0.001803 -0.003644
14 H 1.250590 4.793102 0.979728 0.000223 0.000013 -0.000320
15 H 4.224474 1.647579 2.863819 -0.000046 -0.000024 0.000164
16 H -0.261066 -4.272340 -0.435635 -0.000040 0.000088 0.000002
17 H 2.820635 -5.327702 3.697286 -0.000170 -0.000354 -0.000204
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 71.30 |
----------------------------------------
| WALL | 0.03 | 71.38 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -819.79150883 -1.8D-05 0.00364 0.00115 0.00216 0.00927 836.2
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 17
No. of electrons : 82
Alpha electrons : 41
Beta electrons : 41
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 368
number of shells: 156
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 17.0 434
S 1.00 88 21.0 590
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 844
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.16344E-07
Largest S eigenvalue : 9.16122E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.16D-07 1.84D-06 6.35D-06 9.16D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Time after variat. SCF: 840.2
Time prior to 1st pass: 840.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249494
Stack Space remaining (MW): 62.26 62256812
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -819.7914453345 -1.39D+03 4.18D-04 8.51D-04 866.9
d= 0,ls=0.0,diis 2 -819.7915395816 -9.42D-05 3.69D-05 8.57D-05 893.7
d= 0,ls=0.0,diis 3 -819.7915415460 -1.96D-06 1.93D-05 7.02D-05 921.4
d= 0,ls=0.0,diis 4 -819.7915497509 -8.20D-06 1.02D-05 2.60D-06 948.2
d= 0,ls=0.0,diis 5 -819.7915499491 -1.98D-07 3.64D-06 8.46D-07 975.0
Total DFT energy = -819.791549949116
One electron energy = -2261.639883983632
Coulomb energy = 958.903320614763
Exchange-Corr. energy = -83.776431798151
Nuclear repulsion energy = 566.721445217904
Numeric. integr. density = 81.999930139331
Total iterative time = 134.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-8.871728D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 0.654154 10 S s 262 0.410929 10 S s
Vector 2 Occ=2.000000D+00 E=-1.900352D+01
MO Center= -1.4D+00, 2.2D+00, -8.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552753 2 O s 31 0.463122 2 O s
39 0.044615 2 O s
Vector 3 Occ=2.000000D+00 E=-1.889087D+01
MO Center= -1.9D+00, -7.1D-01, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.552712 9 O s 234 0.463250 9 O s
242 0.047317 9 O s 213 0.026201 8 C s
Vector 4 Occ=2.000000D+00 E=-1.007740D+01
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565254 1 C s 2 0.453111 1 C s
10 0.079732 1 C s 6 0.027478 1 C s
Vector 5 Occ=2.000000D+00 E=-1.006702D+01
MO Center= -6.2D-01, 1.1D+00, -3.5D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564742 3 C s 60 0.452262 3 C s
68 0.063826 3 C s 64 0.031644 3 C s
Vector 6 Occ=2.000000D+00 E=-1.006271D+01
MO Center= -9.3D-01, -3.0D-01, -5.9D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.564748 8 C s 205 0.452475 8 C s
213 0.050549 8 C s 209 0.034497 8 C s
Vector 7 Occ=2.000000D+00 E=-1.005467D+01
MO Center= 1.1D+00, -8.0D-01, 7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565248 6 C s 147 0.452663 6 C s
155 0.051050 6 C s 159 -0.038112 6 C s
151 0.035960 6 C s 217 0.030200 8 C s
Vector 8 Occ=2.000000D+00 E=-1.002092D+01
MO Center= 5.0D-01, 1.5D+00, 3.8D-01, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564209 4 C s 89 0.451950 4 C s
97 0.039884 4 C s 93 0.037430 4 C s
117 0.032716 5 C s 184 0.026931 7 C s
118 0.026303 5 C s
Vector 9 Occ=2.000000D+00 E=-1.001632D+01
MO Center= 1.4D+00, 5.5D-01, 9.2D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564212 5 C s 118 0.451994 5 C s
126 0.045076 5 C s 122 0.037514 5 C s
88 -0.032838 4 C s 89 -0.026199 4 C s
Vector 10 Occ=2.000000D+00 E=-1.000315D+01
MO Center= 3.4D-02, -1.2D+00, -3.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565145 7 C s 176 0.452774 7 C s
184 0.040534 7 C s 180 0.036974 7 C s
Vector 11 Occ=2.000000D+00 E=-7.803413D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 0.589677 10 S s 264 0.521144 10 S s
263 -0.320505 10 S s 262 -0.119587 10 S s
266 0.027895 10 S s
Vector 12 Occ=2.000000D+00 E=-5.767056D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.584447 10 S py 273 -0.392216 10 S pz
269 0.312269 10 S py 270 -0.209534 10 S pz
271 0.067211 10 S px 279 0.051103 10 S py
268 0.035856 10 S px 280 -0.034059 10 S pz
Vector 13 Occ=2.000000D+00 E=-5.763475D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.699151 10 S px 268 0.373696 10 S px
272 -0.101036 10 S py 278 0.060409 10 S px
269 -0.054043 10 S py 273 -0.031055 10 S pz
Vector 14 Occ=2.000000D+00 E=-5.757563D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.587805 10 S pz 272 0.385008 10 S py
270 0.314310 10 S pz 269 0.205890 10 S py
271 0.081709 10 S px 280 0.049135 10 S pz
268 0.043706 10 S px 279 0.032348 10 S py
Vector 15 Occ=2.000000D+00 E=-9.037744D-01
MO Center= -1.4D+00, 1.9D+00, -8.6D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.503972 2 O s 39 0.329593 2 O s
31 -0.169194 2 O s 64 0.123720 3 C s
6 0.113135 1 C s 30 -0.109544 2 O s
68 0.095570 3 C s 97 -0.067505 4 C s
37 -0.064422 2 O py 209 0.064050 8 C s
Vector 16 Occ=2.000000D+00 E=-8.093982D-01
MO Center= -1.6D+00, -5.2D-01, -1.0D+00, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.457873 9 O s 242 0.363114 9 O s
209 0.203002 8 C s 213 0.161801 8 C s
234 -0.159151 9 O s 233 -0.103190 9 O s
68 -0.096640 3 C s 205 -0.096393 8 C s
180 0.084449 7 C s 39 -0.082838 2 O s
Vector 17 Occ=2.000000D+00 E=-6.964843D-01
MO Center= 7.3D-01, -1.5D-01, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.280519 6 C s 122 0.225870 5 C s
93 0.198717 4 C s 266 0.189680 10 S s
180 0.165433 7 C s 64 0.133924 3 C s
265 -0.105808 10 S s 242 -0.103598 9 O s
147 -0.101925 6 C s 238 -0.099096 9 O s
Vector 18 Occ=2.000000D+00 E=-6.329332D-01
MO Center= 5.8D-01, -1.1D-01, 4.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.365543 10 S s 93 -0.218061 4 C s
64 -0.208945 3 C s 265 -0.199208 10 S s
267 0.170279 10 S s 151 0.162189 6 C s
6 0.138802 1 C s 68 -0.126612 3 C s
264 -0.122768 10 S s 155 0.088557 6 C s
Vector 19 Occ=2.000000D+00 E=-5.787757D-01
MO Center= -3.6D-01, 4.5D-01, -1.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.337480 10 S s 6 -0.288057 1 C s
265 -0.181113 10 S s 267 0.159879 10 S s
122 -0.156805 5 C s 64 0.136513 3 C s
36 0.112558 2 O px 264 -0.111431 10 S s
2 0.103267 1 C s 10 -0.100822 1 C s
Vector 20 Occ=2.000000D+00 E=-5.656149D-01
MO Center= 2.9D-01, -2.2D-01, 1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.302339 7 C s 122 -0.224231 5 C s
209 0.191353 8 C s 93 -0.176366 4 C s
184 0.166105 7 C s 238 -0.139415 9 O s
242 -0.129753 9 O s 266 -0.129504 10 S s
176 -0.114106 7 C s 97 -0.106027 4 C s
Vector 21 Occ=2.000000D+00 E=-5.189139D-01
MO Center= -5.4D-01, 5.8D-01, -2.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.266732 1 C s 266 0.231559 10 S s
64 0.176054 3 C s 35 -0.173321 2 O s
151 -0.173771 6 C s 122 -0.143471 5 C s
39 -0.132064 2 O s 93 0.124380 4 C s
265 -0.122224 10 S s 209 0.111811 8 C s
Vector 22 Occ=2.000000D+00 E=-4.492127D-01
MO Center= 1.1D-02, 3.4D-01, 2.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.224081 4 C s 180 0.196748 7 C s
64 -0.156691 3 C s 209 -0.146804 8 C s
211 -0.129768 8 C py 122 -0.111089 5 C s
66 0.106275 3 C py 97 0.104948 4 C s
330 0.104038 14 H s 124 0.090712 5 C py
Vector 23 Occ=2.000000D+00 E=-4.202316D-01
MO Center= -2.6D-01, 2.8D-01, -1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.222720 6 C s 209 -0.201450 8 C s
266 -0.128982 10 S s 122 -0.126057 5 C s
64 0.120105 3 C s 6 0.114542 1 C s
181 0.114174 7 C px 238 0.107069 9 O s
36 0.102932 2 O px 213 -0.099607 8 C s
Vector 24 Occ=2.000000D+00 E=-3.693862D-01
MO Center= -4.0D-01, 8.5D-01, -2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.131834 2 O px 340 0.126448 15 H s
37 -0.124981 2 O py 122 0.107188 5 C s
41 -0.105243 2 O py 184 0.104078 7 C s
65 -0.100150 3 C px 40 0.097851 2 O px
151 -0.096608 6 C s 339 0.096686 15 H s
Vector 25 Occ=2.000000D+00 E=-3.384365D-01
MO Center= -4.7D-01, 6.4D-01, -2.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.123141 2 O py 8 0.117401 1 C py
181 -0.113548 7 C px 211 -0.113223 8 C py
124 -0.110652 5 C py 152 0.108075 6 C px
300 0.106917 11 H s 41 0.103082 2 O py
94 -0.103437 4 C px 159 0.098153 6 C s
Vector 26 Occ=2.000000D+00 E=-3.208755D-01
MO Center= 6.9D-01, -2.6D-01, 5.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 0.205590 10 S py 283 -0.146486 10 S pz
360 -0.141750 17 H s 153 -0.128986 6 C py
95 0.122653 4 C py 279 0.115352 10 S py
213 0.112222 8 C s 330 0.102147 14 H s
359 -0.094492 17 H s 122 -0.093784 5 C s
Vector 27 Occ=2.000000D+00 E=-3.177727D-01
MO Center= -2.1D+00, 1.7D+00, -1.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.225415 1 C pz 38 0.170935 2 O pz
5 0.159261 1 C pz 42 0.148130 2 O pz
320 -0.144990 13 H s 310 0.138853 12 H s
13 0.132063 1 C pz 36 -0.130825 2 O px
34 0.116902 2 O pz 319 -0.112787 13 H s
Vector 28 Occ=2.000000D+00 E=-2.856164D-01
MO Center= -9.4D-01, 9.0D-01, -5.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190464 1 C py 300 0.161854 11 H s
4 0.135460 1 C py 299 0.123575 11 H s
12 0.115275 1 C py 211 0.113282 8 C py
301 0.097656 11 H s 181 0.095695 7 C px
281 -0.094027 10 S px 266 -0.092839 10 S s
Vector 29 Occ=2.000000D+00 E=-2.773247D-01
MO Center= 7.2D-02, 2.0D-01, 5.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.179778 7 C py 95 0.164971 4 C py
64 -0.151238 3 C s 209 0.151201 8 C s
350 -0.138507 16 H s 330 0.134084 14 H s
178 0.126607 7 C py 186 0.122861 7 C py
242 -0.117434 9 O s 349 -0.117016 16 H s
Vector 30 Occ=2.000000D+00 E=-2.588746D-01
MO Center= 8.5D-01, -6.2D-02, 5.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.164848 10 S px 266 0.162535 10 S s
267 0.161773 10 S s 283 -0.145427 10 S pz
360 -0.134397 17 H s 94 0.132178 4 C px
125 -0.124189 5 C pz 95 -0.112591 4 C py
124 0.099392 5 C py 154 -0.094221 6 C pz
Vector 31 Occ=2.000000D+00 E=-2.449714D-01
MO Center= -2.5D-01, -5.1D-01, -1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.188122 9 O s 239 -0.158673 9 O px
238 0.156604 9 O s 210 0.151279 8 C px
182 0.138677 7 C py 123 0.122053 5 C px
241 -0.121246 9 O pz 243 -0.119442 9 O px
281 0.117191 10 S px 235 -0.113134 9 O px
Vector 32 Occ=2.000000D+00 E=-2.303307D-01
MO Center= -4.2D-01, 2.7D-01, -2.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.149630 8 C pz 96 0.119866 4 C pz
9 -0.115963 1 C pz 67 0.116202 3 C pz
65 -0.102117 3 C px 208 0.098665 8 C pz
360 -0.097679 17 H s 38 0.088447 2 O pz
266 0.088229 10 S s 5 -0.084011 1 C pz
Vector 33 Occ=2.000000D+00 E=-2.103929D-01
MO Center= -3.6D-01, 4.4D-01, -2.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.269741 3 C s 217 -0.185979 8 C s
281 0.175378 10 S px 37 -0.151413 2 O py
153 0.146209 6 C py 41 -0.136751 2 O py
8 0.121221 1 C py 124 -0.120568 5 C py
242 0.118742 9 O s 330 0.117359 14 H s
Vector 34 Occ=2.000000D+00 E=-2.020251D-01
MO Center= 3.9D-01, -7.2D-01, 1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.247798 10 S px 159 -0.157701 6 C s
278 0.137632 10 S px 210 -0.136138 8 C px
282 -0.134027 10 S py 239 0.131136 9 O px
284 0.124291 10 S px 242 -0.118364 9 O s
154 -0.114763 6 C pz 217 0.114619 8 C s
Vector 35 Occ=2.000000D+00 E=-1.895664D-01
MO Center= -1.0D+00, 9.5D-01, -6.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.281598 3 C s 217 0.277800 8 C s
37 0.261055 2 O py 41 0.235458 2 O py
33 0.180369 2 O py 159 -0.163949 6 C s
39 0.154696 2 O s 188 0.155277 7 C s
211 0.131355 8 C py 66 -0.128598 3 C py
Vector 36 Occ=2.000000D+00 E=-1.774659D-01
MO Center= -1.0D+00, 7.7D-01, -6.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.245305 2 O pz 42 0.230626 2 O pz
34 0.168532 2 O pz 159 -0.127384 6 C s
241 -0.126623 9 O pz 245 -0.110970 9 O pz
36 -0.108751 2 O px 320 0.109248 13 H s
217 0.103212 8 C s 281 -0.101684 10 S px
Vector 37 Occ=2.000000D+00 E=-1.634179D-01
MO Center= 1.5D-01, -4.8D-01, 1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.176841 9 O pz 245 0.161237 9 O pz
159 -0.157909 6 C s 212 0.143392 8 C pz
283 -0.138631 10 S pz 125 -0.133172 5 C pz
239 -0.127156 9 O px 237 0.121553 9 O pz
154 -0.113860 6 C pz 243 -0.110140 9 O px
Vector 38 Occ=2.000000D+00 E=-1.217251D-01
MO Center= 1.5D+00, -9.3D-01, 8.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.507300 6 C s 283 0.380973 10 S pz
101 -0.275476 4 C s 132 0.263939 5 C py
282 0.255416 10 S py 286 0.247075 10 S pz
217 -0.228159 8 C s 102 -0.187973 4 C px
280 0.188661 10 S pz 285 0.180572 10 S py
Vector 39 Occ=2.000000D+00 E=-7.645731D-02
MO Center= 4.4D-01, -1.7D-01, 2.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.354531 6 C s 217 -0.212530 8 C s
101 -0.207502 4 C s 102 -0.208230 4 C px
283 0.191564 10 S pz 132 0.190389 5 C py
96 0.163709 4 C pz 183 -0.162557 7 C pz
274 0.154425 10 S s 154 -0.152078 6 C pz
Vector 40 Occ=2.000000D+00 E=-6.114803D-02
MO Center= -1.6D+00, -5.2D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -0.436362 8 C s 72 0.433853 3 C s
240 -0.363329 9 O py 244 -0.363155 9 O py
159 0.331260 6 C s 188 -0.256144 7 C s
236 -0.254606 9 O py 219 -0.164933 8 C py
215 0.158589 8 C py 248 -0.116195 9 O py
Vector 41 Occ=2.000000D+00 E=-2.095553D-02
MO Center= -4.8D-01, 1.6D-02, -3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 0.245550 10 S s 241 -0.210335 9 O pz
245 -0.203949 9 O pz 160 -0.199694 6 C px
161 0.171781 6 C py 73 -0.170606 3 C px
125 -0.152042 5 C pz 129 -0.150144 5 C pz
187 0.149200 7 C pz 67 0.148200 3 C pz
Vector 42 Occ=0.000000D+00 E= 9.446909D-02
MO Center= 6.8D-01, -5.8D-01, 1.2D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.597259 6 C s 274 5.572925 10 S s
217 -4.977785 8 C s 14 3.792698 1 C s
74 -3.310268 3 C py 161 3.044440 6 C py
160 -2.870680 6 C px 342 -2.623410 15 H s
103 2.549992 4 C py 72 2.300456 3 C s
Vector 43 Occ=0.000000D+00 E= 9.740804D-02
MO Center= -1.9D+00, 1.5D+00, -6.7D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.489989 1 C s 302 -3.035006 11 H s
274 -2.484097 10 S s 72 -2.351767 3 C s
362 1.564943 17 H s 217 1.549306 8 C s
332 -1.395341 14 H s 103 1.366076 4 C py
188 1.179956 7 C s 219 1.017997 8 C py
Vector 44 Occ=0.000000D+00 E= 1.076671D-01
MO Center= 1.5D+00, 1.8D+00, 1.2D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.277201 3 C s 217 -6.408362 8 C s
159 5.862338 6 C s 342 -4.409451 15 H s
332 -3.729738 14 H s 103 3.344852 4 C py
131 3.275627 5 C px 188 -3.084142 7 C s
160 -2.638748 6 C px 74 -2.584915 3 C py
Vector 45 Occ=0.000000D+00 E= 1.229860D-01
MO Center= 2.3D+00, -2.2D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 3.182736 10 S s 342 -2.536523 15 H s
275 -1.698607 10 S px 131 1.645193 5 C px
188 -1.602558 7 C s 276 1.554821 10 S py
217 -1.448752 8 C s 352 1.382557 16 H s
132 1.362266 5 C py 133 1.266434 5 C pz
Vector 46 Occ=0.000000D+00 E= 1.282836D-01
MO Center= -9.2D-01, 1.7D+00, -3.5D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.916140 1 C s 342 -4.490775 15 H s
332 4.239653 14 H s 274 -3.921192 10 S s
302 3.485541 11 H s 159 3.429319 6 C s
73 3.021252 3 C px 16 -2.868501 1 C py
312 -2.874472 12 H s 131 2.534161 5 C px
Vector 47 Occ=0.000000D+00 E= 1.318332D-01
MO Center= 3.1D-01, -1.1D+00, -2.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.358727 6 C s 352 -6.075252 16 H s
190 -5.446009 7 C py 103 4.546946 4 C py
274 4.499164 10 S s 161 4.425189 6 C py
332 -3.893351 14 H s 342 3.622799 15 H s
217 -3.420872 8 C s 131 -3.117172 5 C px
Vector 48 Occ=0.000000D+00 E= 1.378333D-01
MO Center= -1.5D+00, 8.2D-01, 6.0D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.640175 6 C s 274 -4.369961 10 S s
302 -4.095012 11 H s 312 4.104734 12 H s
332 3.465290 14 H s 16 2.577164 1 C py
14 -2.334282 1 C s 160 2.245019 6 C px
103 -2.197212 4 C py 352 -2.126386 16 H s
Vector 49 Occ=0.000000D+00 E= 1.424441D-01
MO Center= -2.2D+00, 9.7D-01, -2.4D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 4.777866 13 H s 159 2.380199 6 C s
312 -2.190986 12 H s 274 -2.032852 10 S s
302 -1.894519 11 H s 14 -1.713966 1 C s
72 1.703604 3 C s 332 1.615094 14 H s
217 -1.403625 8 C s 16 1.260489 1 C py
Vector 50 Occ=0.000000D+00 E= 1.503140D-01
MO Center= 1.5D+00, -6.0D-01, 9.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.828207 5 C px 342 -1.473796 15 H s
275 1.181563 10 S px 332 1.181080 14 H s
322 1.141985 13 H s 160 -1.044924 6 C px
72 0.910563 3 C s 103 -0.747803 4 C py
102 -0.737368 4 C px 302 -0.676930 11 H s
Vector 51 Occ=0.000000D+00 E= 1.545018D-01
MO Center= 7.5D-01, -1.3D+00, 3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.819127 6 C s 352 -6.447710 16 H s
274 5.235274 10 S s 190 -4.703372 7 C py
161 4.421864 6 C py 132 4.383554 5 C py
101 -4.267909 4 C s 130 4.215812 5 C s
102 -3.697703 4 C px 160 -3.457742 6 C px
Vector 52 Occ=0.000000D+00 E= 1.609327D-01
MO Center= -9.7D-01, 1.3D+00, -4.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.155177 3 C s 217 -4.998258 8 C s
14 -2.802714 1 C s 188 -2.794408 7 C s
101 2.521187 4 C s 332 2.366280 14 H s
73 -2.116455 3 C px 15 -2.037562 1 C px
130 -1.975496 5 C s 131 1.928458 5 C px
Vector 53 Occ=0.000000D+00 E= 1.708549D-01
MO Center= 8.2D-01, -5.5D-01, 4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 10.995468 10 S s 161 5.547555 6 C py
160 -5.466632 6 C px 217 -4.423723 8 C s
162 -3.477770 6 C pz 342 -3.331445 15 H s
188 -2.703119 7 C s 133 2.137737 5 C pz
190 -2.020610 7 C py 72 1.940719 3 C s
Vector 54 Occ=0.000000D+00 E= 1.803747D-01
MO Center= 1.9D+00, -1.0D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.532869 8 C s 342 6.501191 15 H s
274 -5.009195 10 S s 160 4.952324 6 C px
159 -4.814176 6 C s 72 -4.531766 3 C s
188 4.515165 7 C s 131 -4.069934 5 C px
332 -3.827091 14 H s 132 -3.390958 5 C py
Vector 55 Occ=0.000000D+00 E= 1.904226D-01
MO Center= 5.7D-01, -1.7D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 7.911937 3 C py 217 7.867667 8 C s
159 -6.496206 6 C s 14 -5.398621 1 C s
103 -5.299517 4 C py 161 -3.986733 6 C py
160 3.945131 6 C px 73 -3.824180 3 C px
131 -3.831083 5 C px 274 -3.768099 10 S s
Vector 56 Occ=0.000000D+00 E= 1.916060D-01
MO Center= -6.4D-02, 4.7D-01, 5.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.983262 10 S s 161 6.688682 6 C py
160 -5.146162 6 C px 72 -3.992641 3 C s
275 -3.359263 10 S px 159 -3.233122 6 C s
312 -2.997385 12 H s 101 -2.889119 4 C s
322 2.771276 13 H s 162 -2.423731 6 C pz
Vector 57 Occ=0.000000D+00 E= 2.018681D-01
MO Center= -4.5D-01, 2.2D-01, -4.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 17.503951 10 S s 159 -10.401374 6 C s
161 6.966356 6 C py 160 -5.752134 6 C px
162 -4.272040 6 C pz 275 -4.116585 10 S px
362 -3.997976 17 H s 322 -3.618578 13 H s
312 3.545301 12 H s 74 3.500992 3 C py
Vector 58 Occ=0.000000D+00 E= 2.076083D-01
MO Center= 1.1D+00, -7.1D-01, 9.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 18.096962 10 S s 217 -10.568270 8 C s
160 -8.944121 6 C px 161 7.776384 6 C py
188 -7.079540 7 C s 72 6.300058 3 C s
162 -5.211877 6 C pz 275 -4.939796 10 S px
362 -4.071464 17 H s 74 -3.359380 3 C py
Vector 59 Occ=0.000000D+00 E= 2.129269D-01
MO Center= -7.0D-01, 1.7D-01, -2.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.853363 8 C s 72 -9.273559 3 C s
188 6.433626 7 C s 219 5.555514 8 C py
74 4.639627 3 C py 159 -4.552136 6 C s
302 -3.949921 11 H s 274 -3.720470 10 S s
130 3.551977 5 C s 131 -2.819445 5 C px
Vector 60 Occ=0.000000D+00 E= 2.165800D-01
MO Center= 6.9D-01, 1.5D+00, 7.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.662014 6 C s 217 -27.311457 8 C s
72 22.482556 3 C s 74 -13.950684 3 C py
188 -12.492169 7 C s 103 9.576374 4 C py
160 -8.243470 6 C px 219 -6.600476 8 C py
342 -6.549671 15 H s 14 6.071312 1 C s
Vector 61 Occ=0.000000D+00 E= 2.191030D-01
MO Center= -3.3D-01, -2.7D-01, 5.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.676463 8 C s 159 -12.430342 6 C s
72 -9.358746 3 C s 274 -9.398819 10 S s
188 8.931846 7 C s 160 7.110947 6 C px
74 6.673187 3 C py 161 -5.519477 6 C py
14 5.406265 1 C s 219 5.136518 8 C py
Vector 62 Occ=0.000000D+00 E= 2.229990D-01
MO Center= 6.9D-01, 3.9D-02, -3.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.820128 6 C s 217 -13.704466 8 C s
274 12.346588 10 S s 14 11.982088 1 C s
101 -11.797180 4 C s 132 10.254510 5 C py
74 -10.092041 3 C py 102 -9.764713 4 C px
161 8.167014 6 C py 160 -6.705853 6 C px
Vector 63 Occ=0.000000D+00 E= 2.294065D-01
MO Center= -9.2D-01, 1.3D-02, -6.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.921850 1 C s 217 6.201957 8 C s
159 -5.099625 6 C s 72 -5.058250 3 C s
103 -4.237830 4 C py 322 -3.963269 13 H s
246 -3.496720 9 O s 332 3.497953 14 H s
218 -3.376519 8 C px 342 3.188711 15 H s
Vector 64 Occ=0.000000D+00 E= 2.363760D-01
MO Center= 7.0D-02, 4.1D-01, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.888078 6 C s 217 -14.629401 8 C s
74 -7.963718 3 C py 132 6.061569 5 C py
188 -5.812311 7 C s 72 5.727807 3 C s
101 -5.693461 4 C s 131 -4.785236 5 C px
73 -3.819163 3 C px 312 3.769344 12 H s
Vector 65 Occ=0.000000D+00 E= 2.412785D-01
MO Center= -3.0D-01, -6.8D-01, 4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.239691 6 C s 74 -8.571101 3 C py
217 -8.430858 8 C s 190 -8.044420 7 C py
352 -7.867578 16 H s 274 5.550558 10 S s
101 -4.837485 4 C s 132 3.975046 5 C py
161 3.503179 6 C py 189 -3.458457 7 C px
Vector 66 Occ=0.000000D+00 E= 2.479310D-01
MO Center= 4.4D-01, 8.5D-01, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.856323 6 C s 101 -6.243323 4 C s
131 -5.958161 5 C px 103 5.655987 4 C py
14 -5.088879 1 C s 104 -4.557567 4 C pz
132 4.575729 5 C py 217 -4.420100 8 C s
332 -3.936426 14 H s 73 -3.627973 3 C px
Vector 67 Occ=0.000000D+00 E= 2.501202D-01
MO Center= -4.0D-01, 1.2D+00, 2.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.991626 10 S s 14 -12.682655 1 C s
72 9.905039 3 C s 217 -9.481759 8 C s
161 9.391022 6 C py 160 -8.971239 6 C px
73 -8.616540 3 C px 103 7.116524 4 C py
342 6.859038 15 H s 188 -5.891118 7 C s
Vector 68 Occ=0.000000D+00 E= 2.555242D-01
MO Center= 2.2D-01, -1.9D-01, -7.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.443212 6 C s 72 -9.187919 3 C s
101 -8.978832 4 C s 132 8.827455 5 C py
160 7.756022 6 C px 274 -7.578823 10 S s
190 7.436827 7 C py 352 6.655010 16 H s
162 5.730696 6 C pz 161 -5.459510 6 C py
Vector 69 Occ=0.000000D+00 E= 2.615151D-01
MO Center= -8.9D-01, 7.1D-01, -2.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.417716 3 C s 14 -8.031554 1 C s
16 6.384809 1 C py 302 -6.273372 11 H s
103 -5.544748 4 C py 332 5.532987 14 H s
352 -5.399708 16 H s 217 -5.065575 8 C s
131 5.033703 5 C px 101 4.820167 4 C s
Vector 70 Occ=0.000000D+00 E= 2.680048D-01
MO Center= 2.0D-01, 5.2D-01, 1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 49.520369 3 C s 159 -42.356887 6 C s
101 36.163938 4 C s 130 -27.808428 5 C s
132 -27.505263 5 C py 102 25.159077 4 C px
188 -14.403948 7 C s 104 14.225377 4 C pz
131 11.740625 5 C px 160 -11.657205 6 C px
Vector 71 Occ=0.000000D+00 E= 2.722412D-01
MO Center= 2.6D-01, -5.1D-01, 5.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.453767 3 C s 217 -18.882674 8 C s
274 12.850291 10 S s 188 -12.151634 7 C s
101 7.352965 4 C s 130 -7.152733 5 C s
161 6.529997 6 C py 190 -6.402393 7 C py
162 -6.252655 6 C pz 160 -5.956957 6 C px
Vector 72 Occ=0.000000D+00 E= 2.776716D-01
MO Center= -6.3D-01, 1.1D+00, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.334957 6 C s 217 -27.266641 8 C s
132 15.272334 5 C py 72 12.723432 3 C s
101 -11.902531 4 C s 188 -11.565745 7 C s
102 -10.975736 4 C px 274 8.637075 10 S s
73 -8.517974 3 C px 104 -7.757164 4 C pz
Vector 73 Occ=0.000000D+00 E= 2.794711D-01
MO Center= 1.4D-01, -7.1D-01, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.983477 3 C s 217 -8.604166 8 C s
160 -7.256960 6 C px 188 -5.105555 7 C s
274 5.065147 10 S s 190 -4.193328 7 C py
352 -4.063351 16 H s 101 3.406439 4 C s
161 3.209607 6 C py 322 -3.155539 13 H s
Vector 74 Occ=0.000000D+00 E= 2.865529D-01
MO Center= -8.9D-02, 2.4D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.013806 3 C s 217 -11.993294 8 C s
188 -8.294773 7 C s 130 -7.172066 5 C s
75 -6.779014 3 C pz 104 6.558121 4 C pz
274 6.310565 10 S s 219 -5.702252 8 C py
190 4.478996 7 C py 101 4.351770 4 C s
Vector 75 Occ=0.000000D+00 E= 2.906292D-01
MO Center= -9.5D-01, 7.8D-01, -5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.082868 3 C s 217 -18.185586 8 C s
188 -10.302476 7 C s 130 -8.649150 5 C s
132 -7.622970 5 C py 74 -7.560315 3 C py
101 7.338729 4 C s 159 6.761749 6 C s
219 -6.345354 8 C py 14 4.824232 1 C s
Vector 76 Occ=0.000000D+00 E= 2.981303D-01
MO Center= -1.0D-02, 5.4D-01, -4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.047697 6 C s 72 16.556040 3 C s
101 11.834684 4 C s 130 -10.131163 5 C s
103 -9.897062 4 C py 219 -7.832409 8 C py
74 7.077656 3 C py 160 -6.849319 6 C px
102 6.616389 4 C px 274 5.975105 10 S s
Vector 77 Occ=0.000000D+00 E= 3.035065D-01
MO Center= -1.0D+00, 2.8D-01, -4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 7.100291 8 C pz 162 6.379270 6 C pz
191 -6.392857 7 C pz 75 -6.143192 3 C pz
274 -5.046465 10 S s 322 4.967367 13 H s
104 4.797042 4 C pz 73 4.568512 3 C px
190 -3.899226 7 C py 132 -3.814495 5 C py
Vector 78 Occ=0.000000D+00 E= 3.151774D-01
MO Center= -8.2D-01, 1.7D-01, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.728591 3 C s 217 -5.009665 8 C s
274 5.023543 10 S s 220 -3.958235 8 C pz
188 -3.640875 7 C s 219 -2.804809 8 C py
160 -2.697662 6 C px 130 -2.559179 5 C s
191 2.362921 7 C pz 131 1.811547 5 C px
Vector 79 Occ=0.000000D+00 E= 3.185209D-01
MO Center= 6.6D-02, -1.9D-01, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 57.205966 3 C s 101 31.061414 4 C s
217 -29.289593 8 C s 130 -23.448017 5 C s
132 -20.679567 5 C py 188 -18.413476 7 C s
219 -17.194087 8 C py 274 -16.994307 10 S s
102 14.584743 4 C px 161 -12.472495 6 C py
Vector 80 Occ=0.000000D+00 E= 3.346030D-01
MO Center= -1.8D-01, 3.8D-01, -2.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 40.383651 6 C s 217 -22.450503 8 C s
274 -15.103982 10 S s 132 13.173977 5 C py
74 -12.101919 3 C py 101 -11.876590 4 C s
102 -11.384462 4 C px 104 -8.704243 4 C pz
160 8.400961 6 C px 188 -8.199146 7 C s
Vector 81 Occ=0.000000D+00 E= 3.436738D-01
MO Center= -8.9D-01, 6.0D-01, -6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 39.379002 8 C s 72 -31.152999 3 C s
159 -26.854450 6 C s 188 20.428619 7 C s
74 18.510173 3 C py 130 9.982137 5 C s
219 9.748295 8 C py 160 7.852006 6 C px
14 -7.105781 1 C s 131 -5.259609 5 C px
Vector 82 Occ=0.000000D+00 E= 3.500093D-01
MO Center= -1.2D+00, 5.6D-01, -5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 35.935930 6 C s 101 -22.888704 4 C s
102 -20.282448 4 C px 132 19.878816 5 C py
130 19.189856 5 C s 72 -17.176404 3 C s
161 13.248804 6 C py 104 -11.715720 4 C pz
218 -11.535612 8 C px 74 -9.609467 3 C py
Vector 83 Occ=0.000000D+00 E= 3.558413D-01
MO Center= -1.7D-01, 9.6D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 50.762553 6 C s 217 -43.123528 8 C s
74 -31.365293 3 C py 274 25.287463 10 S s
102 -23.745722 4 C px 101 -22.974057 4 C s
132 20.949149 5 C py 161 20.989572 6 C py
188 -19.957907 7 C s 103 19.272254 4 C py
Vector 84 Occ=0.000000D+00 E= 3.637413D-01
MO Center= 3.8D-01, 1.3D-01, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 30.585663 10 S s 72 24.882634 3 C s
160 -22.490923 6 C px 217 -18.406308 8 C s
159 -15.707180 6 C s 188 -15.497972 7 C s
162 -14.598000 6 C pz 161 14.201093 6 C py
130 -11.819474 5 C s 73 -10.769770 3 C px
Vector 85 Occ=0.000000D+00 E= 3.863288D-01
MO Center= -5.5D-01, 1.0D+00, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.545760 3 C s 217 -29.358670 8 C s
159 17.636230 6 C s 188 -15.359171 7 C s
73 -11.474275 3 C px 160 -11.233182 6 C px
74 -8.530948 3 C py 274 8.538734 10 S s
161 8.004497 6 C py 162 -7.489169 6 C pz
Vector 86 Occ=0.000000D+00 E= 3.888937D-01
MO Center= 9.7D-01, -1.3D-01, 5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.685365 6 C s 217 -13.156469 8 C s
14 -9.623502 1 C s 103 8.779557 4 C py
102 -7.074728 4 C px 72 6.744893 3 C s
132 6.210067 5 C py 74 -6.035150 3 C py
130 5.744693 5 C s 101 -4.836516 4 C s
Vector 87 Occ=0.000000D+00 E= 4.025247D-01
MO Center= -5.9D-01, 2.2D-01, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.060616 1 C s 159 12.740336 6 C s
72 -11.712512 3 C s 73 10.493540 3 C px
132 9.962073 5 C py 101 -8.837413 4 C s
274 -8.134896 10 S s 102 -7.779899 4 C px
74 -7.664744 3 C py 190 7.563605 7 C py
Vector 88 Occ=0.000000D+00 E= 4.046879D-01
MO Center= -2.1D-01, 2.8D-01, -7.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.255217 8 C s 274 -24.512336 10 S s
159 -18.991743 6 C s 160 15.612891 6 C px
161 -14.030547 6 C py 188 12.081136 7 C s
72 -11.497105 3 C s 132 -10.625574 5 C py
162 9.591897 6 C pz 102 8.608561 4 C px
Vector 89 Occ=0.000000D+00 E= 4.072046D-01
MO Center= -7.8D-01, 1.0D+00, -4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 9.757322 10 S s 161 7.103767 6 C py
160 -6.237903 6 C px 101 -4.223666 4 C s
190 -3.688453 7 C py 217 -3.603365 8 C s
130 2.994239 5 C s 132 2.781482 5 C py
162 -2.636879 6 C pz 342 -2.344947 15 H s
Vector 90 Occ=0.000000D+00 E= 4.159471D-01
MO Center= -5.6D-02, -3.1D-01, -4.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.998989 3 C s 101 17.068166 4 C s
130 -13.078234 5 C s 14 -12.430359 1 C s
217 -12.357025 8 C s 132 -11.660347 5 C py
188 -10.911235 7 C s 159 -10.187191 6 C s
160 -9.812308 6 C px 219 -9.762498 8 C py
Vector 91 Occ=0.000000D+00 E= 4.185094D-01
MO Center= -7.7D-02, 8.8D-01, -8.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.536736 6 C s 217 -24.333841 8 C s
72 16.018603 3 C s 74 -12.504368 3 C py
132 11.963303 5 C py 188 -11.678702 7 C s
102 -9.880992 4 C px 332 7.280778 14 H s
103 -6.692332 4 C py 104 -6.458725 4 C pz
Vector 92 Occ=0.000000D+00 E= 4.324623D-01
MO Center= 8.0D-01, 7.9D-01, 3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.221896 3 C s 217 -17.848082 8 C s
188 -10.490027 7 C s 159 8.734670 6 C s
103 8.251892 4 C py 274 7.872460 10 S s
74 -6.960864 3 C py 130 -6.615841 5 C s
73 -6.233237 3 C px 332 -5.589295 14 H s
Vector 93 Occ=0.000000D+00 E= 4.369060D-01
MO Center= 1.3D+00, -6.4D-01, 9.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.768976 10 S s 160 -9.184713 6 C px
217 -9.022052 8 C s 72 8.763479 3 C s
161 8.101255 6 C py 73 -6.720128 3 C px
103 5.746868 4 C py 75 -5.112838 3 C pz
188 -4.718682 7 C s 97 4.689374 4 C s
Vector 94 Occ=0.000000D+00 E= 4.399458D-01
MO Center= 8.9D-01, -3.1D-01, 4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.848545 3 C s 159 -16.739298 6 C s
101 15.765034 4 C s 102 12.657340 4 C px
132 -11.914508 5 C py 130 -10.730176 5 C s
274 -10.008766 10 S s 161 -8.249055 6 C py
104 7.523692 4 C pz 103 -6.379678 4 C py
Vector 95 Occ=0.000000D+00 E= 4.597406D-01
MO Center= -1.6D+00, -1.2D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.791171 3 C s 217 -19.881558 8 C s
14 14.751749 1 C s 188 -13.855043 7 C s
130 -12.436262 5 C s 101 12.150413 4 C s
160 -10.491333 6 C px 132 -9.798339 5 C py
219 -9.214715 8 C py 274 9.130046 10 S s
Vector 96 Occ=0.000000D+00 E= 4.637953D-01
MO Center= 6.4D-01, -5.7D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.911716 3 C s 101 16.468973 4 C s
130 -15.120106 5 C s 217 -13.274109 8 C s
159 -11.322720 6 C s 188 -11.241109 7 C s
132 -10.917537 5 C py 102 10.787794 4 C px
219 -9.486187 8 C py 103 -7.491311 4 C py
Vector 97 Occ=0.000000D+00 E= 4.648776D-01
MO Center= -1.6D+00, 2.5D-01, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.358815 6 C s 217 -6.638939 8 C s
73 -5.477976 3 C px 72 5.015214 3 C s
220 -4.213786 8 C pz 103 4.080408 4 C py
161 3.146077 6 C py 14 -3.057078 1 C s
43 -3.037864 2 O s 104 -2.618950 4 C pz
Vector 98 Occ=0.000000D+00 E= 4.791476D-01
MO Center= -5.5D-01, -5.5D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.611276 6 C s 217 -19.437235 8 C s
161 14.304380 6 C py 103 13.395686 4 C py
190 -11.269312 7 C py 74 -10.296883 3 C py
274 9.643980 10 S s 352 -8.268647 16 H s
160 -6.887333 6 C px 72 6.774575 3 C s
Vector 99 Occ=0.000000D+00 E= 4.832766D-01
MO Center= -3.8D-01, 3.0D-02, -4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.445138 3 C s 101 10.512257 4 C s
43 -7.345626 2 O s 190 -5.094243 7 C py
102 4.806302 4 C px 132 -4.734207 5 C py
130 -4.637241 5 C s 10 4.545832 1 C s
159 -4.330562 6 C s 352 -4.281066 16 H s
Vector 100 Occ=0.000000D+00 E= 4.853201D-01
MO Center= -1.1D-01, -3.9D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.973514 3 C s 217 -20.822350 8 C s
159 13.530572 6 C s 188 -11.236729 7 C s
74 -11.150993 3 C py 101 11.095830 4 C s
274 -11.076419 10 S s 130 -6.934541 5 C s
131 6.677772 5 C px 43 -5.365450 2 O s
Vector 101 Occ=0.000000D+00 E= 4.931592D-01
MO Center= -9.6D-02, 2.9D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -18.804667 8 C s 159 17.617521 6 C s
43 -10.411144 2 O s 188 -10.143447 7 C s
72 9.664365 3 C s 160 -8.346974 6 C px
274 7.427823 10 S s 132 6.776002 5 C py
219 -5.420978 8 C py 101 -5.302344 4 C s
Vector 102 Occ=0.000000D+00 E= 5.158934D-01
MO Center= -1.8D+00, 6.8D-01, -1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 49.899734 3 C s 217 -32.480620 8 C s
188 -20.931104 7 C s 101 19.703944 4 C s
130 -16.754336 5 C s 219 -14.854860 8 C py
160 -12.735384 6 C px 132 -10.313236 5 C py
102 9.443038 4 C px 131 9.294687 5 C px
Vector 103 Occ=0.000000D+00 E= 5.250863D-01
MO Center= 4.5D-01, 8.2D-02, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.213863 3 C s 217 -7.330880 8 C s
131 4.806730 5 C px 188 -4.443048 7 C s
159 4.361915 6 C s 219 -3.860219 8 C py
160 -3.750657 6 C px 133 3.699731 5 C pz
342 -3.613029 15 H s 220 -3.135371 8 C pz
Vector 104 Occ=0.000000D+00 E= 5.327191D-01
MO Center= 7.6D-01, -7.6D-01, 8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -24.029966 8 C s 72 23.809572 3 C s
159 15.312554 6 C s 188 -12.793939 7 C s
74 -8.191450 3 C py 219 -6.709006 8 C py
130 -6.600031 5 C s 190 -6.001635 7 C py
101 5.120947 4 C s 160 -4.151739 6 C px
Vector 105 Occ=0.000000D+00 E= 5.453497D-01
MO Center= 5.0D-01, -7.6D-01, 1.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.549341 3 C s 217 -13.173874 8 C s
188 -8.624987 7 C s 219 -6.963369 8 C py
103 -6.521240 4 C py 130 -5.576234 5 C s
101 5.231357 4 C s 274 4.310423 10 S s
160 -3.993031 6 C px 332 3.456478 14 H s
Vector 106 Occ=0.000000D+00 E= 5.519331D-01
MO Center= 1.5D+00, -1.4D+00, 9.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.228341 3 C s 217 -18.864041 8 C s
159 15.902651 6 C s 74 -11.600373 3 C py
188 -9.370098 7 C s 274 -7.311106 10 S s
14 5.492088 1 C s 101 5.262085 4 C s
131 5.106380 5 C px 219 -4.642181 8 C py
Vector 107 Occ=0.000000D+00 E= 5.739227D-01
MO Center= -1.6D+00, 1.2D+00, -7.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.157547 5 C s 75 -4.264785 3 C pz
159 -4.255125 6 C s 220 3.434404 8 C pz
74 2.805691 3 C py 14 -2.608070 1 C s
217 2.497377 8 C s 191 -2.366787 7 C pz
15 -1.965805 1 C px 155 1.891465 6 C s
Vector 108 Occ=0.000000D+00 E= 5.781688D-01
MO Center= 6.0D-01, -6.3D-01, 5.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.588212 6 C s 217 -18.629210 8 C s
74 -10.659000 3 C py 72 9.707504 3 C s
188 -8.169034 7 C s 14 5.697946 1 C s
102 -5.660015 4 C px 73 4.760507 3 C px
132 4.670781 5 C py 155 -4.409969 6 C s
Vector 109 Occ=0.000000D+00 E= 5.818332D-01
MO Center= 2.4D-01, -3.5D-01, 1.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.739844 6 C s 217 -10.802817 8 C s
184 -6.457695 7 C s 72 5.896868 3 C s
188 -5.062735 7 C s 102 -4.816696 4 C px
126 4.807689 5 C s 74 -4.663769 3 C py
160 -4.366099 6 C px 132 4.114944 5 C py
Vector 110 Occ=0.000000D+00 E= 5.869854D-01
MO Center= 2.8D-01, -4.8D-01, 1.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.068868 6 C s 217 -12.103795 8 C s
132 11.681687 5 C py 102 -11.156180 4 C px
74 -10.530708 3 C py 101 -9.079719 4 C s
104 -7.217534 4 C pz 130 6.428818 5 C s
184 5.327581 7 C s 14 4.956886 1 C s
Vector 111 Occ=0.000000D+00 E= 5.997891D-01
MO Center= 7.6D-02, 2.7D-01, 6.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.632508 6 C s 72 -17.420927 3 C s
101 -13.412955 4 C s 132 13.300701 5 C py
102 -10.536586 4 C px 130 9.706073 5 C s
160 9.424398 6 C px 126 7.481286 5 C s
274 -7.360470 10 S s 104 -7.048637 4 C pz
Vector 112 Occ=0.000000D+00 E= 6.009623D-01
MO Center= 1.2D-01, 2.1D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.818690 3 C s 274 12.385404 10 S s
160 -11.103279 6 C px 217 -10.890705 8 C s
101 8.496135 4 C s 188 -8.410345 7 C s
130 -6.925375 5 C s 159 -6.550978 6 C s
162 -6.548217 6 C pz 102 5.929243 4 C px
Vector 113 Occ=0.000000D+00 E= 6.165781D-01
MO Center= 3.8D-01, -1.2D-02, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.287865 10 S s 161 9.451005 6 C py
72 -8.641652 3 C s 97 -8.181314 4 C s
160 -8.105426 6 C px 213 -7.287267 8 C s
159 -6.709429 6 C s 43 6.472414 2 O s
14 6.209270 1 C s 68 -4.742649 3 C s
Vector 114 Occ=0.000000D+00 E= 6.459566D-01
MO Center= -1.3D+00, 1.4D+00, -7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -12.785569 8 C s 72 12.351332 3 C s
188 -7.767535 7 C s 97 6.806918 4 C s
130 -6.417327 5 C s 68 -6.178804 3 C s
219 -5.493399 8 C py 213 -5.361760 8 C s
103 -4.688636 4 C py 126 -4.646346 5 C s
Vector 115 Occ=0.000000D+00 E= 6.616856D-01
MO Center= 8.5D-01, -2.9D-01, 5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 16.328478 10 S s 160 -14.132574 6 C px
161 13.389167 6 C py 217 -11.531900 8 C s
162 -8.279573 6 C pz 73 -7.528607 3 C px
184 -7.513234 7 C s 126 -6.988848 5 C s
97 6.815889 4 C s 267 6.793290 10 S s
Vector 116 Occ=0.000000D+00 E= 6.727911D-01
MO Center= 2.4D-01, 9.1D-01, 3.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.767961 8 C s 72 -3.245885 3 C s
14 -3.216211 1 C s 184 2.757555 7 C s
188 2.203499 7 C s 73 -2.106263 3 C px
97 1.820799 4 C s 162 1.806687 6 C pz
219 1.715080 8 C py 10 -1.570871 1 C s
Vector 117 Occ=0.000000D+00 E= 6.775085D-01
MO Center= -1.9D+00, 1.3D+00, -7.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.816184 6 C s 72 7.598454 3 C s
217 -7.018626 8 C s 274 -4.823428 10 S s
74 -4.779440 3 C py 10 3.920251 1 C s
188 -3.248610 7 C s 126 3.149923 5 C s
14 -2.350018 1 C s 11 -2.136605 1 C px
Vector 118 Occ=0.000000D+00 E= 6.849214D-01
MO Center= -1.4D+00, 8.9D-01, -1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.739739 6 C s 155 5.687718 6 C s
10 4.765030 1 C s 101 -4.504499 4 C s
72 -4.479725 3 C s 74 -4.436332 3 C py
132 3.990425 5 C py 102 -3.847529 4 C px
73 3.576757 3 C px 43 3.500901 2 O s
Vector 119 Occ=0.000000D+00 E= 6.884397D-01
MO Center= -2.7D-01, 4.5D-01, -9.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.995259 3 C s 97 -4.738152 4 C s
160 -4.543508 6 C px 274 4.398315 10 S s
217 -4.040416 8 C s 72 3.404774 3 C s
161 3.262743 6 C py 267 2.328017 10 S s
188 -2.307182 7 C s 98 2.196046 4 C px
Vector 120 Occ=0.000000D+00 E= 6.887398D-01
MO Center= 5.3D-01, -5.1D-01, 4.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.037933 6 C s 72 -8.509792 3 C s
126 -7.784643 5 C s 274 6.455651 10 S s
132 5.320550 5 C py 101 -4.867890 4 C s
184 -4.272850 7 C s 68 -4.165922 3 C s
102 -4.075148 4 C px 342 -3.918539 15 H s
Vector 121 Occ=0.000000D+00 E= 7.063237D-01
MO Center= -1.4D+00, 1.3D+00, -1.4D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -24.744209 8 C s 72 23.554305 3 C s
159 14.561187 6 C s 188 -13.391777 7 C s
10 12.265792 1 C s 74 -7.437758 3 C py
219 -7.437289 8 C py 68 -6.974790 3 C s
160 -6.643349 6 C px 130 -5.964050 5 C s
Vector 122 Occ=0.000000D+00 E= 7.098720D-01
MO Center= -2.2D+00, 1.3D+00, -7.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.263560 8 C s 72 16.972615 3 C s
10 9.784389 1 C s 159 9.677739 6 C s
188 -9.431486 7 C s 219 -5.686450 8 C py
74 -5.565081 3 C py 14 5.463286 1 C s
130 -5.324151 5 C s 311 -4.473807 12 H s
Vector 123 Occ=0.000000D+00 E= 7.172692D-01
MO Center= -4.8D-01, 2.7D-01, -1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.304913 3 C s 217 -11.560290 8 C s
130 -7.887768 5 C s 188 -7.291248 7 C s
126 6.878757 5 C s 101 6.553510 4 C s
97 -6.183588 4 C s 219 -6.174190 8 C py
68 -4.740088 3 C s 161 -4.567784 6 C py
Vector 124 Occ=0.000000D+00 E= 7.283478D-01
MO Center= -2.8D-01, -3.0D-01, -3.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.057566 8 C s 72 16.824830 3 C s
159 11.374659 6 C s 188 -8.545815 7 C s
74 -7.216231 3 C py 126 5.749071 5 C s
219 -5.196723 8 C py 10 -4.281107 1 C s
130 -3.956442 5 C s 160 -3.601025 6 C px
Vector 125 Occ=0.000000D+00 E= 7.327067D-01
MO Center= -5.2D-01, 6.9D-01, -2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.435972 6 C s 213 -4.396709 8 C s
184 3.960835 7 C s 128 -3.745933 5 C py
132 3.734526 5 C py 131 -3.167032 5 C px
12 3.053053 1 C py 103 -3.001600 4 C py
301 -2.968819 11 H s 101 -2.934010 4 C s
Vector 126 Occ=0.000000D+00 E= 7.422978D-01
MO Center= 5.8D-01, 2.4D-01, 3.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.079833 1 C s 274 -4.078153 10 S s
14 3.577439 1 C s 161 -2.324726 6 C py
217 2.186465 8 C s 162 2.110790 6 C pz
133 -1.913566 5 C pz 160 1.753356 6 C px
98 1.554721 4 C px 104 1.549394 4 C pz
Vector 127 Occ=0.000000D+00 E= 7.462921D-01
MO Center= -6.6D-01, 9.1D-01, -5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.389795 6 C s 217 -19.516133 8 C s
102 -13.050428 4 C px 101 -12.285408 4 C s
74 -12.162625 3 C py 161 12.201756 6 C py
132 11.036715 5 C py 103 10.719444 4 C py
274 9.817508 10 S s 14 -8.807284 1 C s
Vector 128 Occ=0.000000D+00 E= 7.506982D-01
MO Center= -7.8D-02, 3.5D-01, -7.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.783027 6 C s 72 -16.360495 3 C s
101 -16.128157 4 C s 132 16.183274 5 C py
102 -15.129248 4 C px 130 11.108096 5 C s
74 -10.801797 3 C py 104 -10.091750 4 C pz
14 9.403697 1 C s 68 -9.142988 3 C s
Vector 129 Occ=0.000000D+00 E= 7.748786D-01
MO Center= -1.8D-01, 1.4D+00, 1.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.592500 8 C s 159 -15.070548 6 C s
74 14.020217 3 C py 14 -13.446600 1 C s
10 -10.639794 1 C s 103 -9.839189 4 C py
72 -9.683945 3 C s 188 8.610335 7 C s
160 7.692284 6 C px 161 -6.799910 6 C py
Vector 130 Occ=0.000000D+00 E= 7.769725D-01
MO Center= -1.9D-01, 8.5D-02, -1.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.924941 3 C s 217 -12.013342 8 C s
14 -9.050936 1 C s 188 -7.015691 7 C s
160 -6.308178 6 C px 73 -5.760933 3 C px
274 5.557696 10 S s 126 -5.117812 5 C s
68 5.007604 3 C s 219 -4.654137 8 C py
Vector 131 Occ=0.000000D+00 E= 7.875002D-01
MO Center= -3.4D-01, 2.8D-01, -2.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.065855 5 C s 217 -8.719869 8 C s
155 -8.629325 6 C s 274 7.839115 10 S s
72 7.084579 3 C s 160 -6.983366 6 C px
188 -5.548308 7 C s 103 5.398275 4 C py
161 4.604077 6 C py 162 -4.212260 6 C pz
Vector 132 Occ=0.000000D+00 E= 8.015345D-01
MO Center= 6.8D-01, -5.9D-02, 5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.889608 3 C s 217 -20.813642 8 C s
188 -12.950265 7 C s 131 11.399946 5 C px
219 -9.835758 8 C py 159 8.646742 6 C s
160 -8.437917 6 C px 133 7.335952 5 C pz
342 -6.746968 15 H s 130 -6.306525 5 C s
Vector 133 Occ=0.000000D+00 E= 8.055658D-01
MO Center= -6.9D-01, 1.8D-01, -4.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.758060 8 C s 159 -18.867683 6 C s
72 -13.039832 3 C s 213 12.061193 8 C s
74 11.921769 3 C py 14 -11.539230 1 C s
188 11.588359 7 C s 10 -9.885124 1 C s
184 -8.954288 7 C s 274 -8.330923 10 S s
Vector 134 Occ=0.000000D+00 E= 8.107759D-01
MO Center= 4.7D-01, 9.9D-02, 2.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 13.000897 10 S s 161 11.773812 6 C py
213 8.890579 8 C s 160 -8.769540 6 C px
97 8.346142 4 C s 155 -6.835782 6 C s
68 -6.584794 3 C s 103 6.261023 4 C py
73 -5.706071 3 C px 14 -5.338789 1 C s
Vector 135 Occ=0.000000D+00 E= 8.209107D-01
MO Center= -6.6D-02, 2.7D-01, 2.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.351333 4 C s 68 -7.337411 3 C s
155 -6.274114 6 C s 213 6.184289 8 C s
274 4.342562 10 S s 190 3.969392 7 C py
72 -3.923489 3 C s 73 -3.783527 3 C px
128 -3.762496 5 C py 101 -3.527571 4 C s
Vector 136 Occ=0.000000D+00 E= 8.236159D-01
MO Center= 1.5D-01, 7.9D-02, -2.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.004739 4 C s 68 -6.403805 3 C s
126 6.025538 5 C s 190 5.154330 7 C py
213 4.048968 8 C s 267 -3.606196 10 S s
157 -3.401696 6 C py 155 -3.102272 6 C s
351 2.912593 16 H s 217 2.849616 8 C s
Vector 137 Occ=0.000000D+00 E= 8.376252D-01
MO Center= 1.8D-01, -8.0D-02, 8.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.117844 8 C s 274 8.884565 10 S s
161 7.910684 6 C py 72 -7.714770 3 C s
101 -7.260870 4 C s 126 -7.164157 5 C s
130 4.880012 5 C s 160 -4.856418 6 C px
159 4.506330 6 C s 102 -3.828455 4 C px
Vector 138 Occ=0.000000D+00 E= 8.397769D-01
MO Center= 6.8D-01, -6.3D-02, 4.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 10.636597 10 S s 161 9.058556 6 C py
159 7.342729 6 C s 213 7.336193 8 C s
217 -7.352823 8 C s 101 -5.598030 4 C s
160 -5.559013 6 C px 162 -5.082475 6 C pz
103 4.031931 4 C py 190 -3.885165 7 C py
Vector 139 Occ=0.000000D+00 E= 8.518081D-01
MO Center= 1.9D-01, 2.9D-01, 3.1D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.594860 3 C s 217 -24.954297 8 C s
159 13.892832 6 C s 188 -13.937990 7 C s
274 12.080970 10 S s 160 -11.891661 6 C px
68 11.572775 3 C s 74 -10.705415 3 C py
155 8.749702 6 C s 161 8.757072 6 C py
Vector 140 Occ=0.000000D+00 E= 8.697944D-01
MO Center= 1.2D+00, -1.2D+00, 7.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.040088 3 C s 184 10.804901 7 C s
217 -10.030424 8 C s 155 -9.182135 6 C s
159 8.038413 6 C s 274 -7.578607 10 S s
213 -6.546157 8 C s 126 5.766549 5 C s
74 -5.203448 3 C py 188 -4.492747 7 C s
Vector 141 Occ=0.000000D+00 E= 8.734566D-01
MO Center= 2.1D-01, -6.3D-01, 2.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.936665 6 C s 213 5.346732 8 C s
217 -5.245911 8 C s 101 -5.007872 4 C s
102 -4.788196 4 C px 10 -4.669766 1 C s
97 -4.545744 4 C s 267 -4.341428 10 S s
74 -4.261364 3 C py 155 -4.044356 6 C s
Vector 142 Occ=0.000000D+00 E= 8.870993D-01
MO Center= -6.1D-02, 5.2D-01, -1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.180455 6 C s 217 -4.389879 8 C s
74 -4.017479 3 C py 10 -3.120312 1 C s
103 2.604992 4 C py 43 2.215797 2 O s
102 -2.151357 4 C px 161 1.670524 6 C py
188 -1.670200 7 C s 97 1.563850 4 C s
Vector 143 Occ=0.000000D+00 E= 9.074846D-01
MO Center= -1.3D+00, 1.5D+00, -7.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.881718 6 C s 10 17.589003 1 C s
43 -10.685815 2 O s 102 9.651780 4 C px
74 9.109100 3 C py 101 8.237751 4 C s
132 -8.166306 5 C py 72 6.543775 3 C s
130 -6.433611 5 C s 217 6.349576 8 C s
Vector 144 Occ=0.000000D+00 E= 9.091472D-01
MO Center= 1.7D-01, 4.0D-01, 1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.357556 3 C s 155 -9.138201 6 C s
159 -6.016409 6 C s 102 5.455553 4 C px
10 5.078194 1 C s 132 -5.077154 5 C py
97 -4.712480 4 C s 215 -4.086020 8 C py
104 3.704636 4 C pz 128 -3.710734 5 C py
Vector 145 Occ=0.000000D+00 E= 9.379556D-01
MO Center= 6.3D-01, -4.4D-01, 5.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.404594 8 C s 72 6.193753 3 C s
68 6.025365 3 C s 10 5.823285 1 C s
217 -4.998648 8 C s 43 -4.890500 2 O s
98 4.700028 4 C px 128 -4.112622 5 C py
70 3.428602 3 C py 215 3.439697 8 C py
Vector 146 Occ=0.000000D+00 E= 9.427084D-01
MO Center= 4.1D-01, -2.0D-01, 4.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.503563 6 C s 217 -7.284233 8 C s
68 5.363721 3 C s 213 -4.507951 8 C s
10 4.419412 1 C s 98 4.362828 4 C px
72 3.973696 3 C s 126 -3.903981 5 C s
184 3.677586 7 C s 43 -3.239913 2 O s
Vector 147 Occ=0.000000D+00 E= 9.525164D-01
MO Center= 4.7D-01, 9.1D-02, 4.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.930094 8 C s 126 -9.646911 5 C s
184 -9.381218 7 C s 97 8.874487 4 C s
72 -6.545527 3 C s 155 6.457663 6 C s
68 -5.465104 3 C s 217 4.861220 8 C s
10 4.578116 1 C s 130 4.061524 5 C s
Vector 148 Occ=0.000000D+00 E= 9.738396D-01
MO Center= 5.6D-01, -1.2D+00, 8.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.193964 6 C s 217 -14.133942 8 C s
72 9.832843 3 C s 188 -6.572796 7 C s
74 -5.802903 3 C py 68 5.398493 3 C s
43 -4.745015 2 O s 155 -4.722916 6 C s
10 4.477759 1 C s 185 3.310181 7 C px
Vector 149 Occ=0.000000D+00 E= 9.856230D-01
MO Center= 2.5D-01, -4.7D-01, 3.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.356848 8 C s 159 -4.359587 6 C s
72 -4.254812 3 C s 213 3.727180 8 C s
188 3.473365 7 C s 246 -3.194964 9 O s
155 2.762527 6 C s 184 -2.757259 7 C s
74 2.405447 3 C py 216 -2.293917 8 C pz
Vector 150 Occ=0.000000D+00 E= 9.945712D-01
MO Center= -2.0D-01, -1.0D-01, -8.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.369017 3 C s 213 7.063647 8 C s
184 -5.504168 7 C s 217 -3.841693 8 C s
68 3.692393 3 C s 215 -3.684516 8 C py
159 3.424061 6 C s 155 3.062420 6 C s
10 2.671937 1 C s 214 2.653972 8 C px
Vector 151 Occ=0.000000D+00 E= 1.008589D+00
MO Center= -1.9D+00, 1.2D+00, -1.2D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.850356 3 C s 101 3.356808 4 C s
217 -3.326148 8 C s 10 3.290783 1 C s
213 3.195846 8 C s 68 2.631499 3 C s
43 -2.373328 2 O s 274 -2.172700 10 S s
188 -2.060202 7 C s 130 -1.990099 5 C s
Vector 152 Occ=0.000000D+00 E= 1.021987D+00
MO Center= -1.1D-01, 1.3D-01, -1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.830519 3 C s 68 13.693421 3 C s
159 13.163634 6 C s 217 -11.715975 8 C s
97 -7.849275 4 C s 43 -6.627770 2 O s
213 6.442549 8 C s 10 6.344107 1 C s
188 -5.910742 7 C s 74 -5.255260 3 C py
Vector 153 Occ=0.000000D+00 E= 1.029407D+00
MO Center= -2.0D-01, 2.1D-01, -1.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.768657 3 C s 217 -9.450991 8 C s
10 7.699327 1 C s 101 6.739058 4 C s
188 -6.027603 7 C s 184 -5.453810 7 C s
43 -5.363132 2 O s 130 -4.431163 5 C s
214 3.937628 8 C px 160 -3.907295 6 C px
Vector 154 Occ=0.000000D+00 E= 1.045506D+00
MO Center= 3.4D-02, 3.4D-01, 3.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.889669 3 C s 70 -7.894649 3 C py
97 7.857789 4 C s 43 7.414467 2 O s
155 6.195920 6 C s 213 -5.959364 8 C s
159 -5.866196 6 C s 184 -4.140362 7 C s
98 -4.089630 4 C px 161 -4.011903 6 C py
Vector 155 Occ=0.000000D+00 E= 1.069091D+00
MO Center= 5.7D-01, -2.0D-01, 4.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.694603 3 C s 184 -15.567887 7 C s
217 -14.456396 8 C s 126 11.530390 5 C s
159 10.616269 6 C s 156 -8.532145 6 C px
188 -8.332994 7 C s 157 -7.433351 6 C py
68 7.205736 3 C s 128 -6.305122 5 C py
Vector 156 Occ=0.000000D+00 E= 1.085260D+00
MO Center= -1.7D-01, 4.5D-01, -2.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.621445 3 C s 217 -13.415484 8 C s
97 9.052519 4 C s 70 -8.980330 3 C py
188 -8.930844 7 C s 101 8.300685 4 C s
215 -8.172595 8 C py 130 -7.959444 5 C s
213 -7.233218 8 C s 69 -6.567779 3 C px
Vector 157 Occ=0.000000D+00 E= 1.089975D+00
MO Center= -2.9D-01, 2.8D-01, -1.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.383176 3 C s 217 -15.458358 8 C s
101 12.002717 4 C s 130 -11.059453 5 C s
188 -10.971571 7 C s 97 9.183093 4 C s
126 -9.116185 5 C s 132 -7.923427 5 C py
43 -7.844498 2 O s 69 -7.723935 3 C px
Vector 158 Occ=0.000000D+00 E= 1.106307D+00
MO Center= 1.3D-01, -4.7D-02, 1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.512894 4 C s 215 -6.204401 8 C py
186 5.836456 7 C py 214 -4.889156 8 C px
246 -4.863108 9 O s 10 -4.251983 1 C s
99 -4.002466 4 C py 127 3.799266 5 C px
126 -3.699783 5 C s 98 -3.543423 4 C px
Vector 159 Occ=0.000000D+00 E= 1.140426D+00
MO Center= -7.4D-01, 2.0D-01, -3.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 9.845650 8 C py 213 9.584474 8 C s
70 9.495109 3 C py 97 -7.097706 4 C s
185 -5.877123 7 C px 10 5.296133 1 C s
43 -5.168819 2 O s 157 -4.840553 6 C py
69 4.511679 3 C px 98 3.919199 4 C px
Vector 160 Occ=0.000000D+00 E= 1.153467D+00
MO Center= -7.9D-01, 6.9D-01, -4.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.073194 3 C s 217 -4.148715 8 C s
214 3.447959 8 C px 246 2.681531 9 O s
68 -2.337257 3 C s 188 -2.304405 7 C s
97 2.173027 4 C s 71 -2.149369 3 C pz
69 -1.860194 3 C px 98 -1.719498 4 C px
Vector 161 Occ=0.000000D+00 E= 1.163574D+00
MO Center= 3.3D-01, 4.6D-01, 1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.318222 5 C s 274 5.097961 10 S s
217 -4.358930 8 C s 160 -3.684029 6 C px
184 -3.507048 7 C s 97 -3.120900 4 C s
155 -3.032595 6 C s 161 3.028486 6 C py
157 -2.896185 6 C py 188 -2.513064 7 C s
Vector 162 Occ=0.000000D+00 E= 1.172383D+00
MO Center= -1.2D+00, 8.2D-01, -6.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.325937 7 C s 68 7.806344 3 C s
214 -7.774625 8 C px 97 -7.062282 4 C s
217 5.504657 8 C s 72 -5.465964 3 C s
246 -5.414726 9 O s 216 -5.311724 8 C pz
70 -5.250490 3 C py 213 -5.129419 8 C s
Vector 163 Occ=0.000000D+00 E= 1.182954D+00
MO Center= -3.9D-01, 1.1D+00, -1.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.941719 5 C s 97 4.628582 4 C s
99 -4.394640 4 C py 274 -3.839281 10 S s
184 3.604479 7 C s 217 2.992567 8 C s
161 -2.758724 6 C py 68 -2.522517 3 C s
159 -2.528710 6 C s 160 2.419654 6 C px
Vector 164 Occ=0.000000D+00 E= 1.190817D+00
MO Center= -6.0D-01, 8.2D-01, -2.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.502629 3 C s 97 -10.131487 4 C s
155 -8.581096 6 C s 126 6.259458 5 C s
213 -6.049041 8 C s 99 5.963603 4 C py
274 4.527301 10 S s 184 4.221789 7 C s
70 -4.000299 3 C py 161 3.864864 6 C py
Vector 165 Occ=0.000000D+00 E= 1.221836D+00
MO Center= -7.3D-01, 5.9D-01, -4.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.629558 3 C s 43 -2.595642 2 O s
97 -2.581529 4 C s 10 2.223510 1 C s
159 -2.053607 6 C s 213 -1.947010 8 C s
126 1.806364 5 C s 217 1.665466 8 C s
216 -1.445604 8 C pz 74 1.434430 3 C py
Vector 166 Occ=0.000000D+00 E= 1.237148D+00
MO Center= -1.4D+00, 1.5D+00, -7.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.037882 8 C s 68 6.379703 3 C s
159 -5.483822 6 C s 43 -5.259566 2 O s
74 5.090855 3 C py 188 4.584850 7 C s
126 -4.491889 5 C s 72 -4.457972 3 C s
157 3.708512 6 C py 160 3.717756 6 C px
Vector 167 Occ=0.000000D+00 E= 1.242025D+00
MO Center= -1.1D+00, 9.2D-01, -6.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.607963 8 C s 159 -3.382296 6 C s
68 3.183055 3 C s 72 -2.619923 3 C s
184 2.614438 7 C s 188 2.585540 7 C s
160 2.458289 6 C px 274 -2.403624 10 S s
126 2.017297 5 C s 161 -2.001172 6 C py
Vector 168 Occ=0.000000D+00 E= 1.259468D+00
MO Center= -2.0D-01, 7.9D-01, -6.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.131931 3 C s 97 -16.846240 4 C s
155 -15.136441 6 C s 213 -15.016029 8 C s
184 14.169317 7 C s 126 12.037780 5 C s
127 -7.463096 5 C px 156 7.063164 6 C px
186 6.427953 7 C py 99 5.963261 4 C py
Vector 169 Occ=0.000000D+00 E= 1.267985D+00
MO Center= -8.7D-01, 9.7D-01, -5.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.419923 5 C s 159 -11.580497 6 C s
184 11.098577 7 C s 155 -9.608067 6 C s
68 9.241076 3 C s 217 8.594145 8 C s
97 -8.264741 4 C s 157 -6.642228 6 C py
186 6.525419 7 C py 102 5.775279 4 C px
Vector 170 Occ=0.000000D+00 E= 1.282521D+00
MO Center= -2.0D+00, 9.6D-01, -1.1D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -7.338529 8 C s 184 6.854922 7 C s
72 6.204328 3 C s 246 3.424343 9 O s
274 -2.927292 10 S s 155 -2.903217 6 C s
161 -2.822024 6 C py 186 2.800711 7 C py
69 -2.781604 3 C px 217 -2.705826 8 C s
Vector 171 Occ=0.000000D+00 E= 1.304248D+00
MO Center= -4.7D-01, -8.2D-02, -2.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.433123 7 C s 126 18.711646 5 C s
155 -16.521301 6 C s 97 -14.749698 4 C s
213 -9.830680 8 C s 68 9.740907 3 C s
186 7.987638 7 C py 99 7.377448 4 C py
214 -7.029521 8 C px 39 6.803033 2 O s
Vector 172 Occ=0.000000D+00 E= 1.308076D+00
MO Center= -6.8D-01, 2.3D-01, -2.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 32.112556 8 C s 155 27.764925 6 C s
97 25.700890 4 C s 126 -25.618432 5 C s
68 -24.394368 3 C s 184 -24.491961 7 C s
186 -12.022542 7 C py 70 11.369152 3 C py
99 -10.943219 4 C py 214 10.396687 8 C px
Vector 173 Occ=0.000000D+00 E= 1.321396D+00
MO Center= -5.1D-01, 4.4D-01, -4.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.548250 8 C s 126 6.275968 5 C s
68 3.588359 3 C s 214 -2.890207 8 C px
155 -2.872960 6 C s 128 -2.566055 5 C py
157 -2.516893 6 C py 246 -2.499964 9 O s
187 -2.009013 7 C pz 10 1.992128 1 C s
Vector 174 Occ=0.000000D+00 E= 1.331973D+00
MO Center= 6.4D-03, 1.3D-01, 6.8D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.863756 4 C s 184 -16.358142 7 C s
155 10.039909 6 C s 213 7.051928 8 C s
99 -6.151153 4 C py 68 -5.442168 3 C s
156 -5.463537 6 C px 186 -5.065755 7 C py
159 4.398479 6 C s 126 -4.357058 5 C s
Vector 175 Occ=0.000000D+00 E= 1.354368D+00
MO Center= -1.0D+00, 2.5D-01, -5.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -16.828022 5 C s 72 15.473296 3 C s
217 -12.894251 8 C s 213 11.006134 8 C s
155 10.753184 6 C s 97 8.428896 4 C s
188 -8.242650 7 C s 99 -6.177478 4 C py
127 6.127302 5 C px 219 -5.922855 8 C py
Vector 176 Occ=0.000000D+00 E= 1.368906D+00
MO Center= -6.4D-01, 4.7D-01, -4.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.991044 8 C s 184 -2.919008 7 C s
159 2.780551 6 C s 97 2.092220 4 C s
98 1.660480 4 C px 101 -1.586773 4 C s
156 -1.551866 6 C px 68 -1.510287 3 C s
10 -1.486822 1 C s 126 -1.460782 5 C s
Vector 177 Occ=0.000000D+00 E= 1.373322D+00
MO Center= -1.3D+00, 2.4D-01, -9.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.192588 5 C s 217 4.370575 8 C s
213 -4.222338 8 C s 159 -4.140394 6 C s
72 -4.115097 3 C s 155 -3.693513 6 C s
98 -2.546878 4 C px 218 2.548181 8 C px
127 -2.189905 5 C px 188 2.192594 7 C s
Vector 178 Occ=0.000000D+00 E= 1.379436D+00
MO Center= -9.9D-02, -6.1D-02, 2.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.963097 4 C s 126 -9.854770 5 C s
184 -8.378120 7 C s 213 7.895258 8 C s
155 -6.396634 6 C s 214 5.004478 8 C px
10 -4.226009 1 C s 99 -4.233015 4 C py
242 3.706141 9 O s 185 3.502903 7 C px
Vector 179 Occ=0.000000D+00 E= 1.381942D+00
MO Center= -4.4D-01, 7.3D-02, -2.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.275133 6 C s 185 -6.556590 7 C px
97 -6.392850 4 C s 10 -6.353801 1 C s
215 5.550934 8 C py 184 5.231448 7 C s
43 5.021026 2 O s 68 -4.942689 3 C s
159 4.839104 6 C s 187 -4.259053 7 C pz
Vector 180 Occ=0.000000D+00 E= 1.404427D+00
MO Center= -4.7D-01, 4.6D-01, -2.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.995948 1 C s 72 7.172580 3 C s
242 -4.290614 9 O s 217 -3.577634 8 C s
130 -3.376595 5 C s 101 3.212206 4 C s
43 -3.120318 2 O s 215 -3.032343 8 C py
185 2.788195 7 C px 188 -2.669960 7 C s
Vector 181 Occ=0.000000D+00 E= 1.413532D+00
MO Center= -4.3D-01, 4.7D-01, -1.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.823275 4 C s 10 -6.930689 1 C s
14 -6.188544 1 C s 72 5.298357 3 C s
98 -5.172593 4 C px 242 5.062217 9 O s
126 4.823216 5 C s 215 4.784101 8 C py
68 -4.286272 3 C s 159 -4.135289 6 C s
Vector 182 Occ=0.000000D+00 E= 1.423585D+00
MO Center= -4.8D-01, 5.1D-01, -1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.413059 3 C s 155 -13.053022 6 C s
159 9.502756 6 C s 217 -8.242215 8 C s
97 -7.520863 4 C s 184 7.403882 7 C s
69 6.825314 3 C px 72 6.372063 3 C s
98 4.753012 4 C px 71 4.548539 3 C pz
Vector 183 Occ=0.000000D+00 E= 1.448539D+00
MO Center= -7.0D-01, 7.2D-01, -3.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.969643 3 C s 213 -9.455600 8 C s
184 7.847803 7 C s 217 6.350517 8 C s
155 -4.982810 6 C s 274 -4.355093 10 S s
72 -4.152156 3 C s 188 4.031693 7 C s
186 3.809129 7 C py 214 -3.708675 8 C px
Vector 184 Occ=0.000000D+00 E= 1.460468D+00
MO Center= -5.0D-01, 2.8D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.238813 3 C s 98 5.862741 4 C px
10 5.018103 1 C s 128 -4.790201 5 C py
39 -4.209036 2 O s 100 3.799249 4 C pz
126 -3.798977 5 C s 14 3.450669 1 C s
155 -3.307647 6 C s 43 -3.271277 2 O s
Vector 185 Occ=0.000000D+00 E= 1.465470D+00
MO Center= 5.6D-01, -5.4D-01, 6.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.133438 7 C s 126 9.069588 5 C s
155 -7.162154 6 C s 274 -5.218074 10 S s
72 4.959823 3 C s 98 -4.020254 4 C px
161 -3.581568 6 C py 101 3.518238 4 C s
186 3.363054 7 C py 127 -3.161453 5 C px
Vector 186 Occ=0.000000D+00 E= 1.473760D+00
MO Center= 4.2D-01, 4.7D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.101779 6 C s 184 -9.095728 7 C s
217 8.930537 8 C s 72 -8.488360 3 C s
213 -6.937751 8 C s 97 6.901258 4 C s
10 -6.837964 1 C s 159 -6.179618 6 C s
98 -5.961012 4 C px 128 5.167562 5 C py
Vector 187 Occ=0.000000D+00 E= 1.481427D+00
MO Center= -8.7D-01, 8.2D-01, -3.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.531603 3 C s 126 19.444498 5 C s
97 -15.481158 4 C s 155 -14.423764 6 C s
184 12.729240 7 C s 213 -10.548349 8 C s
214 -9.619320 8 C px 242 -9.577828 9 O s
70 -8.764360 3 C py 99 8.151799 4 C py
Vector 188 Occ=0.000000D+00 E= 1.493263D+00
MO Center= -8.2D-01, 5.6D-01, -5.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.816094 4 C s 217 7.215477 8 C s
72 -6.416439 3 C s 68 -6.221905 3 C s
213 -6.023294 8 C s 39 5.730152 2 O s
70 -5.186143 3 C py 188 4.665921 7 C s
184 4.499243 7 C s 274 -3.397587 10 S s
Vector 189 Occ=0.000000D+00 E= 1.501368D+00
MO Center= -5.4D-01, 3.1D-01, -3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.328211 6 C s 184 -14.776939 7 C s
68 -12.038576 3 C s 126 -11.183338 5 C s
70 8.864717 3 C py 213 8.777914 8 C s
214 7.658238 8 C px 186 -6.414789 7 C py
242 5.542169 9 O s 39 -5.360333 2 O s
Vector 190 Occ=0.000000D+00 E= 1.510221D+00
MO Center= 5.7D-01, -3.8D-01, 3.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.295346 7 C s 68 9.228746 3 C s
155 -9.136698 6 C s 97 -6.483391 4 C s
126 6.428351 5 C s 274 5.944719 10 S s
156 4.859471 6 C px 185 4.143920 7 C px
161 3.484976 6 C py 72 -3.386949 3 C s
Vector 191 Occ=0.000000D+00 E= 1.518899D+00
MO Center= -1.7D-01, 1.7D-01, 7.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.463414 4 C s 213 -7.628104 8 C s
126 -6.666397 5 C s 72 -6.478889 3 C s
217 4.891875 8 C s 99 -3.827055 4 C py
155 3.732932 6 C s 127 3.689209 5 C px
128 -3.083680 5 C py 185 -3.057461 7 C px
Vector 192 Occ=0.000000D+00 E= 1.531761D+00
MO Center= -3.3D-01, 1.0D+00, -1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.548910 7 C s 155 -11.230981 6 C s
72 -9.678242 3 C s 97 7.543643 4 C s
101 -7.005126 4 C s 132 6.183971 5 C py
14 -5.497820 1 C s 130 5.513806 5 C s
213 -5.130893 8 C s 159 4.849711 6 C s
Vector 193 Occ=0.000000D+00 E= 1.533431D+00
MO Center= -3.3D-02, 5.2D-01, -8.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.300727 4 C s 213 -11.641140 8 C s
126 -8.524958 5 C s 155 6.657624 6 C s
99 -5.988788 4 C py 127 5.829787 5 C px
128 -4.863663 5 C py 39 -3.885923 2 O s
156 -3.885510 6 C px 129 3.477977 5 C pz
Vector 194 Occ=0.000000D+00 E= 1.558943D+00
MO Center= 2.4D-01, 6.5D-01, 1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.673715 5 C s 155 -16.647070 6 C s
217 -13.200714 8 C s 72 11.194988 3 C s
159 10.642292 6 C s 68 -9.246191 3 C s
74 -7.202883 3 C py 188 -6.670518 7 C s
157 -6.458979 6 C py 128 -5.112711 5 C py
Vector 195 Occ=0.000000D+00 E= 1.576898D+00
MO Center= -5.6D-01, 5.1D-02, -2.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.268599 3 C s 97 -16.767318 4 C s
126 11.776599 5 C s 72 -11.603602 3 C s
217 11.416542 8 C s 157 -9.737684 6 C py
214 -8.989451 8 C px 69 8.312251 3 C px
128 -7.678100 5 C py 159 -7.408935 6 C s
Vector 196 Occ=0.000000D+00 E= 1.583715D+00
MO Center= -2.4D+00, 1.5D+00, -1.4D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.144921 3 C s 217 6.094901 8 C s
159 -5.915720 6 C s 97 -4.508003 4 C s
72 -3.732857 3 C s 320 -3.727248 13 H s
13 -3.227568 1 C pz 74 3.159886 3 C py
310 3.167695 12 H s 188 3.024496 7 C s
Vector 197 Occ=0.000000D+00 E= 1.599086D+00
MO Center= -1.6D+00, 1.4D+00, -8.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.175897 6 C s 217 -8.817181 8 C s
74 -6.983629 3 C py 126 6.362835 5 C s
102 -5.808395 4 C px 97 -5.710934 4 C s
98 5.313299 4 C px 128 -5.332502 5 C py
132 5.236371 5 C py 101 -5.153899 4 C s
Vector 198 Occ=0.000000D+00 E= 1.606001D+00
MO Center= 3.5D-02, 6.2D-01, 4.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.603317 3 C s 126 -8.446588 5 C s
217 6.073029 8 C s 14 -5.230448 1 C s
159 -5.007723 6 C s 184 -4.667643 7 C s
215 -4.619768 8 C py 155 4.338309 6 C s
131 -4.028509 5 C px 214 3.936934 8 C px
Vector 199 Occ=0.000000D+00 E= 1.621298D+00
MO Center= -6.3D-01, 9.8D-01, -3.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 15.344845 3 C py 213 11.435215 8 C s
39 -10.462151 2 O s 215 9.057914 8 C py
72 -8.078394 3 C s 217 7.915911 8 C s
98 7.773232 4 C px 128 -6.975479 5 C py
10 6.697478 1 C s 43 -6.385575 2 O s
Vector 200 Occ=0.000000D+00 E= 1.640877D+00
MO Center= -6.9D-01, 5.5D-01, -4.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.150953 1 C s 126 -11.028716 5 C s
155 8.855124 6 C s 242 -7.393113 9 O s
214 -6.630770 8 C px 39 6.375487 2 O s
69 6.145394 3 C px 184 -5.469907 7 C s
216 -4.473940 8 C pz 71 4.286692 3 C pz
Vector 201 Occ=0.000000D+00 E= 1.652054D+00
MO Center= -6.6D-01, 6.9D-01, -3.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.341243 1 C s 184 -12.720051 7 C s
159 -11.486572 6 C s 213 7.718874 8 C s
43 -7.096021 2 O s 217 6.456155 8 C s
101 5.847083 4 C s 242 5.780708 9 O s
103 -5.720438 4 C py 74 5.550713 3 C py
Vector 202 Occ=0.000000D+00 E= 1.665709D+00
MO Center= 4.4D-01, 9.1D-02, 4.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.579255 6 C s 102 -3.648475 4 C px
213 3.361530 8 C s 132 3.256874 5 C py
214 3.193490 8 C px 101 -2.711382 4 C s
186 -2.590590 7 C py 267 -2.477947 10 S s
74 -2.413628 3 C py 162 2.248703 6 C pz
Vector 203 Occ=0.000000D+00 E= 1.685485D+00
MO Center= 2.1D-01, -3.8D-01, -4.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.254719 1 C s 184 10.998503 7 C s
213 -8.136478 8 C s 267 -7.763882 10 S s
159 7.655221 6 C s 14 6.856508 1 C s
160 5.126842 6 C px 68 4.973260 3 C s
72 -4.788281 3 C s 74 -4.136835 3 C py
Vector 204 Occ=0.000000D+00 E= 1.692268D+00
MO Center= -2.6D-01, -3.5D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 18.785980 8 C s 155 18.285432 6 C s
184 -17.794535 7 C s 68 -11.787247 3 C s
97 8.934090 4 C s 217 7.897743 8 C s
126 -7.623629 5 C s 159 -6.904942 6 C s
267 -6.732455 10 S s 70 5.594300 3 C py
Vector 205 Occ=0.000000D+00 E= 1.700707D+00
MO Center= -5.4D-01, 3.2D-01, -2.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.683620 3 C s 97 -6.746098 4 C s
126 6.628415 5 C s 184 6.121398 7 C s
155 -5.570282 6 C s 213 -4.194978 8 C s
72 4.079903 3 C s 10 3.370852 1 C s
43 -3.233659 2 O s 157 -2.892540 6 C py
Vector 206 Occ=0.000000D+00 E= 1.713960D+00
MO Center= -1.3D-01, 1.3D-01, -8.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.466752 4 C s 213 23.428648 8 C s
184 -15.174578 7 C s 126 -14.828479 5 C s
68 -12.648483 3 C s 155 12.254758 6 C s
10 10.677445 1 C s 274 9.624305 10 S s
161 9.416956 6 C py 214 9.130224 8 C px
Vector 207 Occ=0.000000D+00 E= 1.727389D+00
MO Center= -2.2D-01, 8.3D-01, -1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.381182 7 C s 10 9.329540 1 C s
68 -7.472570 3 C s 126 -6.055594 5 C s
159 -6.072436 6 C s 97 4.820082 4 C s
6 -4.530823 1 C s 215 4.072160 8 C py
102 3.465259 4 C px 132 -3.424927 5 C py
Vector 208 Occ=0.000000D+00 E= 1.732738D+00
MO Center= -7.9D-01, 9.6D-01, -4.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 27.299082 3 C s 213 -22.182795 8 C s
97 -21.265998 4 C s 184 20.251631 7 C s
126 18.012865 5 C s 10 15.492625 1 C s
155 -14.899131 6 C s 72 12.948335 3 C s
217 -11.014654 8 C s 69 8.770735 3 C px
Vector 209 Occ=0.000000D+00 E= 1.790586D+00
MO Center= 1.9D-03, 3.7D-03, 1.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.314139 7 C s 217 -12.592343 8 C s
155 -12.066904 6 C s 97 -11.272845 4 C s
72 11.023968 3 C s 126 10.423986 5 C s
213 -9.899051 8 C s 159 9.396588 6 C s
68 9.113966 3 C s 215 6.239471 8 C py
Vector 210 Occ=0.000000D+00 E= 1.800254D+00
MO Center= -1.9D+00, 1.6D+00, -1.1D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.725346 1 C s 6 -11.176996 1 C s
97 -10.038782 4 C s 27 -7.426635 1 C dyy
43 -6.635657 2 O s 69 6.603322 3 C px
29 -6.394323 1 C dzz 24 -5.428906 1 C dxx
98 5.352164 4 C px 68 4.863263 3 C s
Vector 211 Occ=0.000000D+00 E= 1.843834D+00
MO Center= -1.1D+00, 6.0D-01, -6.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.822269 3 C s 213 -15.000983 8 C s
97 -9.376894 4 C s 72 9.224334 3 C s
70 -9.177291 3 C py 155 -8.892622 6 C s
215 -8.536898 8 C py 126 8.336721 5 C s
184 8.102064 7 C s 242 -7.518724 9 O s
Vector 212 Occ=0.000000D+00 E= 1.859711D+00
MO Center= 7.5D-01, -4.3D-01, 4.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.507655 3 C s 126 4.071580 5 C s
213 -3.881699 8 C s 217 -3.771667 8 C s
186 3.529208 7 C py 190 3.235421 7 C py
350 3.025280 16 H s 131 2.902580 5 C px
351 2.827773 16 H s 188 -2.524525 7 C s
Vector 213 Occ=0.000000D+00 E= 1.901958D+00
MO Center= 1.3D+00, -1.2D+00, 7.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.059551 3 C s 217 -9.274825 8 C s
188 -5.332373 7 C s 160 -4.174777 6 C px
213 -3.934109 8 C s 159 3.491663 6 C s
128 3.227274 5 C py 219 -3.240095 8 C py
215 -3.145401 8 C py 74 -3.098372 3 C py
Vector 214 Occ=0.000000D+00 E= 1.940697D+00
MO Center= 6.2D-01, -1.3D+00, 3.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.032106 7 C s 155 -6.970930 6 C s
97 -5.858654 4 C s 68 5.277549 3 C s
213 -5.200772 8 C s 156 4.725880 6 C px
185 4.399637 7 C px 214 -3.733286 8 C px
126 3.656362 5 C s 242 -3.486231 9 O s
Vector 215 Occ=0.000000D+00 E= 1.964734D+00
MO Center= 4.9D-01, -1.0D+00, 2.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -3.361927 10 S s 97 3.083213 4 C s
217 2.558738 8 C s 159 -2.258365 6 C s
160 2.269444 6 C px 161 -2.201491 6 C py
200 2.036128 7 C dxz 68 -2.014075 3 C s
281 1.736865 10 S px 184 -1.710088 7 C s
Vector 216 Occ=0.000000D+00 E= 1.983889D+00
MO Center= -1.2D+00, 1.1D-01, -7.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.024314 10 S s 10 -1.729126 1 C s
97 -1.646362 4 C s 231 -1.536843 8 C dyz
14 -1.499989 1 C s 68 1.415213 3 C s
198 -1.232079 7 C dxx 39 1.219472 2 O s
126 1.218061 5 C s 213 -1.131870 8 C s
Vector 217 Occ=0.000000D+00 E= 2.037939D+00
MO Center= 9.6D-01, -8.2D-01, 6.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.140121 8 C s 184 -6.372893 7 C s
70 5.423590 3 C py 126 5.267244 5 C s
157 -5.092621 6 C py 215 4.581832 8 C py
217 4.466931 8 C s 72 -4.286035 3 C s
185 -4.191027 7 C px 128 -3.887840 5 C py
Vector 218 Occ=0.000000D+00 E= 2.067992D+00
MO Center= 3.7D-01, -1.5D-01, 2.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.753342 6 C s 274 -4.274926 10 S s
155 3.997796 6 C s 184 -3.818978 7 C s
217 -3.826520 8 C s 72 3.745382 3 C s
126 -3.394157 5 C s 157 3.017950 6 C py
340 2.703165 15 H s 142 -2.632334 5 C dxz
Vector 219 Occ=0.000000D+00 E= 2.077197D+00
MO Center= 1.2D-02, 3.5D-02, -7.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.995716 7 C s 159 5.497980 6 C s
155 4.649666 6 C s 274 -3.992502 10 S s
68 -3.920531 3 C s 213 3.860698 8 C s
340 2.716055 15 H s 156 -2.644962 6 C px
186 -2.561886 7 C py 74 -2.409272 3 C py
Vector 220 Occ=0.000000D+00 E= 2.095584D+00
MO Center= 5.6D-01, 1.4D-01, 3.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.296233 6 C dxy 155 6.098539 6 C s
217 -5.303455 8 C s 184 -4.921345 7 C s
72 4.596712 3 C s 173 3.977788 6 C dyz
126 -3.902487 5 C s 141 3.843842 5 C dxy
159 3.820756 6 C s 340 -3.598055 15 H s
Vector 221 Occ=0.000000D+00 E= 2.126278D+00
MO Center= -1.3D-02, 4.1D-02, -3.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 5.990852 6 C dxy 213 -5.336557 8 C s
340 -4.749629 15 H s 70 -4.655024 3 C py
141 3.718535 5 C dxy 173 3.572584 6 C dyz
350 -3.559504 16 H s 199 3.448854 7 C dxy
217 -3.391452 8 C s 155 3.269896 6 C s
Vector 222 Occ=0.000000D+00 E= 2.139840D+00
MO Center= 7.7D-01, 9.6D-01, 5.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -12.381017 5 C s 97 11.459164 4 C s
68 -7.757874 3 C s 155 6.158808 6 C s
99 -5.491374 4 C py 143 -5.017704 5 C dyy
127 4.674062 5 C px 113 4.513889 4 C dxz
213 4.333780 8 C s 184 -3.963666 7 C s
Vector 223 Occ=0.000000D+00 E= 2.194996D+00
MO Center= -1.5D+00, 1.3D+00, -8.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.989179 4 C s 126 -1.790836 5 C s
26 -1.392696 1 C dxz 68 -1.274096 3 C s
217 -1.256987 8 C s 113 1.140279 4 C dxz
170 1.048235 6 C dxy 24 1.016723 1 C dxx
55 -0.934954 2 O dxz 200 -0.937212 7 C dxz
Vector 224 Occ=0.000000D+00 E= 2.252435D+00
MO Center= -6.5D-01, 3.5D-01, -4.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.124088 3 C s 97 8.880589 4 C s
184 -8.861091 7 C s 217 -8.725751 8 C s
126 -7.967772 5 C s 155 7.442503 6 C s
214 6.029405 8 C px 188 -5.684376 7 C s
70 5.178047 3 C py 43 -5.064652 2 O s
Vector 225 Occ=0.000000D+00 E= 2.298564D+00
MO Center= 1.6D+00, -1.2D+00, 8.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -5.344676 15 H s 122 5.276260 5 C s
140 4.711560 5 C dxx 142 4.599299 5 C dxz
172 -4.092820 6 C dyy 114 -3.974102 4 C dyy
159 3.937330 6 C s 93 -3.519331 4 C s
169 -3.304633 6 C dxx 330 3.218188 14 H s
Vector 226 Occ=0.000000D+00 E= 2.352600D+00
MO Center= 8.7D-01, -6.0D-01, 4.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.058055 15 H s 114 3.519962 4 C dyy
140 -3.208220 5 C dxx 330 -3.131864 14 H s
142 -3.051510 5 C dxz 126 2.952049 5 C s
122 -2.815866 5 C s 39 -2.775399 2 O s
97 -2.529141 4 C s 10 2.211498 1 C s
Vector 227 Occ=0.000000D+00 E= 2.374796D+00
MO Center= 6.7D-01, -6.2D-01, 3.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.329364 3 C s 39 4.082297 2 O s
217 -3.657554 8 C s 201 -3.527997 7 C dyy
350 3.061557 16 H s 180 -3.023110 7 C s
227 2.648122 8 C dxx 188 -2.244587 7 C s
155 -2.204338 6 C s 184 2.036756 7 C s
Vector 228 Occ=0.000000D+00 E= 2.385869D+00
MO Center= -1.2D+00, 4.2D-01, -7.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.187614 3 C s 39 2.822145 2 O s
86 2.244758 3 C dyz 229 2.225800 8 C dxz
217 -2.115649 8 C s 232 1.691894 8 C dzz
188 -1.519655 7 C s 231 1.444527 8 C dyz
330 -1.420541 14 H s 84 -1.406774 3 C dxz
Vector 229 Occ=0.000000D+00 E= 2.390547D+00
MO Center= 1.9D+00, -1.5D+00, 1.0D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -2.681131 6 C s 10 2.576070 1 C s
39 -2.551424 2 O s 97 2.544007 4 C s
126 -2.380708 5 C s 155 -2.180383 6 C s
128 -2.002548 5 C py 114 -1.987114 4 C dyy
213 1.994006 8 C s 330 1.872220 14 H s
Vector 230 Occ=0.000000D+00 E= 2.398121D+00
MO Center= -3.1D-02, 4.2D-01, -2.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 6.276729 4 C dyy 330 -6.265725 14 H s
72 5.823800 3 C s 340 4.362104 15 H s
93 3.799305 4 C s 142 -3.344216 5 C dxz
101 2.967388 4 C s 140 -2.969768 5 C dxx
213 2.943118 8 C s 83 2.686781 3 C dxy
Vector 231 Occ=0.000000D+00 E= 2.465989D+00
MO Center= 2.1D+00, -1.9D+00, 1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.410230 7 C s 213 -5.588678 8 C s
156 4.420950 6 C px 159 -3.961219 6 C s
158 3.341855 6 C pz 217 3.347335 8 C s
70 -3.165807 3 C py 155 -2.940542 6 C s
128 2.853181 5 C py 72 -2.668339 3 C s
Vector 232 Occ=0.000000D+00 E= 2.511659D+00
MO Center= 2.1D+00, -1.9D+00, 1.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.921183 5 C s 184 -4.125456 7 C s
213 2.614833 8 C s 97 -2.590454 4 C s
157 -2.097831 6 C py 293 -1.627856 10 S dxx
122 -1.553285 5 C s 214 1.422693 8 C px
281 1.429361 10 S px 140 -1.368881 5 C dxx
Vector 233 Occ=0.000000D+00 E= 2.532985D+00
MO Center= -2.1D-01, 4.8D-01, -1.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.706999 2 O s 159 5.082116 6 C s
230 3.303527 8 C dyy 350 -3.195389 16 H s
85 -3.139498 3 C dyy 201 2.991339 7 C dyy
122 -2.924714 5 C s 93 2.890446 4 C s
103 2.712139 4 C py 83 -2.611420 3 C dxy
Vector 234 Occ=0.000000D+00 E= 2.584483D+00
MO Center= -6.3D-01, 4.0D-02, -3.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.561370 2 O s 83 4.540997 3 C dxy
159 3.501768 6 C s 86 2.932099 3 C dyz
217 -2.924976 8 C s 157 -2.845019 6 C py
229 2.823620 8 C dxz 230 -2.722005 8 C dyy
201 -2.676691 7 C dyy 200 2.557827 7 C dxz
Vector 235 Occ=0.000000D+00 E= 2.686722D+00
MO Center= -2.6D-01, 3.8D-01, -1.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.861791 2 O s 70 -3.186609 3 C py
72 2.914535 3 C s 41 -2.851168 2 O py
155 2.799777 6 C s 64 -2.749320 3 C s
350 -2.727413 16 H s 242 -2.598727 9 O s
82 -2.467145 3 C dxx 84 -2.358706 3 C dxz
Vector 236 Occ=0.000000D+00 E= 2.725551D+00
MO Center= -1.3D+00, 7.3D-01, -7.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.916346 6 C s 97 4.582068 4 C s
126 -4.195957 5 C s 83 -3.786106 3 C dxy
184 -3.735178 7 C s 330 3.652224 14 H s
340 -3.291070 15 H s 68 -3.236321 3 C s
114 -3.201051 4 C dyy 159 -3.110481 6 C s
Vector 237 Occ=0.000000D+00 E= 2.741783D+00
MO Center= -1.2D+00, 1.2D+00, -6.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.100978 3 C s 97 -6.059285 4 C s
68 5.246932 3 C s 330 -4.970503 14 H s
83 4.912866 3 C dxy 114 4.784773 4 C dyy
213 -4.464649 8 C s 184 4.401081 7 C s
155 -4.155736 6 C s 340 4.152723 15 H s
Vector 238 Occ=0.000000D+00 E= 2.792366D+00
MO Center= 5.4D-01, -6.7D-01, 5.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.534047 10 S s 267 2.381096 10 S s
161 2.240649 6 C py 160 -2.029944 6 C px
126 1.957505 5 C s 360 -1.779232 17 H s
242 1.688611 9 O s 184 -1.651299 7 C s
73 -1.403516 3 C px 157 -1.393934 6 C py
Vector 239 Occ=0.000000D+00 E= 2.807818D+00
MO Center= 5.9D-01, -1.2D+00, 7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.594419 3 C s 126 -3.507703 5 C s
360 2.792209 17 H s 267 -2.654691 10 S s
184 2.489793 7 C s 157 2.315935 6 C py
217 -2.279027 8 C s 156 2.223001 6 C px
97 2.171680 4 C s 185 1.806179 7 C px
Vector 240 Occ=0.000000D+00 E= 2.822517D+00
MO Center= -9.3D-01, -6.2D-01, -4.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.676687 9 O s 214 4.058110 8 C px
274 -3.569470 10 S s 217 3.201012 8 C s
330 -2.879647 14 H s 83 2.678795 3 C dxy
114 2.687284 4 C dyy 161 -2.596952 6 C py
228 2.578460 8 C dxy 160 2.540272 6 C px
Vector 241 Occ=0.000000D+00 E= 2.846401D+00
MO Center= -1.5D+00, 6.3D-03, -9.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.418200 9 O s 68 -7.641166 3 C s
214 5.964860 8 C px 228 -5.916491 8 C dxy
83 -5.393514 3 C dxy 184 -4.652819 7 C s
243 4.631310 9 O px 39 -4.435862 2 O s
159 -4.342941 6 C s 97 4.183470 4 C s
Vector 242 Occ=0.000000D+00 E= 2.987727D+00
MO Center= 8.0D-01, 3.8D-01, 5.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.597849 10 S s 157 -1.248144 6 C py
360 -1.219314 17 H s 14 -1.208570 1 C s
156 -1.170110 6 C px 161 1.149598 6 C py
96 1.043754 4 C pz 128 -0.973683 5 C py
154 -0.977920 6 C pz 162 -0.949944 6 C pz
Vector 243 Occ=0.000000D+00 E= 3.009549D+00
MO Center= 8.2D-01, 2.4D-01, 5.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.237282 5 C pz 274 -1.145007 10 S s
340 -1.133106 15 H s 155 1.007076 6 C s
126 -0.915241 5 C s 121 -0.824886 5 C pz
300 -0.819574 11 H s 170 0.773933 6 C dxy
140 0.724792 5 C dxx 183 -0.713066 7 C pz
Vector 244 Occ=0.000000D+00 E= 3.021615D+00
MO Center= -1.6D+00, 2.0D+00, -9.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.808273 3 C s 217 -5.134964 8 C s
300 -5.141677 11 H s 188 -3.264864 7 C s
274 3.152778 10 S s 12 3.106387 1 C py
6 2.831938 1 C s 69 -2.845492 3 C px
97 2.594398 4 C s 10 -2.477580 1 C s
Vector 245 Occ=0.000000D+00 E= 3.039827D+00
MO Center= -4.2D-01, 1.9D-01, -2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.770032 3 C s 68 1.200555 3 C s
67 1.089710 3 C pz 300 -1.070397 11 H s
217 -0.940998 8 C s 183 -0.928582 7 C pz
160 -0.839144 6 C px 14 -0.829114 1 C s
340 -0.774515 15 H s 73 -0.770073 3 C px
Vector 246 Occ=0.000000D+00 E= 3.062690D+00
MO Center= -4.9D-01, -3.8D-02, -3.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.256923 8 C pz 274 1.194083 10 S s
213 -1.116224 8 C s 330 -1.082345 14 H s
340 -1.086211 15 H s 99 1.040827 4 C py
72 -1.015233 3 C s 97 -0.978584 4 C s
216 -0.960242 8 C pz 68 0.899520 3 C s
Vector 247 Occ=0.000000D+00 E= 3.073561D+00
MO Center= -4.0D-01, 1.6D+00, -1.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 4.642691 14 H s 97 4.383909 4 C s
72 4.089783 3 C s 43 -3.722730 2 O s
70 3.641043 3 C py 99 -3.643951 4 C py
300 -3.404604 11 H s 69 -2.953331 3 C px
39 -2.921215 2 O s 213 2.849944 8 C s
Vector 248 Occ=0.000000D+00 E= 3.159182D+00
MO Center= -2.0D-01, 2.5D-01, -8.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.252639 8 C s 72 5.042205 3 C s
184 4.865126 7 C s 159 4.493126 6 C s
68 2.777581 3 C s 186 2.696822 7 C py
350 2.635320 16 H s 188 -2.485269 7 C s
215 -2.489074 8 C py 340 -2.483917 15 H s
Vector 249 Occ=0.000000D+00 E= 3.178038D+00
MO Center= 9.1D-02, -1.2D-01, 4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.149928 7 C s 186 5.039950 7 C py
213 -5.013095 8 C s 68 4.357314 3 C s
214 -4.126785 8 C px 155 -3.898614 6 C s
39 3.762592 2 O s 350 3.766755 16 H s
72 2.818741 3 C s 216 -2.731957 8 C pz
Vector 250 Occ=0.000000D+00 E= 3.218199D+00
MO Center= -1.1D+00, 1.0D+00, -6.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.525144 3 C s 97 -5.911132 4 C s
10 4.140255 1 C s 39 4.081388 2 O s
99 4.100899 4 C py 217 -3.812215 8 C s
72 3.527845 3 C s 159 3.162965 6 C s
126 3.089035 5 C s 330 -2.893795 14 H s
Vector 251 Occ=0.000000D+00 E= 3.239382D+00
MO Center= -5.1D-01, 7.5D-01, -2.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.760236 3 C s 39 4.523958 2 O s
72 4.477200 3 C s 97 -4.121815 4 C s
217 -3.558475 8 C s 43 -3.069925 2 O s
10 2.423359 1 C s 126 2.350269 5 C s
99 2.278357 4 C py 188 -2.156524 7 C s
Vector 252 Occ=0.000000D+00 E= 3.281822D+00
MO Center= -7.1D-01, 7.1D-01, -4.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.050528 2 O s 184 3.308731 7 C s
10 -3.182514 1 C s 320 2.970724 13 H s
213 -1.943586 8 C s 155 -1.780532 6 C s
72 -1.764631 3 C s 310 1.541613 12 H s
186 1.503099 7 C py 6 -1.361549 1 C s
Vector 253 Occ=0.000000D+00 E= 3.287826D+00
MO Center= -4.7D-01, 5.4D-01, -2.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.728953 2 O s 10 -3.324034 1 C s
310 2.885139 12 H s 320 2.405279 13 H s
72 -2.207113 3 C s 242 1.781683 9 O s
6 -1.416551 1 C s 246 -1.300409 9 O s
14 1.248471 1 C s 274 1.242439 10 S s
Vector 254 Occ=0.000000D+00 E= 3.292675D+00
MO Center= -8.3D-02, 4.4D-01, 2.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.595071 9 O s 72 -2.160652 3 C s
184 -1.956341 7 C s 217 1.836520 8 C s
126 -1.629255 5 C s 213 1.590043 8 C s
97 1.439661 4 C s 155 1.356846 6 C s
310 1.343729 12 H s 10 -1.171641 1 C s
Vector 255 Occ=0.000000D+00 E= 3.306864D+00
MO Center= -1.8D+00, 1.3D+00, -1.2D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.942055 7 C s 213 -4.098479 8 C s
126 3.699024 5 C s 242 -3.573423 9 O s
155 -3.221792 6 C s 97 -3.136055 4 C s
72 3.007884 3 C s 186 2.388491 7 C py
214 -1.863775 8 C px 217 -1.813906 8 C s
Vector 256 Occ=0.000000D+00 E= 3.313046D+00
MO Center= -1.7D+00, 1.2D+00, -8.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.323837 7 C s 242 -3.137898 9 O s
213 -2.682040 8 C s 126 2.532093 5 C s
155 -2.176239 6 C s 97 -1.972168 4 C s
274 -1.743154 10 S s 72 1.712461 3 C s
310 -1.714358 12 H s 186 1.673408 7 C py
Vector 257 Occ=0.000000D+00 E= 3.368055D+00
MO Center= -1.5D-01, 2.6D-01, -6.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.819791 5 C s 97 -6.745692 4 C s
184 4.536405 7 C s 68 4.278138 3 C s
99 3.746350 4 C py 72 3.138787 3 C s
127 -3.079524 5 C px 330 -2.672580 14 H s
122 -2.601738 5 C s 93 2.380215 4 C s
Vector 258 Occ=0.000000D+00 E= 3.417956D+00
MO Center= -9.5D-01, 5.0D-01, -5.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.085304 9 O s 213 2.675115 8 C s
155 -2.613600 6 C s 310 -2.491073 12 H s
320 -2.438300 13 H s 340 2.155313 15 H s
39 -2.000762 2 O s 6 1.931041 1 C s
14 -1.784024 1 C s 97 -1.765944 4 C s
Vector 259 Occ=0.000000D+00 E= 3.446311D+00
MO Center= -5.0D-01, 6.3D-01, -2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.570030 8 C s 126 -2.137189 5 C s
242 1.847786 9 O s 184 -1.686516 7 C s
159 -1.507921 6 C s 155 1.355508 6 C s
274 1.277475 10 S s 186 -1.075255 7 C py
320 -0.959195 13 H s 216 0.917635 8 C pz
Vector 260 Occ=0.000000D+00 E= 3.457886D+00
MO Center= -2.4D-02, 3.2D-01, 2.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.177711 9 O s 155 4.805536 6 C s
184 -3.833469 7 C s 213 3.312283 8 C s
186 -3.026844 7 C py 214 2.061430 8 C px
39 1.998688 2 O s 68 -1.745139 3 C s
157 1.700492 6 C py 97 -1.606465 4 C s
Vector 261 Occ=0.000000D+00 E= 3.473246D+00
MO Center= 3.6D-01, 3.0D-01, 2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.657934 6 C s 217 -4.482946 8 C s
155 -4.152859 6 C s 72 4.074565 3 C s
126 3.921409 5 C s 213 -2.932085 8 C s
74 -2.667101 3 C py 68 2.439392 3 C s
330 -2.268962 14 H s 188 -2.199172 7 C s
Vector 262 Occ=0.000000D+00 E= 3.485116D+00
MO Center= -1.3D-01, 6.1D-01, -4.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.808663 3 C s 217 -6.613357 8 C s
97 -5.954630 4 C s 159 5.336957 6 C s
155 -3.542048 6 C s 188 -3.285629 7 C s
74 -3.200048 3 C py 340 2.487576 15 H s
184 2.059566 7 C s 93 1.870339 4 C s
Vector 263 Occ=0.000000D+00 E= 3.491739D+00
MO Center= 1.4D-02, -1.5D-01, 7.0D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.041610 6 C s 72 1.970700 3 C s
217 -1.968281 8 C s 242 -1.310396 9 O s
159 1.172699 6 C s 188 -1.030530 7 C s
196 1.001141 7 C dyz 68 0.891462 3 C s
202 -0.873684 7 C dyz 185 0.844744 7 C px
Vector 264 Occ=0.000000D+00 E= 3.499021D+00
MO Center= -3.4D-01, 6.6D-02, -1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.140372 6 C s 68 7.405597 3 C s
242 -6.391903 9 O s 97 -4.871827 4 C s
184 3.416418 7 C s 10 2.573224 1 C s
69 2.297686 3 C px 98 2.224022 4 C px
127 -2.139746 5 C px 213 2.150429 8 C s
Vector 265 Occ=0.000000D+00 E= 3.519027D+00
MO Center= -3.6D-01, 4.6D-01, -1.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.786517 4 C s 184 -3.648708 7 C s
242 3.534693 9 O s 213 2.843412 8 C s
10 -2.377089 1 C s 246 -1.860726 9 O s
69 -1.558968 3 C px 155 -1.308495 6 C s
171 -1.255140 6 C dxz 256 -1.206376 9 O dxx
Vector 266 Occ=0.000000D+00 E= 3.547281D+00
MO Center= 4.3D-02, 7.5D-01, 7.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.055410 4 C s 213 -3.201327 8 C s
159 2.526565 6 C s 350 2.511453 16 H s
215 -2.249857 8 C py 217 -2.201949 8 C s
39 -2.141318 2 O s 99 -2.080911 4 C py
127 2.085435 5 C px 186 1.957144 7 C py
Vector 267 Occ=0.000000D+00 E= 3.551881D+00
MO Center= 2.1D-02, 1.9D-01, 3.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.075206 7 C s 242 -1.621330 9 O s
213 -1.374201 8 C s 214 -1.319223 8 C px
97 -1.149210 4 C s 69 0.951149 3 C px
156 0.813254 6 C px 186 0.711338 7 C py
39 0.656743 2 O s 126 0.633453 5 C s
Vector 268 Occ=0.000000D+00 E= 3.568736D+00
MO Center= -4.4D-01, 7.7D-01, -2.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.736708 7 C s 97 4.419087 4 C s
155 3.470162 6 C s 213 3.487507 8 C s
68 -3.334860 3 C s 242 3.197810 9 O s
214 2.559421 8 C px 186 -2.228399 7 C py
126 -1.984978 5 C s 69 -1.664459 3 C px
Vector 269 Occ=0.000000D+00 E= 3.570883D+00
MO Center= -1.5D-01, 1.4D-01, -7.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.837448 7 C s 242 -6.493293 9 O s
213 -6.011995 8 C s 97 -5.633424 4 C s
214 -5.389299 8 C px 186 5.334113 7 C py
155 -5.016348 6 C s 68 3.647530 3 C s
216 -3.583342 8 C pz 159 -2.878170 6 C s
Vector 270 Occ=0.000000D+00 E= 3.579214D+00
MO Center= -2.3D-01, 2.6D-01, -1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.998504 4 C s 184 -1.058089 7 C s
71 -1.025150 3 C pz 72 0.936719 3 C s
225 -0.914927 8 C dyz 80 0.882216 3 C dyz
231 0.880775 8 C dyz 10 -0.750356 1 C s
98 -0.728534 4 C px 217 -0.682720 8 C s
Vector 271 Occ=0.000000D+00 E= 3.622455D+00
MO Center= 2.0D-01, -2.8D-03, 1.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.118789 5 C s 97 -4.259465 4 C s
213 -3.398531 8 C s 39 3.200486 2 O s
155 -2.556189 6 C s 159 -2.292190 6 C s
70 -2.244107 3 C py 214 -2.237457 8 C px
122 -1.886944 5 C s 242 -1.893317 9 O s
Vector 272 Occ=0.000000D+00 E= 3.640869D+00
MO Center= -1.5D+00, 1.3D+00, -8.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.251725 8 C s 126 -8.613716 5 C s
39 -8.107847 2 O s 155 6.908413 6 C s
184 -6.744880 7 C s 68 -6.629342 3 C s
97 6.419155 4 C s 242 5.997570 9 O s
99 -4.730582 4 C py 70 4.557013 3 C py
Vector 273 Occ=0.000000D+00 E= 3.684585D+00
MO Center= -9.5D-01, 5.6D-01, -5.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.450512 8 C s 126 -5.225220 5 C s
39 4.665625 2 O s 155 4.274223 6 C s
68 -3.644697 3 C s 184 -3.283322 7 C s
350 -3.020661 16 H s 159 2.977923 6 C s
217 -2.568706 8 C s 97 2.474910 4 C s
Vector 274 Occ=0.000000D+00 E= 3.697244D+00
MO Center= -8.7D-01, 6.3D-01, -4.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.154365 3 C py 159 -4.122826 6 C s
43 -2.574316 2 O s 310 -2.446531 12 H s
242 2.362239 9 O s 99 -2.319330 4 C py
74 2.269101 3 C py 214 2.224737 8 C px
39 -2.196905 2 O s 217 2.053736 8 C s
Vector 275 Occ=0.000000D+00 E= 3.701374D+00
MO Center= -1.5D+00, 1.0D+00, -8.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.523031 6 C s 320 3.015193 13 H s
39 2.903715 2 O s 70 -2.861273 3 C py
217 -2.749832 8 C s 9 2.450379 1 C pz
74 -2.392105 3 C py 310 -2.192251 12 H s
43 2.093446 2 O s 157 2.070286 6 C py
Vector 276 Occ=0.000000D+00 E= 3.712184D+00
MO Center= 1.6D-01, 2.9D-01, 1.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.253744 6 C s 126 1.109933 5 C s
310 1.096393 12 H s 39 1.067684 2 O s
97 -0.919267 4 C s 9 -0.879278 1 C pz
320 -0.866993 13 H s 115 -0.861071 4 C dyz
13 -0.819928 1 C pz 232 -0.795206 8 C dzz
Vector 277 Occ=0.000000D+00 E= 3.719498D+00
MO Center= 1.3D-01, 1.5D-01, 1.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.100215 8 C dxy 138 0.855924 5 C dyz
225 0.840438 8 C dyz 68 0.816740 3 C s
231 -0.816435 8 C dyz 144 -0.753777 5 C dyz
155 -0.715160 6 C s 83 0.699750 3 C dxy
222 -0.689481 8 C dxy 70 0.651899 3 C py
Vector 278 Occ=0.000000D+00 E= 3.740814D+00
MO Center= 4.4D-02, 3.9D-01, 7.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.094510 4 C s 68 14.361986 3 C s
126 10.785368 5 C s 155 -9.412066 6 C s
184 7.544347 7 C s 99 5.582438 4 C py
213 -5.546285 8 C s 69 5.097378 3 C px
214 -4.573578 8 C px 127 -4.172885 5 C px
Vector 279 Occ=0.000000D+00 E= 3.762267D+00
MO Center= 2.3D-01, 1.1D-01, 1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.317305 3 C s 97 -4.467202 4 C s
213 -3.533451 8 C s 126 2.819699 5 C s
155 -2.659628 6 C s 184 2.593750 7 C s
186 2.014203 7 C py 10 1.456329 1 C s
98 1.419260 4 C px 214 -1.402782 8 C px
Vector 280 Occ=0.000000D+00 E= 3.767333D+00
MO Center= -9.5D-02, 3.0D-01, -2.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.968541 3 C s 155 3.929747 6 C s
184 -3.663813 7 C s 68 2.958977 3 C s
217 -2.863967 8 C s 10 2.325983 1 C s
126 -2.066101 5 C s 330 -1.883799 14 H s
160 -1.817186 6 C px 188 -1.811334 7 C s
Vector 281 Occ=0.000000D+00 E= 3.775584D+00
MO Center= -4.6D-02, 3.9D-01, 1.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.364120 6 C s 126 7.206068 5 C s
157 -2.885235 6 C py 97 -2.702116 4 C s
72 -2.533921 3 C s 159 -2.444037 6 C s
217 2.455992 8 C s 128 -2.277284 5 C py
127 -2.253604 5 C px 184 2.250395 7 C s
Vector 282 Occ=0.000000D+00 E= 3.782325D+00
MO Center= -5.1D-02, 3.8D-01, -4.9D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.954670 6 C s 126 11.388245 5 C s
184 6.944106 7 C s 97 -6.761683 4 C s
68 6.670920 3 C s 213 -5.621634 8 C s
157 -4.137236 6 C py 99 4.061817 4 C py
72 -3.972473 3 C s 186 3.800395 7 C py
Vector 283 Occ=0.000000D+00 E= 3.825559D+00
MO Center= -8.5D-02, 5.3D-01, -1.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.286861 8 C s 68 -5.022981 3 C s
184 -4.743653 7 C s 340 -4.169209 15 H s
217 -4.043024 8 C s 330 3.829775 14 H s
39 -3.391026 2 O s 10 2.900321 1 C s
155 2.904610 6 C s 70 2.708391 3 C py
Vector 284 Occ=0.000000D+00 E= 3.850454D+00
MO Center= -1.3D+00, 9.7D-01, -7.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.006105 2 O s 72 5.867337 3 C s
155 -5.723559 6 C s 213 -5.616250 8 C s
68 5.570291 3 C s 126 5.579355 5 C s
184 5.551805 7 C s 97 -4.768673 4 C s
70 -4.304688 3 C py 242 -4.110133 9 O s
Vector 285 Occ=0.000000D+00 E= 3.860990D+00
MO Center= -1.2D-01, 2.9D-01, -2.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -5.902875 8 C s 68 5.862079 3 C s
126 5.097237 5 C s 155 -5.108265 6 C s
184 4.850594 7 C s 97 -4.221536 4 C s
72 3.627221 3 C s 39 3.062791 2 O s
214 -2.909164 8 C px 70 -2.682218 3 C py
Vector 286 Occ=0.000000D+00 E= 3.894889D+00
MO Center= 1.6D-01, -3.8D-01, 3.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.426269 8 C s 126 -5.207226 5 C s
68 -5.003284 3 C s 70 4.788904 3 C py
97 4.441576 4 C s 155 4.372351 6 C s
184 -3.659486 7 C s 217 3.603714 8 C s
274 -3.212883 10 S s 39 -3.125078 2 O s
Vector 287 Occ=0.000000D+00 E= 3.901383D+00
MO Center= 1.2D+00, -2.1D+00, 1.5D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -7.017668 8 C s 159 6.422271 6 C s
217 -4.937269 8 C s 184 4.847595 7 C s
68 4.555421 3 C s 97 -4.227186 4 C s
155 -3.589774 6 C s 126 3.450495 5 C s
101 -2.829107 4 C s 74 -2.516043 3 C py
Vector 288 Occ=0.000000D+00 E= 3.917923D+00
MO Center= 3.7D-01, -1.5D-01, 4.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -2.478005 10 S s 126 2.365034 5 C s
160 1.793350 6 C px 157 -1.724599 6 C py
274 -1.627119 10 S s 159 1.595287 6 C s
161 -1.572619 6 C py 266 -1.386995 10 S s
231 -1.255223 8 C dyz 144 1.114364 5 C dyz
Vector 289 Occ=0.000000D+00 E= 3.928243D+00
MO Center= 3.6D-01, -4.8D-01, 4.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.678813 10 S s 68 3.005344 3 C s
266 2.384725 10 S s 184 1.995931 7 C s
159 -1.916292 6 C s 213 -1.733587 8 C s
14 -1.535904 1 C s 160 -1.522022 6 C px
157 1.508591 6 C py 228 1.404468 8 C dxy
Vector 290 Occ=0.000000D+00 E= 3.954415D+00
MO Center= 5.4D-01, -3.5D-01, 4.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.014637 8 C s 217 3.596245 8 C s
184 -3.529998 7 C s 14 -2.737980 1 C s
155 2.700546 6 C s 122 2.559377 5 C s
143 2.462232 5 C dyy 98 -2.375035 4 C px
274 -2.305715 10 S s 156 -2.273564 6 C px
Vector 291 Occ=0.000000D+00 E= 3.964438D+00
MO Center= -2.7D+00, 1.8D+00, -1.5D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.309309 8 C s 159 -1.037678 6 C s
161 -0.789729 6 C py 199 -0.764216 7 C dxy
274 -0.758950 10 S s 160 0.708058 6 C px
155 0.684689 6 C s 185 -0.685696 7 C px
103 -0.649250 4 C py 213 0.646788 8 C s
Vector 292 Occ=0.000000D+00 E= 3.977689D+00
MO Center= -2.3D-01, 3.7D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.898191 3 C s 213 -8.946769 8 C s
155 -6.865474 6 C s 97 -6.755193 4 C s
184 6.773307 7 C s 126 6.187722 5 C s
70 -4.614197 3 C py 214 -4.337385 8 C px
242 -3.837576 9 O s 186 3.676175 7 C py
Vector 293 Occ=0.000000D+00 E= 3.989502D+00
MO Center= -4.7D-01, -1.9D-01, -1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 3.854295 8 C py 126 3.180579 5 C s
10 3.152183 1 C s 184 3.059634 7 C s
70 2.925506 3 C py 155 -2.705585 6 C s
14 2.079429 1 C s 97 -2.003905 4 C s
185 -2.010878 7 C px 39 -1.798616 2 O s
Vector 294 Occ=0.000000D+00 E= 4.027435D+00
MO Center= 1.1D-01, -4.7D-01, 4.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.599561 5 C s 155 -3.827901 6 C s
97 -3.069605 4 C s 242 3.063057 9 O s
127 -2.198648 5 C px 266 2.065712 10 S s
170 1.991530 6 C dxy 68 1.817144 3 C s
172 1.806067 6 C dyy 267 1.812867 10 S s
Vector 295 Occ=0.000000D+00 E= 4.091028D+00
MO Center= -2.6D+00, 1.5D+00, -1.5D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.071729 10 S s 217 1.011999 8 C s
160 0.808783 6 C px 323 -0.765562 13 H px
326 0.652157 13 H px 318 -0.646704 12 H pz
161 -0.622099 6 C py 188 0.623412 7 C s
315 0.601566 12 H pz 267 -0.598113 10 S s
Vector 296 Occ=0.000000D+00 E= 4.100704D+00
MO Center= -4.6D-01, 7.9D-01, -2.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.282441 3 C s 155 5.926380 6 C s
68 -5.329128 3 C s 213 5.298685 8 C s
217 -4.862210 8 C s 184 -4.645888 7 C s
101 3.634250 4 C s 126 -3.604521 5 C s
188 -3.431346 7 C s 97 3.368522 4 C s
Vector 297 Occ=0.000000D+00 E= 4.121137D+00
MO Center= 5.4D-01, 9.4D-01, 3.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -9.503712 8 C s 68 9.356718 3 C s
155 -8.899477 6 C s 184 7.760043 7 C s
126 6.779341 5 C s 97 -6.041385 4 C s
70 -4.006533 3 C py 72 3.411709 3 C s
215 -3.305300 8 C py 83 -3.161208 3 C dxy
Vector 298 Occ=0.000000D+00 E= 4.126423D+00
MO Center= 4.4D-01, 9.2D-01, 3.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.647552 3 C s 155 -8.457253 6 C s
213 -8.271914 8 C s 184 7.309937 7 C s
126 6.299927 5 C s 97 -5.785099 4 C s
70 -3.373700 3 C py 215 -2.798078 8 C py
83 -2.770170 3 C dxy 99 2.663098 4 C py
Vector 299 Occ=0.000000D+00 E= 4.162193D+00
MO Center= 6.4D-01, -6.9D-01, 3.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.841725 3 C s 213 -4.574148 8 C s
155 -4.513579 6 C s 184 3.809651 7 C s
126 3.382027 5 C s 97 -2.887494 4 C s
70 -2.012137 3 C py 99 1.553397 4 C py
186 1.541966 7 C py 214 -1.533936 8 C px
Vector 300 Occ=0.000000D+00 E= 4.172863D+00
MO Center= 7.8D-01, 2.3D-01, 5.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.999254 6 C px 274 -0.776911 10 S s
267 -0.726332 10 S s 217 0.654103 8 C s
266 -0.636816 10 S s 355 0.618444 16 H pz
72 -0.586339 3 C s 335 -0.580981 14 H pz
338 0.550702 14 H pz 75 0.540172 3 C pz
Vector 301 Occ=0.000000D+00 E= 4.193014D+00
MO Center= -8.0D-01, 9.7D-01, -4.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.173980 3 C s 155 -3.238967 6 C s
97 -3.002348 4 C s 64 -2.547875 3 C s
126 2.294670 5 C s 151 2.214056 6 C s
274 -2.170851 10 S s 180 -2.123353 7 C s
72 2.064465 3 C s 184 1.958361 7 C s
Vector 302 Occ=0.000000D+00 E= 4.227235D+00
MO Center= -3.4D-01, 5.4D-01, -2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.371697 4 C s 184 -9.114601 7 C s
155 7.221212 6 C s 126 -6.473845 5 C s
68 -5.489463 3 C s 213 5.269034 8 C s
114 -4.327875 4 C dyy 330 4.231958 14 H s
93 -3.475111 4 C s 340 -3.113550 15 H s
Vector 303 Occ=0.000000D+00 E= 4.246329D+00
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.982592 4 C s 126 -2.003332 5 C s
68 -1.860451 3 C s 340 -1.554150 15 H s
184 -1.462369 7 C s 10 -1.420011 1 C s
155 1.373207 6 C s 213 1.204145 8 C s
114 -1.173694 4 C dyy 159 1.155388 6 C s
Vector 304 Occ=0.000000D+00 E= 4.262922D+00
MO Center= -2.4D-01, 8.0D-02, -1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.395845 5 C s 97 -5.971062 4 C s
155 -5.840691 6 C s 159 4.567550 6 C s
184 4.441695 7 C s 213 -3.409094 8 C s
217 -2.871156 8 C s 122 -2.682431 5 C s
68 2.391326 3 C s 170 2.262735 6 C dxy
Vector 305 Occ=0.000000D+00 E= 4.276920D+00
MO Center= -4.0D-01, 4.5D-01, -1.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.920797 5 C s 97 -4.764805 4 C s
340 3.687176 15 H s 122 -3.441212 5 C s
350 -3.381976 16 H s 68 3.338501 3 C s
155 -3.266862 6 C s 201 2.969212 7 C dyy
140 -2.658108 5 C dxx 213 -2.510941 8 C s
Vector 306 Occ=0.000000D+00 E= 4.291031D+00
MO Center= 7.5D-02, -4.8D-02, 2.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.040557 6 C s 217 -4.499978 8 C s
242 -2.957758 9 O s 72 2.917303 3 C s
155 -2.789773 6 C s 267 -2.798232 10 S s
266 -2.704353 10 S s 39 2.501712 2 O s
74 -2.505715 3 C py 184 2.469580 7 C s
Vector 307 Occ=0.000000D+00 E= 4.309527D+00
MO Center= -1.6D+00, 9.1D-01, -9.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.494312 8 C s 97 4.426127 4 C s
159 -4.319960 6 C s 126 -3.779442 5 C s
72 -3.081581 3 C s 188 2.303471 7 C s
39 -2.268957 2 O s 330 2.228611 14 H s
350 2.235865 16 H s 114 -2.175129 4 C dyy
Vector 308 Occ=0.000000D+00 E= 4.323323D+00
MO Center= 1.1D+00, -2.0D-01, 8.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.569188 7 C s 97 -4.753631 4 C s
68 3.792254 3 C s 213 -3.418117 8 C s
266 3.100559 10 S s 267 3.053966 10 S s
161 2.519146 6 C py 159 2.368432 6 C s
340 -2.355230 15 H s 128 2.188652 5 C py
Vector 309 Occ=0.000000D+00 E= 4.359309D+00
MO Center= 4.5D-01, -5.1D-02, 3.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.264553 6 C s 126 7.701464 5 C s
184 6.533592 7 C s 97 -5.684525 4 C s
213 -5.248420 8 C s 180 -4.826373 7 C s
93 4.711485 4 C s 122 -4.694345 5 C s
72 4.574492 3 C s 151 4.594140 6 C s
Vector 310 Occ=0.000000D+00 E= 4.396775D+00
MO Center= -3.0D-01, -3.5D-02, -1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.574373 6 C s 217 4.261593 8 C s
159 -4.006578 6 C s 39 3.713637 2 O s
70 -2.919618 3 C py 213 -2.875370 8 C s
184 -2.517094 7 C s 72 -2.339876 3 C s
185 -2.250453 7 C px 340 -2.215189 15 H s
Vector 311 Occ=0.000000D+00 E= 4.429951D+00
MO Center= -1.8D+00, 1.1D+00, -9.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.382675 1 C s 155 3.840696 6 C s
72 3.436594 3 C s 39 -3.069512 2 O s
43 -3.062389 2 O s 14 2.666880 1 C s
126 -2.300089 5 C s 215 2.296316 8 C py
101 2.062386 4 C s 130 -1.893724 5 C s
Vector 312 Occ=0.000000D+00 E= 4.468137D+00
MO Center= 2.0D-01, 1.2D-01, 2.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.282114 4 C s 217 -5.777787 8 C s
72 5.687354 3 C s 68 -5.651971 3 C s
93 -3.349225 4 C s 155 -3.353443 6 C s
340 -3.144759 15 H s 201 3.093786 7 C dyy
188 -3.029289 7 C s 350 -2.870231 16 H s
Vector 313 Occ=0.000000D+00 E= 4.490759D+00
MO Center= 7.8D-01, 1.2D+00, 5.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 5.707015 4 C px 128 -5.732286 5 C py
184 -5.176406 7 C s 70 4.874745 3 C py
72 -3.931958 3 C s 100 3.641166 4 C pz
156 -3.547077 6 C px 157 -3.555490 6 C py
185 -3.097633 7 C px 215 2.890799 8 C py
Vector 314 Occ=0.000000D+00 E= 4.553163D+00
MO Center= -6.7D-02, -4.8D-01, -6.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.602499 8 C s 340 -5.115754 15 H s
142 4.494230 5 C dxz 72 4.274878 3 C s
159 -4.152541 6 C s 114 -3.877751 4 C dyy
330 3.878334 14 H s 141 3.381881 5 C dxy
101 3.269779 4 C s 185 3.208117 7 C px
Vector 315 Occ=0.000000D+00 E= 4.586052D+00
MO Center= 3.4D-01, -1.1D-02, 2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 4.380498 14 H s 155 3.860534 6 C s
114 -3.790753 4 C dyy 72 -3.528842 3 C s
170 -3.221970 6 C dxy 215 3.166993 8 C py
340 -3.076339 15 H s 69 2.881351 3 C px
185 -2.867301 7 C px 97 -2.795993 4 C s
Vector 316 Occ=0.000000D+00 E= 4.649627D+00
MO Center= -1.4D+00, 1.1D+00, -8.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.276793 8 C s 83 3.944227 3 C dxy
10 3.685192 1 C s 70 3.668180 3 C py
228 3.074462 8 C dxy 230 -3.027436 8 C dyy
215 2.853621 8 C py 72 2.702641 3 C s
86 2.516352 3 C dyz 170 -2.492726 6 C dxy
Vector 317 Occ=0.000000D+00 E= 4.725996D+00
MO Center= -7.3D-01, 1.0D+00, -4.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.453835 3 C s 83 -4.771753 3 C dxy
230 4.694541 8 C dyy 93 4.407413 4 C s
122 -4.047546 5 C s 98 3.865227 4 C px
209 3.831872 8 C s 97 -3.791189 4 C s
64 -3.594476 3 C s 128 -3.599715 5 C py
Vector 318 Occ=0.000000D+00 E= 4.880083D+00
MO Center= 4.2D-01, 5.7D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.265246 3 C s 217 -5.892193 8 C s
97 4.731630 4 C s 159 3.500166 6 C s
188 -3.294320 7 C s 184 -3.173153 7 C s
350 2.955705 16 H s 83 2.753742 3 C dxy
160 -2.385366 6 C px 330 -2.379761 14 H s
Vector 319 Occ=0.000000D+00 E= 4.930764D+00
MO Center= 2.9D-01, 6.1D-02, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.514105 15 H s 68 3.564655 3 C s
142 -3.451794 5 C dxz 141 -3.087070 5 C dxy
330 -2.769405 14 H s 114 2.474301 4 C dyy
126 -2.351316 5 C s 43 -2.287258 2 O s
213 2.166257 8 C s 155 -2.122033 6 C s
Vector 320 Occ=0.000000D+00 E= 5.131471D+00
MO Center= 4.1D-01, 6.1D-03, 2.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.710942 6 C s 217 -3.461774 8 C s
74 -2.548270 3 C py 161 2.349763 6 C py
103 2.300443 4 C py 68 2.280110 3 C s
201 2.259400 7 C dyy 274 2.218731 10 S s
170 2.073892 6 C dxy 190 -2.010727 7 C py
Vector 321 Occ=0.000000D+00 E= 5.185387D+00
MO Center= -2.5D+00, 1.7D+00, -1.4D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.400860 3 C s 9 -1.150464 1 C pz
22 1.027714 1 C dyz 217 -0.874271 8 C s
310 0.822469 12 H s 320 -0.677987 13 H s
325 -0.674568 13 H pz 38 0.639238 2 O pz
188 -0.610179 7 C s 7 0.599412 1 C px
Vector 322 Occ=0.000000D+00 E= 5.209824D+00
MO Center= -1.7D+00, 1.9D+00, -1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.174303 2 O pz 72 1.165319 3 C s
42 -0.964849 2 O pz 34 -0.914757 2 O pz
217 -0.813081 8 C s 22 -0.671733 1 C dyz
36 -0.654301 2 O px 75 -0.645545 3 C pz
46 0.624476 2 O pz 160 -0.602983 6 C px
Vector 323 Occ=0.000000D+00 E= 5.232106D+00
MO Center= -2.5D+00, 2.1D+00, -1.4D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.722108 3 C py 39 -1.581897 2 O s
8 -1.492052 1 C py 213 1.425245 8 C s
68 -1.143601 3 C s 300 1.142034 11 H s
215 1.125510 8 C py 16 1.020692 1 C py
304 -0.876594 11 H py 19 0.864520 1 C dxy
Vector 324 Occ=0.000000D+00 E= 5.235549D+00
MO Center= 4.1D-01, -3.5D-01, 2.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.840051 3 C s 217 -2.574161 8 C s
188 -1.782720 7 C s 182 -1.435439 7 C py
219 -1.435735 8 C py 101 1.378301 4 C s
131 1.303888 5 C px 94 -1.200449 4 C px
211 -1.201497 8 C py 112 1.157229 4 C dxy
Vector 325 Occ=0.000000D+00 E= 5.302638D+00
MO Center= -3.1D-01, 5.4D-01, -1.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.037865 3 C s 217 -2.814396 8 C s
114 2.720210 4 C dyy 142 -2.134452 5 C dxz
340 2.123977 15 H s 330 -1.989085 14 H s
140 -1.958792 5 C dxx 83 1.862983 3 C dxy
188 -1.783007 7 C s 93 1.542465 4 C s
Vector 326 Occ=0.000000D+00 E= 5.307593D+00
MO Center= -1.0D+00, 1.1D-01, -6.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.531620 3 C s 217 -2.243043 8 C s
114 2.099612 4 C dyy 142 -1.716878 5 C dxz
83 1.684277 3 C dxy 340 1.619475 15 H s
330 -1.546650 14 H s 213 1.443259 8 C s
140 -1.431083 5 C dxx 184 -1.391560 7 C s
Vector 327 Occ=0.000000D+00 E= 5.362649D+00
MO Center= 3.3D-01, 6.1D-03, 2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.015729 3 C s 217 -3.360077 8 C s
124 2.600657 5 C py 112 2.078356 4 C dxy
188 -2.017345 7 C s 153 1.879554 6 C py
94 -1.804704 4 C px 97 -1.734326 4 C s
181 1.738421 7 C px 101 1.723251 4 C s
Vector 328 Occ=0.000000D+00 E= 5.627931D+00
MO Center= -1.6D+00, 1.8D-03, -1.0D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.243874 3 C py 72 3.441829 3 C s
215 3.279963 8 C py 217 -2.991938 8 C s
10 2.840096 1 C s 43 -2.259540 2 O s
159 2.111295 6 C s 99 -1.903528 4 C py
185 -1.861105 7 C px 228 1.870246 8 C dxy
Vector 329 Occ=0.000000D+00 E= 5.719228D+00
MO Center= -1.4D+00, 1.4D+00, -8.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.416190 4 C s 215 -3.405642 8 C py
69 -3.271741 3 C px 126 -3.029198 5 C s
184 -2.622523 7 C s 185 2.191205 7 C px
71 -2.158137 3 C pz 155 2.050463 6 C s
213 1.942697 8 C s 98 -1.801375 4 C px
Vector 330 Occ=0.000000D+00 E= 6.082444D+00
MO Center= -1.2D+00, 1.8D+00, -7.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.890812 8 C s 97 3.405148 4 C s
83 2.750857 3 C dxy 70 2.716225 3 C py
184 -2.723875 7 C s 68 -2.568300 3 C s
214 2.316805 8 C px 126 -1.954868 5 C s
159 1.839446 6 C s 86 1.755444 3 C dyz
Vector 331 Occ=0.000000D+00 E= 6.485866D+00
MO Center= -1.6D+00, -4.5D-01, -1.0D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.630134 4 C s 68 4.512370 3 C s
184 4.262186 7 C s 72 -3.821849 3 C s
155 -3.642388 6 C s 217 3.311521 8 C s
126 3.282670 5 C s 213 -3.274643 8 C s
229 -3.003156 8 C dxz 83 -2.942068 3 C dxy
Vector 332 Occ=0.000000D+00 E= 7.049314D+00
MO Center= -1.9D+00, -5.7D-01, -1.2D+00, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 1.565140 9 O dyz 251 -0.919028 9 O dxy
260 -0.824212 9 O dyz 257 0.475508 9 O dxy
159 0.446298 6 C s 231 0.443406 8 C dyz
10 0.412847 1 C s 252 -0.349310 9 O dxz
217 -0.344418 8 C s 14 0.321976 1 C s
Vector 333 Occ=0.000000D+00 E= 7.120947D+00
MO Center= -1.4D+00, 1.8D+00, -9.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.592616 2 O dyz 57 -1.037629 2 O dyz
48 -0.985997 2 O dxy 72 0.713840 3 C s
54 0.620847 2 O dxy 213 -0.611539 8 C s
28 0.564688 1 C dyz 217 -0.462767 8 C s
70 -0.451525 3 C py 39 0.407739 2 O s
Vector 334 Occ=0.000000D+00 E= 7.193070D+00
MO Center= -1.9D+00, -5.9D-01, -1.2D+00, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.872384 1 C s 230 1.738386 8 C dyy
83 -1.699622 3 C dxy 228 -1.337292 8 C dxy
64 -1.109169 3 C s 97 -1.098631 4 C s
43 -1.041766 2 O s 198 -1.039005 7 C dxx
86 -1.022028 3 C dyz 68 1.007930 3 C s
Vector 335 Occ=0.000000D+00 E= 7.200921D+00
MO Center= -1.4D+00, 1.8D+00, -9.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.962491 2 O dxz 47 -0.813979 2 O dxx
52 0.795237 2 O dzz 55 -0.670737 2 O dxz
86 0.590626 3 C dyz 58 -0.578680 2 O dzz
53 0.570886 2 O dxx 254 0.422616 9 O dyz
70 -0.419813 3 C py 26 -0.381899 1 C dxz
Vector 336 Occ=0.000000D+00 E= 7.285469D+00
MO Center= -1.8D+00, -1.5D-01, -1.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -0.799336 9 O dzz 250 0.774697 9 O dxx
252 -0.707004 9 O dxz 261 0.590547 9 O dzz
256 -0.559106 9 O dxx 258 0.510400 9 O dxz
51 -0.492764 2 O dyz 254 -0.452392 9 O dyz
227 -0.445430 8 C dxx 86 0.425758 3 C dyz
Vector 337 Occ=0.000000D+00 E= 7.318827D+00
MO Center= -1.4D+00, 2.0D+00, -8.6D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.394378 2 O s 97 -2.527204 4 C s
41 -1.746449 2 O py 93 1.607292 4 C s
84 -1.561390 3 C dxz 82 -1.454958 3 C dxx
64 -1.317915 3 C s 114 1.207284 4 C dyy
69 1.192345 3 C px 126 1.187854 5 C s
Vector 338 Occ=0.000000D+00 E= 7.515976D+00
MO Center= -1.9D+00, -3.8D-01, -1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.212500 3 C s 228 2.064661 8 C dxy
215 -1.475971 8 C py 231 1.362624 8 C dyz
10 -1.059292 1 C s 251 -1.028348 9 O dxy
83 0.976997 3 C dxy 257 0.961468 9 O dxy
69 -0.923451 3 C px 244 0.897251 9 O py
Vector 339 Occ=0.000000D+00 E= 7.622453D+00
MO Center= -1.8D+00, 1.5D-01, -1.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.762310 9 O s 184 -4.221815 7 C s
68 -3.254641 3 C s 214 3.157393 8 C px
155 2.211093 6 C s 97 2.116262 4 C s
213 2.111711 8 C s 227 -2.063654 8 C dxx
216 2.040292 8 C pz 180 1.965008 7 C s
Vector 340 Occ=0.000000D+00 E= 7.699701D+00
MO Center= -1.5D+00, 1.6D+00, -9.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.045691 9 O s 39 2.776821 2 O s
85 -2.233192 3 C dyy 209 2.135671 8 C s
68 2.087836 3 C s 213 -2.048316 8 C s
184 2.037079 7 C s 97 -1.949603 4 C s
230 1.832657 8 C dyy 214 -1.622967 8 C px
Vector 341 Occ=0.000000D+00 E= 7.747336D+00
MO Center= -1.5D+00, 1.6D+00, -9.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -4.966344 9 O s 213 -4.919351 8 C s
68 4.844861 3 C s 184 4.100621 7 C s
39 3.752732 2 O s 70 -3.726334 3 C py
214 -3.422933 8 C px 97 -3.332499 4 C s
64 -2.477955 3 C s 155 -2.415578 6 C s
Vector 342 Occ=0.000000D+00 E= 8.763437D+00
MO Center= 8.2D-01, -4.0D-03, 5.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.043934 6 C s 122 3.961176 5 C s
93 2.944848 4 C s 155 2.882784 6 C s
126 2.829510 5 C s 180 2.826315 7 C s
68 2.411530 3 C s 184 2.000528 7 C s
163 -1.866260 6 C dxx 168 -1.872526 6 C dzz
Vector 343 Occ=0.000000D+00 E= 8.879825D+00
MO Center= 2.1D-01, 4.2D-01, 1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.340798 4 C s 68 4.284130 3 C s
180 -3.390075 7 C s 155 -3.023034 6 C s
64 2.892498 3 C s 72 2.740801 3 C s
151 -2.731466 6 C s 97 2.329575 4 C s
108 -1.877099 4 C dyy 110 -1.869554 4 C dzz
Vector 344 Occ=0.000000D+00 E= 8.924896D+00
MO Center= -3.1D-01, -2.1D-02, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 4.801219 8 C s 68 3.813520 3 C s
213 3.320395 8 C s 64 2.872197 3 C s
122 -2.790807 5 C s 180 2.555776 7 C s
184 2.308290 7 C s 221 -2.170803 8 C dxx
224 -2.164443 8 C dyy 226 -2.166825 8 C dzz
Vector 345 Occ=0.000000D+00 E= 8.973970D+00
MO Center= -2.5D+00, 1.9D+00, -1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.390941 1 C s 6 5.345445 1 C s
27 -3.239285 1 C dyy 18 -3.165285 1 C dxx
21 -3.145202 1 C dyy 23 -3.157395 1 C dzz
29 -3.116385 1 C dzz 24 -3.055140 1 C dxx
43 -2.103239 2 O s 14 1.982916 1 C s
Vector 346 Occ=0.000000D+00 E= 9.075831D+00
MO Center= 1.2D-01, 1.8D-01, 9.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.733120 8 C s 126 5.079063 5 C s
68 -4.508719 3 C s 122 3.326260 5 C s
209 3.081432 8 C s 155 -2.656492 6 C s
10 -2.271459 1 C s 151 -2.139333 6 C s
184 -2.113242 7 C s 227 -2.010384 8 C dxx
Vector 347 Occ=0.000000D+00 E= 9.114974D+00
MO Center= 2.3D-01, 1.0D-01, 1.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.439149 6 C s 97 5.375124 4 C s
184 5.391937 7 C s 68 -4.636410 3 C s
155 -4.207793 6 C s 217 -3.456941 8 C s
180 3.195544 7 C s 93 2.895669 4 C s
151 -2.534062 6 C s 64 -2.401882 3 C s
Vector 348 Occ=0.000000D+00 E= 9.214882D+00
MO Center= 3.4D-01, 2.0D-01, 2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.445786 4 C s 126 7.209137 5 C s
213 -7.088674 8 C s 68 6.897274 3 C s
155 -6.689775 6 C s 184 6.606586 7 C s
159 2.553105 6 C s 122 2.260810 5 C s
93 -2.116320 4 C s 217 -1.972987 8 C s
Vector 349 Occ=0.000000D+00 E= 1.249277D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 5.259282 10 S s 267 4.536323 10 S s
264 -3.194060 10 S s 160 -3.068101 6 C px
274 2.983542 10 S s 161 2.660771 6 C py
287 -2.522178 10 S dxx 290 -2.519870 10 S dyy
292 -2.520365 10 S dzz 217 -2.460815 8 C s
Vector 350 Occ=0.000000D+00 E= 1.750513D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.376347 7 C s 273 -1.282973 10 S pz
270 1.123715 10 S pz 72 1.085655 3 C s
280 0.915164 10 S pz 157 0.863711 6 C py
217 -0.865238 8 C s 156 0.833404 6 C px
185 0.815622 7 C px 128 0.766484 5 C py
Vector 351 Occ=0.000000D+00 E= 1.761124D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.615273 5 C s 274 -1.322260 10 S s
217 1.186700 8 C s 271 1.049760 10 S px
160 1.013837 6 C px 97 -0.959443 4 C s
268 -0.912359 10 S px 272 0.896259 10 S py
72 -0.868641 3 C s 157 -0.865101 6 C py
Vector 352 Occ=0.000000D+00 E= 1.788722D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.519849 7 C s 155 -3.040333 6 C s
126 2.935661 5 C s 159 -2.882983 6 C s
213 -2.377441 8 C s 217 1.952307 8 C s
97 -1.821265 4 C s 156 1.830353 6 C px
157 -1.684619 6 C py 186 1.680464 7 C py
Vector 353 Occ=0.000000D+00 E= 1.799968D+01
MO Center= -1.5D+00, 1.4D+00, -9.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 6.524460 2 O s 39 6.291005 2 O s
238 3.794651 9 O s 242 3.455083 9 O s
50 -2.891421 2 O dyy 47 -2.857608 2 O dxx
52 -2.868107 2 O dzz 53 -2.538374 2 O dxx
58 -2.501288 2 O dzz 56 -2.426164 2 O dyy
Vector 354 Occ=0.000000D+00 E= 1.814241D+01
MO Center= -1.8D+00, 7.5D-03, -1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.657793 9 O s 238 6.328335 9 O s
213 4.857570 8 C s 39 -4.742515 2 O s
68 -4.448851 3 C s 184 -3.876615 7 C s
35 -3.637690 2 O s 214 3.074691 8 C px
97 3.055607 4 C s 72 -3.010406 3 C s
Vector 355 Occ=0.000000D+00 E= 3.489066D+01
MO Center= 4.1D-01, 1.0D-01, 2.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.319847 5 C s 126 3.207546 5 C s
180 3.179393 7 C s 213 3.134928 8 C s
68 3.091426 3 C s 184 2.926596 7 C s
93 2.734593 4 C s 10 2.610969 1 C s
97 2.519809 4 C s 151 2.251107 6 C s
Vector 356 Occ=0.000000D+00 E= 3.551809D+01
MO Center= -2.4D+00, 1.7D+00, -1.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.666216 1 C s 6 4.600434 1 C s
2 -4.362966 1 C s 27 -3.339829 1 C dyy
29 -3.223418 1 C dzz 24 -3.176476 1 C dxx
18 -2.669363 1 C dxx 21 -2.676650 1 C dyy
23 -2.677762 1 C dzz 1 2.443628 1 C s
Vector 357 Occ=0.000000D+00 E= 3.595573D+01
MO Center= 5.6D-01, -2.1D-01, 3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.788718 5 C s 184 -4.734894 7 C s
122 4.047461 5 C s 180 -4.005798 7 C s
118 -3.168742 5 C s 176 3.082062 7 C s
72 2.675712 3 C s 10 -2.564455 1 C s
201 2.419522 7 C dyy 140 -2.365031 5 C dxx
Vector 358 Occ=0.000000D+00 E= 3.601529D+01
MO Center= -2.0D-01, 5.4D-01, -9.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.955356 8 C s 97 -5.064496 4 C s
93 -3.967813 4 C s 209 3.692724 8 C s
184 -3.423042 7 C s 205 -3.257734 8 C s
89 3.108974 4 C s 126 3.050249 5 C s
114 2.584980 4 C dyy 227 -2.560962 8 C dxx
Vector 359 Occ=0.000000D+00 E= 3.625798D+01
MO Center= -1.3D-01, 6.7D-01, -5.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.548884 3 C s 159 -6.008588 6 C s
64 4.210186 3 C s 155 3.896307 6 C s
60 -3.836181 3 C s 97 -3.479658 4 C s
85 -3.313572 3 C dyy 217 3.328409 8 C s
74 3.049083 3 C py 82 -3.032864 3 C dxx
Vector 360 Occ=0.000000D+00 E= 3.632256D+01
MO Center= 5.8D-01, -2.4D-01, 3.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.172833 6 C s 151 4.950893 6 C s
72 -3.671186 3 C s 147 -3.645740 6 C s
217 3.628531 8 C s 159 -2.678234 6 C s
209 -2.669412 8 C s 172 -2.566265 6 C dyy
169 -2.493145 6 C dxx 93 -2.461029 4 C s
Vector 361 Occ=0.000000D+00 E= 3.666458D+01
MO Center= 7.4D-02, 1.7D-01, 6.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.202037 8 C s 97 4.382583 4 C s
184 -4.152147 7 C s 68 -4.072057 3 C s
126 -3.550020 5 C s 155 3.242760 6 C s
159 -3.257661 6 C s 93 2.995490 4 C s
209 2.839716 8 C s 180 -2.711646 7 C s
Vector 362 Occ=0.000000D+00 E= 6.775779D+01
MO Center= -1.8D+00, 1.9D-01, -1.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.573081 9 O s 238 4.223179 9 O s
39 3.657974 2 O s 234 -3.622107 9 O s
35 2.966360 2 O s 31 -2.450803 2 O s
233 2.253773 9 O s 213 2.221041 8 C s
261 -2.212646 9 O dzz 256 -2.200754 9 O dxx
Vector 363 Occ=0.000000D+00 E= 6.852654D+01
MO Center= -1.6D+00, 1.3D+00, -9.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.285522 2 O s 242 -5.627286 9 O s
213 -5.158797 8 C s 68 4.974267 3 C s
35 4.255002 2 O s 184 4.098362 7 C s
31 -3.677284 2 O s 70 -3.479648 3 C py
72 3.387465 3 C s 97 -3.284117 4 C s
Vector 364 Occ=0.000000D+00 E= 1.947623D+02
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 1.950480 10 S s 264 -1.742759 10 S s
262 -1.553833 10 S s 266 1.199146 10 S s
267 1.059906 10 S s 265 0.835814 10 S s
160 -0.744641 6 C px 274 0.733665 10 S s
161 0.645922 6 C py 287 -0.609283 10 S dxx
center of mass
--------------
x = 0.05341162 y = -0.04992186 z = 0.01383600
moments of inertia (a.u.)
------------------
1849.025125809671 899.255274720150 -929.558855311735
899.255274720150 2132.107525003824 509.014518380190
-929.558855311735 509.014518380190 2849.256371074117
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -41.000000 -41.000000 81.000000
1 1 0 0 0.426376 0.252120 0.252120 -0.077864
1 0 1 0 0.624573 0.366702 0.366702 -0.108830
1 0 0 1 0.591499 0.351728 0.351728 -0.111957
2 2 0 0 -65.891085 -454.733147 -454.733147 843.575210
2 1 1 0 2.026887 241.272002 241.272002 -480.517118
2 1 0 1 -6.937646 -254.459259 -254.459259 501.980871
2 0 2 0 -59.771849 -379.936048 -379.936048 700.100248
2 0 1 1 -0.873168 137.590370 137.590370 -276.053908
2 0 0 2 -57.829497 -184.761336 -184.761336 311.693175
Line search:
step= 1.00 grad=-2.7D-04 hess= 2.3D-04 energy= -819.791550 mode=downhill
new step= 0.59 predicted energy= -819.791588
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.61101575 1.93875180 -1.51285721
2 O 8.0000 -1.36684927 2.15461164 -0.85078448
3 C 6.0000 -0.61513626 1.09393480 -0.35404662
4 C 6.0000 0.49347307 1.47458913 0.37802159
5 C 6.0000 1.39234777 0.54760443 0.92395657
6 C 6.0000 1.14022000 -0.80170870 0.69986711
7 C 6.0000 0.03393921 -1.21159191 -0.03115604
8 C 6.0000 -0.92697923 -0.30525749 -0.59039602
9 O 8.0000 -1.94005103 -0.70723213 -1.24515337
10 S 16.0000 2.34614738 -2.00571501 1.30864951
11 H 1.0000 -2.98043625 2.94431284 -1.73543569
12 H 1.0000 -3.32770985 1.41414191 -0.88491341
13 H 1.0000 -2.49343736 1.37062131 -2.43266861
14 H 1.0000 0.66075759 2.53627441 0.51925529
15 H 1.0000 2.23537030 0.87183706 1.51513578
16 H 1.0000 -0.13808477 -2.26105516 -0.23038524
17 H 1.0000 1.49314323 -2.81888393 1.95687512
Atomic Mass
-----------
C 12.000000
O 15.994910
S 31.972070
H 1.007825
Effective nuclear repulsion energy (a.u.) 566.6453409055
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0494137372 -0.0703419435 -0.0773109269
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 17
No. of electrons : 82
Alpha electrons : 41
Beta electrons : 41
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 368
number of shells: 156
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 17.0 434
S 1.00 88 21.0 590
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 844
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.21919E-07
Largest S eigenvalue : 9.16256E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.22D-07 1.85D-06 6.35D-06 9.16D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Time after variat. SCF: 984.1
Time prior to 1st pass: 984.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249494
Stack Space remaining (MW): 62.26 62256812
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -819.7915712167 -1.39D+03 1.71D-04 1.45D-04 1011.4
d= 0,ls=0.0,diis 2 -819.7915871227 -1.59D-05 1.54D-05 1.47D-05 1037.8
d= 0,ls=0.0,diis 3 -819.7915874239 -3.01D-07 8.58D-06 1.24D-05 1064.4
Total DFT energy = -819.791587423874
One electron energy = -2261.500700639431
Coulomb energy = 958.836120221279
Exchange-Corr. energy = -83.772347911218
Nuclear repulsion energy = 566.645340905496
Numeric. integr. density = 81.999930996726
Total iterative time = 80.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-8.871729D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 0.654154 10 S s 262 0.410929 10 S s
Vector 2 Occ=2.000000D+00 E=-1.900378D+01
MO Center= -1.4D+00, 2.2D+00, -8.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552753 2 O s 31 0.463124 2 O s
39 0.044650 2 O s
Vector 3 Occ=2.000000D+00 E=-1.889089D+01
MO Center= -1.9D+00, -7.1D-01, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.552712 9 O s 234 0.463251 9 O s
242 0.047287 9 O s 213 0.026184 8 C s
Vector 4 Occ=2.000000D+00 E=-1.007858D+01
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565261 1 C s 2 0.453125 1 C s
10 0.079630 1 C s 6 0.027169 1 C s
Vector 5 Occ=2.000000D+00 E=-1.006689D+01
MO Center= -6.2D-01, 1.1D+00, -3.5D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564715 3 C s 60 0.452240 3 C s
68 0.063868 3 C s 64 0.031648 3 C s
204 0.025341 8 C s
Vector 6 Occ=2.000000D+00 E=-1.006268D+01
MO Center= -9.3D-01, -3.0D-01, -5.9D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.564721 8 C s 205 0.452453 8 C s
213 0.050546 8 C s 209 0.034510 8 C s
59 -0.025407 3 C s
Vector 7 Occ=2.000000D+00 E=-1.005462D+01
MO Center= 1.1D+00, -8.0D-01, 7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565248 6 C s 147 0.452663 6 C s
155 0.051034 6 C s 159 -0.038027 6 C s
151 0.035967 6 C s 217 0.030188 8 C s
Vector 8 Occ=2.000000D+00 E=-1.002072D+01
MO Center= 5.0D-01, 1.5D+00, 3.8D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564159 4 C s 89 0.451911 4 C s
97 0.039955 4 C s 93 0.037420 4 C s
117 0.033550 5 C s 118 0.026971 5 C s
184 0.026892 7 C s
Vector 9 Occ=2.000000D+00 E=-1.001622D+01
MO Center= 1.4D+00, 5.5D-01, 9.2D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564163 5 C s 118 0.451954 5 C s
126 0.045185 5 C s 122 0.037484 5 C s
88 -0.033672 4 C s 89 -0.026867 4 C s
Vector 10 Occ=2.000000D+00 E=-1.000320D+01
MO Center= 3.4D-02, -1.2D+00, -3.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565146 7 C s 176 0.452774 7 C s
184 0.040569 7 C s 180 0.036962 7 C s
Vector 11 Occ=2.000000D+00 E=-7.803416D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 0.589677 10 S s 264 0.521145 10 S s
263 -0.320505 10 S s 262 -0.119587 10 S s
266 0.027895 10 S s
Vector 12 Occ=2.000000D+00 E=-5.767060D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.584531 10 S py 273 -0.392045 10 S pz
269 0.312314 10 S py 270 -0.209442 10 S pz
271 0.067476 10 S px 279 0.051110 10 S py
268 0.035997 10 S px 280 -0.034043 10 S pz
Vector 13 Occ=2.000000D+00 E=-5.763479D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.699122 10 S px 268 0.373680 10 S px
272 -0.101267 10 S py 278 0.060406 10 S px
269 -0.054167 10 S py 273 -0.030968 10 S pz
Vector 14 Occ=2.000000D+00 E=-5.757566D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.587924 10 S pz 272 0.384820 10 S py
270 0.314374 10 S pz 269 0.205789 10 S py
271 0.081745 10 S px 280 0.049144 10 S pz
268 0.043725 10 S px 279 0.032332 10 S py
Vector 15 Occ=2.000000D+00 E=-9.033156D-01
MO Center= -1.4D+00, 1.9D+00, -8.6D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.503988 2 O s 39 0.330297 2 O s
31 -0.169210 2 O s 64 0.124381 3 C s
6 0.112213 1 C s 30 -0.109555 2 O s
68 0.095983 3 C s 97 -0.067582 4 C s
37 -0.064675 2 O py 209 0.064221 8 C s
Vector 16 Occ=2.000000D+00 E=-8.091892D-01
MO Center= -1.6D+00, -5.2D-01, -1.0D+00, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.457851 9 O s 242 0.363237 9 O s
209 0.202938 8 C s 213 0.162071 8 C s
234 -0.159144 9 O s 233 -0.103185 9 O s
68 -0.096826 3 C s 205 -0.096375 8 C s
180 0.084550 7 C s 39 -0.083216 2 O s
Vector 17 Occ=2.000000D+00 E=-6.964226D-01
MO Center= 7.3D-01, -1.6D-01, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.280757 6 C s 122 0.226015 5 C s
93 0.198275 4 C s 266 0.190044 10 S s
180 0.165583 7 C s 64 0.133328 3 C s
265 -0.106003 10 S s 242 -0.103517 9 O s
147 -0.102031 6 C s 238 -0.099101 9 O s
Vector 18 Occ=2.000000D+00 E=-6.327381D-01
MO Center= 5.8D-01, -1.2D-01, 4.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.366285 10 S s 93 -0.218429 4 C s
64 -0.208444 3 C s 265 -0.199596 10 S s
267 0.170641 10 S s 151 0.161709 6 C s
6 0.138124 1 C s 68 -0.125883 3 C s
264 -0.123005 10 S s 155 0.088120 6 C s
Vector 19 Occ=2.000000D+00 E=-5.784991D-01
MO Center= -3.6D-01, 4.5D-01, -1.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.337286 10 S s 6 -0.288289 1 C s
265 -0.180983 10 S s 267 0.159747 10 S s
122 -0.155591 5 C s 64 0.137004 3 C s
36 0.112495 2 O px 264 -0.111351 10 S s
2 0.103368 1 C s 10 -0.101546 1 C s
Vector 20 Occ=2.000000D+00 E=-5.655775D-01
MO Center= 2.9D-01, -2.1D-01, 1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.301839 7 C s 122 -0.225120 5 C s
209 0.191558 8 C s 93 -0.176219 4 C s
184 0.165995 7 C s 238 -0.139565 9 O s
242 -0.129984 9 O s 266 -0.127629 10 S s
176 -0.113923 7 C s 97 -0.105928 4 C s
Vector 21 Occ=2.000000D+00 E=-5.187495D-01
MO Center= -5.4D-01, 5.8D-01, -2.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.267016 1 C s 266 0.231610 10 S s
64 0.175832 3 C s 35 -0.173090 2 O s
151 -0.173918 6 C s 122 -0.142761 5 C s
39 -0.131801 2 O s 93 0.124483 4 C s
265 -0.122244 10 S s 209 0.111916 8 C s
Vector 22 Occ=2.000000D+00 E=-4.491853D-01
MO Center= 1.2D-02, 3.4D-01, 2.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.223980 4 C s 180 0.196920 7 C s
64 -0.156688 3 C s 209 -0.147050 8 C s
211 -0.129856 8 C py 122 -0.111086 5 C s
66 0.106513 3 C py 97 0.104656 4 C s
330 0.104019 14 H s 124 0.090713 5 C py
Vector 23 Occ=2.000000D+00 E=-4.200195D-01
MO Center= -2.6D-01, 2.8D-01, -1.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.222909 6 C s 209 -0.201028 8 C s
266 -0.128942 10 S s 122 -0.126395 5 C s
64 0.120970 3 C s 6 0.114453 1 C s
181 0.114281 7 C px 238 0.106976 9 O s
36 0.102378 2 O px 213 -0.099700 8 C s
Vector 24 Occ=2.000000D+00 E=-3.689610D-01
MO Center= -4.0D-01, 8.5D-01, -2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.131907 2 O px 340 0.126827 15 H s
37 -0.125566 2 O py 122 0.106706 5 C s
41 -0.105818 2 O py 184 0.103486 7 C s
65 -0.099771 3 C px 40 0.098151 2 O px
339 0.096750 15 H s 7 -0.095777 1 C px
Vector 25 Occ=2.000000D+00 E=-3.383649D-01
MO Center= -4.7D-01, 6.4D-01, -2.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.122970 2 O py 8 0.117483 1 C py
181 -0.113633 7 C px 211 -0.113460 8 C py
124 -0.110974 5 C py 152 0.107967 6 C px
300 0.106909 11 H s 41 0.103130 2 O py
94 -0.103471 4 C px 159 0.098968 6 C s
Vector 26 Occ=2.000000D+00 E=-3.207598D-01
MO Center= 7.1D-01, -2.7D-01, 5.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 0.206489 10 S py 283 -0.146945 10 S pz
360 -0.142264 17 H s 153 -0.129506 6 C py
95 0.123113 4 C py 279 0.115844 10 S py
213 0.112118 8 C s 330 0.102831 14 H s
122 -0.094398 5 C s 359 -0.094812 17 H s
Vector 27 Occ=2.000000D+00 E=-3.168971D-01
MO Center= -2.1D+00, 1.7D+00, -1.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.224015 1 C pz 38 0.174353 2 O pz
5 0.158127 1 C pz 42 0.150896 2 O pz
320 -0.144488 13 H s 310 0.140572 12 H s
13 0.131428 1 C pz 36 -0.127618 2 O px
34 0.119237 2 O pz 319 -0.111617 13 H s
Vector 28 Occ=2.000000D+00 E=-2.854777D-01
MO Center= -9.4D-01, 9.0D-01, -5.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191017 1 C py 300 0.162145 11 H s
4 0.135877 1 C py 299 0.123765 11 H s
12 0.115577 1 C py 211 0.112927 8 C py
301 0.097706 11 H s 181 0.095281 7 C px
281 -0.094319 10 S px 266 -0.093144 10 S s
Vector 29 Occ=2.000000D+00 E=-2.772019D-01
MO Center= 7.3D-02, 1.9D-01, 5.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.179956 7 C py 95 0.165532 4 C py
64 -0.150744 3 C s 209 0.150906 8 C s
350 -0.138710 16 H s 330 0.134315 14 H s
178 0.126731 7 C py 186 0.123045 7 C py
91 0.116638 4 C py 242 -0.116962 9 O s
Vector 30 Occ=2.000000D+00 E=-2.586916D-01
MO Center= 8.4D-01, -5.7D-02, 5.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.165079 10 S px 266 0.162441 10 S s
267 0.161685 10 S s 283 -0.144990 10 S pz
360 -0.134046 17 H s 94 0.132458 4 C px
125 -0.124097 5 C pz 95 -0.111667 4 C py
124 0.099079 5 C py 154 -0.094432 6 C pz
Vector 31 Occ=2.000000D+00 E=-2.449057D-01
MO Center= -2.5D-01, -5.1D-01, -1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.188273 9 O s 239 -0.158782 9 O px
238 0.156505 9 O s 210 0.151022 8 C px
182 0.138213 7 C py 123 0.122031 5 C px
241 -0.121143 9 O pz 243 -0.119509 9 O px
281 0.117138 10 S px 235 -0.113203 9 O px
Vector 32 Occ=2.000000D+00 E=-2.302735D-01
MO Center= -4.3D-01, 2.8D-01, -2.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.149076 8 C pz 96 0.119693 4 C pz
9 -0.116852 1 C pz 67 0.116132 3 C pz
65 -0.101798 3 C px 208 0.098268 8 C pz
360 -0.097537 17 H s 38 0.088281 2 O pz
266 0.087824 10 S s 5 -0.084504 1 C pz
Vector 33 Occ=2.000000D+00 E=-2.105059D-01
MO Center= -3.7D-01, 4.6D-01, -2.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.274168 3 C s 217 -0.190707 8 C s
281 0.175271 10 S px 37 -0.154062 2 O py
153 0.145369 6 C py 41 -0.139079 2 O py
8 0.121764 1 C py 124 -0.119949 5 C py
188 -0.118074 7 C s 242 0.118620 9 O s
Vector 34 Occ=2.000000D+00 E=-2.019449D-01
MO Center= 3.8D-01, -7.1D-01, 1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.247766 10 S px 159 -0.159580 6 C s
278 0.137650 10 S px 210 -0.136201 8 C px
282 -0.134301 10 S py 239 0.130274 9 O px
284 0.124309 10 S px 217 0.118164 8 C s
242 -0.117823 9 O s 154 -0.114474 6 C pz
Vector 35 Occ=2.000000D+00 E=-1.898277D-01
MO Center= -9.9D-01, 9.4D-01, -6.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.281287 3 C s 217 0.277433 8 C s
37 0.259422 2 O py 41 0.234017 2 O py
33 0.179279 2 O py 159 -0.162313 6 C s
188 0.155180 7 C s 39 0.154195 2 O s
211 0.132480 8 C py 66 -0.129414 3 C py
Vector 36 Occ=2.000000D+00 E=-1.776642D-01
MO Center= -1.0D+00, 7.6D-01, -6.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.245069 2 O pz 42 0.230299 2 O pz
34 0.168386 2 O pz 241 -0.126744 9 O pz
159 -0.123378 6 C s 245 -0.111051 9 O pz
36 -0.109953 2 O px 320 0.108421 13 H s
281 -0.102971 10 S px 40 -0.102194 2 O px
Vector 37 Occ=2.000000D+00 E=-1.633524D-01
MO Center= 1.5D-01, -4.9D-01, 1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.176841 9 O pz 245 0.161326 9 O pz
159 -0.157800 6 C s 212 0.143628 8 C pz
283 -0.138935 10 S pz 125 -0.133078 5 C pz
239 -0.127358 9 O px 237 0.121559 9 O pz
154 -0.113672 6 C pz 243 -0.110188 9 O px
Vector 38 Occ=2.000000D+00 E=-1.216933D-01
MO Center= 1.5D+00, -9.3D-01, 8.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.511160 6 C s 283 0.381071 10 S pz
101 -0.275356 4 C s 132 0.265170 5 C py
282 0.255278 10 S py 286 0.247163 10 S pz
217 -0.232847 8 C s 102 -0.189585 4 C px
280 0.188728 10 S pz 285 0.180523 10 S py
Vector 39 Occ=2.000000D+00 E=-7.634166D-02
MO Center= 4.4D-01, -1.7D-01, 2.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.355404 6 C s 217 -0.215285 8 C s
102 -0.208614 4 C px 101 -0.206851 4 C s
132 0.190491 5 C py 283 0.191309 10 S pz
96 0.163744 4 C pz 183 -0.162742 7 C pz
274 0.156118 10 S s 154 -0.152010 6 C pz
Vector 40 Occ=2.000000D+00 E=-6.111334D-02
MO Center= -1.6D+00, -5.3D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -0.437514 8 C s 72 0.432849 3 C s
240 -0.363503 9 O py 244 -0.363316 9 O py
159 0.332032 6 C s 188 -0.256713 7 C s
236 -0.254736 9 O py 219 -0.164531 8 C py
215 0.158804 8 C py 248 -0.116300 9 O py
Vector 41 Occ=2.000000D+00 E=-2.088753D-02
MO Center= -4.8D-01, 1.6D-02, -3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 0.248280 10 S s 241 -0.210427 9 O pz
245 -0.203960 9 O pz 160 -0.201944 6 C px
73 -0.172047 3 C px 161 0.171328 6 C py
125 -0.151834 5 C pz 67 0.148169 3 C pz
129 -0.148842 5 C pz 187 0.148853 7 C pz
Vector 42 Occ=0.000000D+00 E= 9.446177D-02
MO Center= 6.2D-01, -5.2D-01, 1.1D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.562143 6 C s 274 5.523913 10 S s
217 -4.942984 8 C s 14 3.848417 1 C s
74 -3.299025 3 C py 161 3.014882 6 C py
160 -2.853644 6 C px 342 -2.601742 15 H s
103 2.547074 4 C py 72 2.249263 3 C s
Vector 43 Occ=0.000000D+00 E= 9.735239D-02
MO Center= -1.9D+00, 1.5D+00, -6.4D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.437060 1 C s 302 -3.014844 11 H s
274 -2.549624 10 S s 72 -2.403023 3 C s
217 1.622371 8 C s 362 1.586870 17 H s
332 -1.363263 14 H s 103 1.327905 4 C py
188 1.213677 7 C s 219 1.026922 8 C py
Vector 44 Occ=0.000000D+00 E= 1.076684D-01
MO Center= 1.5D+00, 1.8D+00, 1.2D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.262364 3 C s 217 -6.437358 8 C s
159 5.888336 6 C s 342 -4.405511 15 H s
332 -3.742048 14 H s 103 3.358173 4 C py
131 3.271708 5 C px 188 -3.095495 7 C s
160 -2.652092 6 C px 74 -2.596098 3 C py
Vector 45 Occ=0.000000D+00 E= 1.229896D-01
MO Center= 2.3D+00, -2.2D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 3.188996 10 S s 342 -2.527018 15 H s
275 -1.700963 10 S px 131 1.638309 5 C px
188 -1.604911 7 C s 276 1.555376 10 S py
217 -1.458579 8 C s 352 1.371554 16 H s
132 1.360657 5 C py 133 1.263449 5 C pz
Vector 46 Occ=0.000000D+00 E= 1.282373D-01
MO Center= -9.4D-01, 1.7D+00, -3.6D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.868413 1 C s 342 -4.482762 15 H s
332 4.215496 14 H s 274 -3.903621 10 S s
302 3.513713 11 H s 159 3.419289 6 C s
73 3.023340 3 C px 16 -2.879942 1 C py
312 -2.867681 12 H s 131 2.531121 5 C px
Vector 47 Occ=0.000000D+00 E= 1.318313D-01
MO Center= 3.0D-01, -1.1D+00, -2.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.327480 6 C s 352 -6.071306 16 H s
190 -5.438427 7 C py 103 4.541603 4 C py
274 4.486963 10 S s 161 4.407398 6 C py
332 -3.894766 14 H s 342 3.627645 15 H s
217 -3.410943 8 C s 131 -3.118856 5 C px
Vector 48 Occ=0.000000D+00 E= 1.378048D-01
MO Center= -1.5D+00, 8.1D-01, 6.4D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.699961 6 C s 274 -4.369055 10 S s
302 -4.077147 11 H s 312 4.071734 12 H s
332 3.474854 14 H s 16 2.560102 1 C py
14 -2.250662 1 C s 160 2.236977 6 C px
103 -2.190311 4 C py 352 -2.144102 16 H s
Vector 49 Occ=0.000000D+00 E= 1.423794D-01
MO Center= -2.2D+00, 9.7D-01, -2.4D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 4.753380 13 H s 159 2.372314 6 C s
312 -2.171986 12 H s 274 -2.057634 10 S s
302 -1.903159 11 H s 72 1.712584 3 C s
14 -1.691939 1 C s 332 1.631439 14 H s
217 -1.401476 8 C s 16 1.263146 1 C py
Vector 50 Occ=0.000000D+00 E= 1.503240D-01
MO Center= 1.5D+00, -6.1D-01, 9.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.812255 5 C px 342 -1.469687 15 H s
275 1.178507 10 S px 332 1.159636 14 H s
322 1.124615 13 H s 160 -1.053354 6 C px
72 0.847126 3 C s 102 -0.752772 4 C px
103 -0.726095 4 C py 302 -0.673921 11 H s
Vector 51 Occ=0.000000D+00 E= 1.545034D-01
MO Center= 7.4D-01, -1.3D+00, 3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.831084 6 C s 352 -6.446845 16 H s
274 5.250329 10 S s 190 -4.698645 7 C py
161 4.417105 6 C py 132 4.386461 5 C py
101 -4.252168 4 C s 130 4.225866 5 C s
102 -3.705171 4 C px 160 -3.465194 6 C px
Vector 52 Occ=0.000000D+00 E= 1.607948D-01
MO Center= -9.8D-01, 1.3D+00, -4.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.122277 3 C s 217 -4.964310 8 C s
14 -2.783626 1 C s 188 -2.781925 7 C s
101 2.534611 4 C s 332 2.410558 14 H s
73 -2.104331 3 C px 15 -2.036984 1 C px
130 -1.966956 5 C s 131 1.951314 5 C px
Vector 53 Occ=0.000000D+00 E= 1.709057D-01
MO Center= 8.2D-01, -5.5D-01, 4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.006452 10 S s 161 5.543020 6 C py
160 -5.470720 6 C px 217 -4.420222 8 C s
162 -3.486419 6 C pz 342 -3.331368 15 H s
188 -2.700007 7 C s 133 2.144727 5 C pz
190 -2.015968 7 C py 72 1.895652 3 C s
Vector 54 Occ=0.000000D+00 E= 1.803552D-01
MO Center= 1.9D+00, -1.0D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.491493 8 C s 342 6.481552 15 H s
160 4.903652 6 C px 274 -4.925533 10 S s
159 -4.785011 6 C s 72 -4.475023 3 C s
188 4.490557 7 C s 131 -4.050586 5 C px
332 -3.833705 14 H s 132 -3.380144 5 C py
Vector 55 Occ=0.000000D+00 E= 1.904336D-01
MO Center= 5.8D-01, -1.8D-01, 1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 7.976580 3 C py 217 7.929454 8 C s
159 -6.616586 6 C s 14 -5.472913 1 C s
103 -5.223478 4 C py 73 -3.899244 3 C px
131 -3.856420 5 C px 160 3.726412 6 C px
188 3.741390 7 C s 161 -3.659505 6 C py
Vector 56 Occ=0.000000D+00 E= 1.915718D-01
MO Center= -9.4D-02, 5.0D-01, 5.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 15.065617 10 S s 161 6.859789 6 C py
160 -5.294413 6 C px 72 -3.894302 3 C s
275 -3.364095 10 S px 101 -2.968318 4 C s
312 -2.953849 12 H s 322 2.851074 13 H s
159 -2.767161 6 C s 162 -2.499169 6 C pz
Vector 57 Occ=0.000000D+00 E= 2.017927D-01
MO Center= -4.4D-01, 2.2D-01, -4.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 17.510414 10 S s 159 -10.504772 6 C s
161 6.969909 6 C py 160 -5.733616 6 C px
162 -4.251666 6 C pz 275 -4.117621 10 S px
362 -3.998476 17 H s 322 -3.578384 13 H s
74 3.542403 3 C py 312 3.495332 12 H s
Vector 58 Occ=0.000000D+00 E= 2.076023D-01
MO Center= 1.1D+00, -7.1D-01, 9.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 18.108568 10 S s 217 -10.505965 8 C s
160 -8.952624 6 C px 161 7.717803 6 C py
188 -7.073937 7 C s 72 6.335785 3 C s
162 -5.229426 6 C pz 275 -4.947097 10 S px
362 -4.083694 17 H s 74 -3.271119 3 C py
Vector 59 Occ=0.000000D+00 E= 2.128902D-01
MO Center= -7.1D-01, 1.9D-01, -2.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.626865 8 C s 72 -9.128485 3 C s
188 6.325856 7 C s 219 5.487172 8 C py
74 4.511879 3 C py 159 -4.294308 6 C s
302 -3.975108 11 H s 274 -3.639821 10 S s
130 3.553073 5 C s 131 -2.761051 5 C px
Vector 60 Occ=0.000000D+00 E= 2.166050D-01
MO Center= 6.7D-01, 1.5D+00, 6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.581239 6 C s 217 -27.346085 8 C s
72 22.422435 3 C s 74 -13.943120 3 C py
188 -12.519205 7 C s 103 9.522583 4 C py
160 -8.266274 6 C px 219 -6.582547 8 C py
342 -6.523069 15 H s 14 6.111820 1 C s
Vector 61 Occ=0.000000D+00 E= 2.190486D-01
MO Center= -3.4D-01, -2.4D-01, 4.9D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.795107 8 C s 159 -12.502553 6 C s
72 -9.549740 3 C s 274 -9.340577 10 S s
188 8.977331 7 C s 160 7.136215 6 C px
74 6.674868 3 C py 14 5.533367 1 C s
161 -5.477018 6 C py 219 5.148875 8 C py
Vector 62 Occ=0.000000D+00 E= 2.229858D-01
MO Center= 7.0D-01, 2.4D-02, -3.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.909762 6 C s 217 -13.876184 8 C s
274 12.455018 10 S s 14 11.983580 1 C s
101 -11.805487 4 C s 132 10.305444 5 C py
74 -10.169723 3 C py 102 -9.832275 4 C px
161 8.178952 6 C py 160 -6.764875 6 C px
Vector 63 Occ=0.000000D+00 E= 2.293733D-01
MO Center= -9.0D-01, -4.8D-03, -5.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.831133 1 C s 217 6.413602 8 C s
159 -5.342829 6 C s 72 -5.117315 3 C s
103 -4.326454 4 C py 322 -3.935571 13 H s
332 3.530659 14 H s 246 -3.493361 9 O s
218 -3.342949 8 C px 342 3.167694 15 H s
Vector 64 Occ=0.000000D+00 E= 2.363523D-01
MO Center= 7.4D-02, 4.1D-01, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.856896 6 C s 217 -14.740409 8 C s
74 -7.969525 3 C py 132 5.988636 5 C py
188 -5.886432 7 C s 72 5.834064 3 C s
101 -5.595614 4 C s 131 -4.774152 5 C px
73 -3.862740 3 C px 312 3.723796 12 H s
Vector 65 Occ=0.000000D+00 E= 2.412501D-01
MO Center= -2.9D-01, -6.7D-01, 4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.219190 6 C s 74 -8.550173 3 C py
217 -8.408638 8 C s 190 -8.016470 7 C py
352 -7.844694 16 H s 274 5.502401 10 S s
101 -4.814114 4 C s 132 3.982597 5 C py
161 3.449673 6 C py 189 -3.466328 7 C px
Vector 66 Occ=0.000000D+00 E= 2.478935D-01
MO Center= 4.3D-01, 8.7D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.843238 6 C s 101 -6.135153 4 C s
131 -6.012578 5 C px 103 5.784023 4 C py
14 -5.353412 1 C s 217 -4.605734 8 C s
104 -4.511762 4 C pz 132 4.453425 5 C py
332 -4.045119 14 H s 73 -3.835259 3 C px
Vector 67 Occ=0.000000D+00 E= 2.500197D-01
MO Center= -4.2D-01, 1.2D+00, 2.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 15.063449 10 S s 14 -12.517133 1 C s
72 10.179701 3 C s 217 -9.528617 8 C s
161 9.356589 6 C py 160 -9.116764 6 C px
73 -8.565082 3 C px 103 6.891005 4 C py
342 6.690152 15 H s 188 -5.962222 7 C s
Vector 68 Occ=0.000000D+00 E= 2.554805D-01
MO Center= 2.2D-01, -1.9D-01, -7.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.608933 6 C s 72 -9.145612 3 C s
101 -9.043734 4 C s 132 8.889660 5 C py
160 7.731368 6 C px 274 -7.570117 10 S s
190 7.426733 7 C py 352 6.640678 16 H s
162 5.715271 6 C pz 161 -5.436122 6 C py
Vector 69 Occ=0.000000D+00 E= 2.614319D-01
MO Center= -8.6D-01, 7.2D-01, -2.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.467947 3 C s 14 -7.791394 1 C s
16 6.334263 1 C py 302 -6.249706 11 H s
103 -5.646367 4 C py 332 5.605721 14 H s
352 -5.377229 16 H s 131 5.152898 5 C px
217 -5.018182 8 C s 101 4.945335 4 C s
Vector 70 Occ=0.000000D+00 E= 2.679699D-01
MO Center= 2.1D-01, 5.3D-01, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 49.418951 3 C s 159 -42.344203 6 C s
101 36.106853 4 C s 130 -27.820060 5 C s
132 -27.453787 5 C py 102 25.158223 4 C px
188 -14.359802 7 C s 104 14.176689 4 C pz
131 11.776014 5 C px 160 -11.638525 6 C px
Vector 71 Occ=0.000000D+00 E= 2.722741D-01
MO Center= 2.6D-01, -5.0D-01, 5.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.268446 3 C s 217 -18.659486 8 C s
274 12.691866 10 S s 188 -12.037781 7 C s
101 7.461667 4 C s 130 -7.114332 5 C s
161 6.423335 6 C py 190 -6.375173 7 C py
162 -6.185787 6 C pz 160 -5.877330 6 C px
Vector 72 Occ=0.000000D+00 E= 2.776568D-01
MO Center= -6.4D-01, 1.1D+00, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.482680 6 C s 217 -27.333935 8 C s
132 15.325126 5 C py 72 12.524298 3 C s
101 -11.903051 4 C s 188 -11.549819 7 C s
102 -11.045335 4 C px 73 -8.507468 3 C px
274 8.543185 10 S s 104 -7.821163 4 C pz
Vector 73 Occ=0.000000D+00 E= 2.794725D-01
MO Center= 1.3D-01, -7.1D-01, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.545252 3 C s 217 -8.112963 8 C s
160 -7.122906 6 C px 274 4.893389 10 S s
188 -4.856941 7 C s 190 -4.134177 7 C py
352 -4.001535 16 H s 101 3.473703 4 C s
322 -3.152820 13 H s 161 3.078826 6 C py
Vector 74 Occ=0.000000D+00 E= 2.865057D-01
MO Center= -1.0D-01, 2.4D-01, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.087331 3 C s 217 -12.208605 8 C s
188 -8.408577 7 C s 130 -7.172451 5 C s
75 -6.767784 3 C pz 104 6.498005 4 C pz
274 6.422143 10 S s 219 -5.729960 8 C py
190 4.488819 7 C py 101 4.324145 4 C s
Vector 75 Occ=0.000000D+00 E= 2.903999D-01
MO Center= -1.0D+00, 7.9D-01, -5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.623150 3 C s 217 -18.476895 8 C s
188 -10.558383 7 C s 130 -8.814968 5 C s
132 -7.672530 5 C py 101 7.628591 4 C s
74 -7.422326 3 C py 219 -6.534838 8 C py
159 6.494807 6 C s 102 4.650627 4 C px
Vector 76 Occ=0.000000D+00 E= 2.978789D-01
MO Center= 3.5D-02, 5.2D-01, -4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -16.994580 6 C s 72 15.961237 3 C s
101 11.482442 4 C s 103 -9.891802 4 C py
130 -9.840570 5 C s 219 -7.621427 8 C py
74 7.180007 3 C py 160 -6.911494 6 C px
102 6.387587 4 C px 274 6.232116 10 S s
Vector 77 Occ=0.000000D+00 E= 3.033236D-01
MO Center= -1.0D+00, 3.2D-01, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 6.977133 8 C pz 162 6.366440 6 C pz
191 -6.310945 7 C pz 75 -6.095327 3 C pz
274 -4.995804 10 S s 322 4.904366 13 H s
104 4.800298 4 C pz 73 4.527892 3 C px
190 -3.839134 7 C py 132 -3.803447 5 C py
Vector 78 Occ=0.000000D+00 E= 3.148009D-01
MO Center= -8.4D-01, 1.4D-01, -3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.228049 3 C s 217 -5.247736 8 C s
274 4.831449 10 S s 220 -4.195600 8 C pz
188 -3.806408 7 C s 219 -3.002042 8 C py
130 -2.770731 5 C s 191 2.600525 7 C pz
160 -2.537335 6 C px 101 1.852135 4 C s
Vector 79 Occ=0.000000D+00 E= 3.183988D-01
MO Center= 7.0D-02, -1.9D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 57.181884 3 C s 101 31.178221 4 C s
217 -29.178880 8 C s 130 -23.496922 5 C s
132 -20.786314 5 C py 188 -18.403098 7 C s
219 -17.185342 8 C py 274 -17.056559 10 S s
102 14.720772 4 C px 161 -12.633857 6 C py
Vector 80 Occ=0.000000D+00 E= 3.345456D-01
MO Center= -1.6D-01, 3.7D-01, -3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 40.185825 6 C s 217 -21.830331 8 C s
274 -14.996586 10 S s 132 13.361348 5 C py
101 -12.174562 4 C s 74 -11.893952 3 C py
102 -11.522358 4 C px 104 -8.827292 4 C pz
160 8.526930 6 C px 188 -7.831826 7 C s
Vector 81 Occ=0.000000D+00 E= 3.435184D-01
MO Center= -8.6D-01, 6.0D-01, -5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 39.764837 8 C s 72 -31.388176 3 C s
159 -27.377098 6 C s 188 20.587671 7 C s
74 18.650389 3 C py 130 9.894389 5 C s
219 9.758616 8 C py 160 7.744297 6 C px
14 -7.058851 1 C s 131 -5.256367 5 C px
Vector 82 Occ=0.000000D+00 E= 3.499463D-01
MO Center= -1.2D+00, 5.4D-01, -5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.605356 6 C s 101 -22.289229 4 C s
102 -19.728585 4 C px 132 19.377269 5 C py
130 19.058975 5 C s 72 -17.301663 3 C s
161 12.730473 6 C py 218 -11.413444 8 C px
104 -11.344529 4 C pz 74 -8.765401 3 C py
Vector 83 Occ=0.000000D+00 E= 3.557081D-01
MO Center= -1.6D-01, 9.9D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 51.897189 6 C s 217 -43.493748 8 C s
74 -31.759424 3 C py 274 25.097058 10 S s
102 -24.295579 4 C px 101 -23.328811 4 C s
132 21.394366 5 C py 161 21.106003 6 C py
188 -19.971396 7 C s 103 19.572372 4 C py
Vector 84 Occ=0.000000D+00 E= 3.635816D-01
MO Center= 3.9D-01, 1.0D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 30.854751 10 S s 72 24.375572 3 C s
160 -22.528935 6 C px 217 -18.768282 8 C s
188 -15.639531 7 C s 159 -15.087272 6 C s
162 -14.630202 6 C pz 161 14.355134 6 C py
130 -11.644568 5 C s 73 -10.463312 3 C px
Vector 85 Occ=0.000000D+00 E= 3.858851D-01
MO Center= -5.6D-01, 1.0D+00, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.391990 3 C s 217 -28.998255 8 C s
159 17.024283 6 C s 188 -15.237338 7 C s
73 -11.514838 3 C px 160 -11.170948 6 C px
274 8.360351 10 S s 74 -8.315674 3 C py
161 7.823259 6 C py 162 -7.462958 6 C pz
Vector 86 Occ=0.000000D+00 E= 3.887182D-01
MO Center= 9.2D-01, -1.1D-01, 5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.287231 6 C s 217 -13.672672 8 C s
14 -10.280989 1 C s 103 8.560209 4 C py
72 7.858791 3 C s 102 -6.661752 4 C px
74 -5.836493 3 C py 132 5.736898 5 C py
130 5.404359 5 C s 161 4.485848 6 C py
Vector 87 Occ=0.000000D+00 E= 4.017933D-01
MO Center= -6.6D-01, 2.7D-01, -4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.574145 1 C s 159 13.394492 6 C s
72 -13.180745 3 C s 73 10.558893 3 C px
132 10.373859 5 C py 101 -9.616278 4 C s
274 -8.523254 10 S s 102 -8.196390 4 C px
74 -7.820026 3 C py 190 7.109075 7 C py
Vector 88 Occ=0.000000D+00 E= 4.045102D-01
MO Center= -2.2D-01, 3.5D-01, -7.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.368475 8 C s 274 -23.651826 10 S s
159 -19.211895 6 C s 160 15.125705 6 C px
161 -13.351244 6 C py 188 12.148873 7 C s
72 -11.779146 3 C s 132 -10.566175 5 C py
162 9.421747 6 C pz 102 8.559966 4 C px
Vector 89 Occ=0.000000D+00 E= 4.071976D-01
MO Center= -7.1D-01, 9.1D-01, -4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.490355 10 S s 161 8.142563 6 C py
160 -7.271012 6 C px 217 -4.636110 8 C s
101 -4.445166 4 C s 190 -4.243750 7 C py
162 -3.279606 6 C pz 130 3.198091 5 C s
132 3.013244 5 C py 73 -2.828305 3 C px
Vector 90 Occ=0.000000D+00 E= 4.156045D-01
MO Center= -7.9D-02, -2.8D-01, -6.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.684278 3 C s 101 16.527003 4 C s
217 -13.942238 8 C s 130 -12.985333 5 C s
14 -11.790546 1 C s 188 -11.660813 7 C s
132 -10.648443 5 C py 131 10.042590 5 C px
219 -10.084795 8 C py 160 -9.661081 6 C px
Vector 91 Occ=0.000000D+00 E= 4.183994D-01
MO Center= 2.5D-02, 8.1D-01, -2.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.252094 6 C s 217 -23.587888 8 C s
72 13.826203 3 C s 132 12.763759 5 C py
74 -12.641720 3 C py 188 -10.984294 7 C s
102 -10.509572 4 C px 332 7.518839 14 H s
104 -6.845307 4 C pz 103 -6.807496 4 C py
Vector 92 Occ=0.000000D+00 E= 4.325099D-01
MO Center= 8.1D-01, 7.7D-01, 3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.089799 3 C s 217 -17.814932 8 C s
188 -10.454234 7 C s 159 8.735426 6 C s
103 8.184964 4 C py 274 7.819173 10 S s
74 -6.911047 3 C py 130 -6.546590 5 C s
73 -6.259441 3 C px 332 -5.554735 14 H s
Vector 93 Occ=0.000000D+00 E= 4.369108D-01
MO Center= 1.3D+00, -6.2D-01, 9.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.739862 10 S s 160 -9.232686 6 C px
217 -9.171124 8 C s 72 9.051847 3 C s
161 8.034246 6 C py 73 -6.784998 3 C px
103 5.715508 4 C py 75 -5.130802 3 C pz
188 -4.823369 7 C s 97 4.720207 4 C s
Vector 94 Occ=0.000000D+00 E= 4.399942D-01
MO Center= 9.1D-01, -3.4D-01, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.340278 3 C s 159 -16.832205 6 C s
101 15.580823 4 C s 102 12.550102 4 C px
132 -11.800421 5 C py 130 -10.631465 5 C s
274 -10.233578 10 S s 161 -8.380302 6 C py
104 7.423089 4 C pz 103 -6.432360 4 C py
Vector 95 Occ=0.000000D+00 E= 4.596189D-01
MO Center= -1.6D+00, -1.1D-01, -1.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.940961 3 C s 217 -19.687336 8 C s
14 14.660661 1 C s 188 -13.635776 7 C s
130 -11.952600 5 C s 101 11.667451 4 C s
160 -10.537305 6 C px 132 -9.470570 5 C py
274 9.272054 10 S s 219 -8.968046 8 C py
Vector 96 Occ=0.000000D+00 E= 4.638665D-01
MO Center= 6.6D-01, -5.8D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.840393 3 C s 101 17.026757 4 C s
130 -15.585950 5 C s 217 -13.890517 8 C s
188 -11.683310 7 C s 159 -11.501574 6 C s
132 -11.337565 5 C py 102 11.087160 4 C px
219 -9.766207 8 C py 103 -7.564355 4 C py
Vector 97 Occ=0.000000D+00 E= 4.649415D-01
MO Center= -1.6D+00, 2.5D-01, -6.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.065762 6 C s 217 -6.514983 8 C s
73 -5.492132 3 C px 72 5.031869 3 C s
220 -4.187618 8 C pz 103 4.004418 4 C py
14 -3.086890 1 C s 161 3.054523 6 C py
43 -3.016429 2 O s 104 -2.539984 4 C pz
Vector 98 Occ=0.000000D+00 E= 4.791494D-01
MO Center= -5.5D-01, -5.3D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.963625 6 C s 217 -19.845992 8 C s
161 14.172010 6 C py 103 13.446150 4 C py
190 -11.371545 7 C py 74 -10.551572 3 C py
274 9.336501 10 S s 352 -8.297787 16 H s
72 7.217394 3 C s 188 -6.953580 7 C s
Vector 99 Occ=0.000000D+00 E= 4.831703D-01
MO Center= -4.0D-01, 4.9D-02, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.357543 3 C s 101 11.308055 4 C s
43 -7.677644 2 O s 190 -5.314407 7 C py
130 -5.156230 5 C s 132 -5.108574 5 C py
102 4.904552 4 C px 10 4.596539 1 C s
352 -4.272878 16 H s 246 -3.968358 9 O s
Vector 100 Occ=0.000000D+00 E= 4.853224D-01
MO Center= -1.2D-01, -4.2D-01, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.590451 3 C s 217 -20.496285 8 C s
159 13.582480 6 C s 188 -11.036098 7 C s
274 -11.033461 10 S s 74 -10.786706 3 C py
101 10.401746 4 C s 130 -6.568807 5 C s
131 6.580322 5 C px 43 -4.875487 2 O s
Vector 101 Occ=0.000000D+00 E= 4.931241D-01
MO Center= -7.8D-02, 2.9D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -18.646099 8 C s 159 17.635177 6 C s
43 -10.317565 2 O s 188 -10.028141 7 C s
72 9.258873 3 C s 160 -8.285517 6 C px
274 7.457551 10 S s 132 6.856356 5 C py
101 -5.428906 4 C s 219 -5.355809 8 C py
Vector 102 Occ=0.000000D+00 E= 5.157984D-01
MO Center= -1.8D+00, 6.7D-01, -1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 49.912238 3 C s 217 -32.634011 8 C s
188 -21.013114 7 C s 101 19.793539 4 C s
130 -16.722532 5 C s 219 -14.842059 8 C py
160 -12.798918 6 C px 132 -10.353709 5 C py
102 9.441078 4 C px 131 9.298759 5 C px
Vector 103 Occ=0.000000D+00 E= 5.251170D-01
MO Center= 4.4D-01, 8.5D-02, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.015232 3 C s 217 -7.269946 8 C s
131 4.708647 5 C px 159 4.423579 6 C s
188 -4.386882 7 C s 219 -3.799288 8 C py
160 -3.680087 6 C px 133 3.651105 5 C pz
342 -3.533044 15 H s 220 -3.146546 8 C pz
Vector 104 Occ=0.000000D+00 E= 5.327529D-01
MO Center= 7.7D-01, -7.5D-01, 8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -23.890905 8 C s 72 23.543643 3 C s
159 15.223608 6 C s 188 -12.707570 7 C s
74 -8.140533 3 C py 219 -6.620069 8 C py
130 -6.503610 5 C s 190 -5.990610 7 C py
101 5.122434 4 C s 352 -4.156753 16 H s
Vector 105 Occ=0.000000D+00 E= 5.454777D-01
MO Center= 5.0D-01, -7.6D-01, 1.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.271083 3 C s 217 -12.993499 8 C s
188 -8.539394 7 C s 219 -6.895789 8 C py
103 -6.564126 4 C py 130 -5.523639 5 C s
101 5.175579 4 C s 274 4.385075 10 S s
160 -3.980104 6 C px 332 3.473207 14 H s
Vector 106 Occ=0.000000D+00 E= 5.518550D-01
MO Center= 1.5D+00, -1.4D+00, 9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.572107 3 C s 217 -19.040675 8 C s
159 15.731845 6 C s 74 -11.557298 3 C py
188 -9.517478 7 C s 274 -7.264261 10 S s
101 5.516837 4 C s 14 5.407924 1 C s
131 5.183729 5 C px 219 -4.739938 8 C py
Vector 107 Occ=0.000000D+00 E= 5.734110D-01
MO Center= -1.7D+00, 1.3D+00, -7.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.883682 5 C s 75 -4.226601 3 C pz
159 -3.502862 6 C s 220 3.454754 8 C pz
191 -2.403341 7 C pz 74 2.381285 3 C py
14 -2.349253 1 C s 15 -1.897414 1 C px
104 1.812715 4 C pz 217 1.680451 8 C s
Vector 108 Occ=0.000000D+00 E= 5.780222D-01
MO Center= 6.9D-01, -6.5D-01, 6.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.385911 6 C s 217 -18.497742 8 C s
74 -10.635120 3 C py 72 9.490553 3 C s
188 -8.115321 7 C s 14 5.759202 1 C s
102 -5.552979 4 C px 73 4.815300 3 C px
132 4.566338 5 C py 155 -4.534404 6 C s
Vector 109 Occ=0.000000D+00 E= 5.818396D-01
MO Center= 2.9D-01, -4.0D-01, 1.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.078777 6 C s 217 -11.159041 8 C s
184 -6.531716 7 C s 72 6.080595 3 C s
188 -5.216247 7 C s 102 -4.893025 4 C px
126 4.890221 5 C s 74 -4.818012 3 C py
160 -4.455067 6 C px 132 4.160569 5 C py
Vector 110 Occ=0.000000D+00 E= 5.871973D-01
MO Center= 2.7D-01, -4.7D-01, 1.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.299066 6 C s 217 -12.346654 8 C s
132 11.738859 5 C py 102 -11.234082 4 C px
74 -10.629357 3 C py 101 -9.096536 4 C s
104 -7.265965 4 C pz 130 6.515450 5 C s
184 5.278110 7 C s 14 4.967738 1 C s
Vector 111 Occ=0.000000D+00 E= 5.997158D-01
MO Center= 7.8D-02, 2.2D-01, 6.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.734899 6 C s 72 -18.147213 3 C s
101 -13.724135 4 C s 132 13.431183 5 C py
102 -10.722960 4 C px 130 9.985751 5 C s
160 9.791095 6 C px 274 -7.751277 10 S s
126 7.485961 5 C s 104 -7.148796 4 C pz
Vector 112 Occ=0.000000D+00 E= 6.009556D-01
MO Center= 1.2D-01, 2.6D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.147841 3 C s 274 12.159925 10 S s
160 -10.792122 6 C px 217 -10.818892 8 C s
188 -8.237101 7 C s 101 8.059255 4 C s
130 -6.595327 5 C s 162 -6.372110 6 C pz
159 -5.878393 6 C s 102 5.590515 4 C px
Vector 113 Occ=0.000000D+00 E= 6.165618D-01
MO Center= 3.9D-01, -1.6D-02, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.329334 10 S s 161 9.485892 6 C py
72 -8.739153 3 C s 97 -8.152192 4 C s
160 -8.116099 6 C px 213 -7.276428 8 C s
159 -6.852510 6 C s 43 6.441308 2 O s
14 6.209559 1 C s 68 -4.748645 3 C s
Vector 114 Occ=0.000000D+00 E= 6.459818D-01
MO Center= -1.3D+00, 1.4D+00, -7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -12.840854 8 C s 72 12.275954 3 C s
188 -7.784131 7 C s 97 6.922016 4 C s
130 -6.345123 5 C s 68 -6.238299 3 C s
219 -5.469642 8 C py 213 -5.316499 8 C s
126 -4.755223 5 C s 103 -4.664678 4 C py
Vector 115 Occ=0.000000D+00 E= 6.615464D-01
MO Center= 8.5D-01, -3.1D-01, 5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 16.144040 10 S s 160 -14.006611 6 C px
161 13.259913 6 C py 217 -11.565218 8 C s
162 -8.296797 6 C pz 184 -7.594777 7 C s
73 -7.416216 3 C px 126 -6.970293 5 C s
97 6.810109 4 C s 72 6.761239 3 C s
Vector 116 Occ=0.000000D+00 E= 6.726502D-01
MO Center= 1.4D-01, 9.5D-01, 2.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.546015 1 C s 217 -3.128140 8 C s
184 -2.773358 7 C s 72 2.479434 3 C s
73 2.481314 3 C px 188 -1.899077 7 C s
97 -1.845391 4 C s 155 1.644894 6 C s
162 -1.527421 6 C pz 10 1.499989 1 C s
Vector 117 Occ=0.000000D+00 E= 6.770326D-01
MO Center= -1.8D+00, 1.3D+00, -7.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.606607 6 C s 72 7.792908 3 C s
217 -7.166008 8 C s 74 -4.910796 3 C py
274 -4.932457 10 S s 10 4.214410 1 C s
188 -3.400923 7 C s 126 3.043991 5 C s
68 -2.360745 3 C s 11 -2.078310 1 C px
Vector 118 Occ=0.000000D+00 E= 6.844235D-01
MO Center= -1.5D+00, 9.2D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.100816 6 C s 155 5.852457 6 C s
10 5.064749 1 C s 101 -4.661231 4 C s
74 -4.627597 3 C py 72 -4.327367 3 C s
132 4.115495 5 C py 102 -4.007707 4 C px
73 3.499176 3 C px 43 3.474036 2 O s
Vector 119 Occ=0.000000D+00 E= 6.881272D-01
MO Center= -1.4D-01, 1.8D-01, 1.2D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.127780 3 C s 68 5.956775 3 C s
97 -5.453558 4 C s 155 -4.872238 6 C s
217 -4.781302 8 C s 160 -4.156899 6 C px
126 3.976247 5 C s 274 2.832525 10 S s
267 2.760184 10 S s 188 -2.723700 7 C s
Vector 120 Occ=0.000000D+00 E= 6.890175D-01
MO Center= 5.3D-01, -3.1D-01, 3.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.054716 6 C s 274 7.468148 10 S s
72 -7.360729 3 C s 126 -6.983408 5 C s
132 4.767700 5 C py 101 -4.471869 4 C s
184 -4.423943 7 C s 161 3.882763 6 C py
342 -3.757811 15 H s 102 -3.721673 4 C px
Vector 121 Occ=0.000000D+00 E= 7.057834D-01
MO Center= -1.5D+00, 1.3D+00, -1.4D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -24.003676 8 C s 72 22.825665 3 C s
159 13.984741 6 C s 188 -13.006285 7 C s
10 11.950419 1 C s 74 -7.179581 3 C py
219 -7.181844 8 C py 68 -6.825685 3 C s
160 -6.518173 6 C px 130 -5.747876 5 C s
Vector 122 Occ=0.000000D+00 E= 7.093952D-01
MO Center= -2.2D+00, 1.3D+00, -7.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.500994 8 C s 72 17.063576 3 C s
10 10.330831 1 C s 159 9.955117 6 C s
188 -9.544522 7 C s 14 5.804828 1 C s
219 -5.671724 8 C py 74 -5.623379 3 C py
130 -5.256732 5 C s 311 -4.546078 12 H s
Vector 123 Occ=0.000000D+00 E= 7.171943D-01
MO Center= -5.0D-01, 2.9D-01, -3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.107911 3 C s 217 -12.473605 8 C s
130 -8.040396 5 C s 188 -7.767197 7 C s
126 6.919149 5 C s 101 6.666476 4 C s
219 -6.420953 8 C py 97 -6.109469 4 C s
68 -4.851226 3 C s 161 -4.462128 6 C py
Vector 124 Occ=0.000000D+00 E= 7.280500D-01
MO Center= -3.0D-01, -2.9D-01, -3.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.377457 8 C s 72 16.936655 3 C s
159 11.689395 6 C s 188 -8.682462 7 C s
74 -7.214644 3 C py 126 5.592997 5 C s
219 -5.209962 8 C py 10 -4.345033 1 C s
160 -3.882805 6 C px 130 -3.824674 5 C s
Vector 125 Occ=0.000000D+00 E= 7.327387D-01
MO Center= -5.3D-01, 7.0D-01, -2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.829933 6 C s 213 -4.475494 8 C s
184 4.084450 7 C s 132 3.872608 5 C py
128 -3.748398 5 C py 131 -3.165236 5 C px
101 -3.108932 4 C s 12 3.049503 1 C py
301 -2.977711 11 H s 97 2.939602 4 C s
Vector 126 Occ=0.000000D+00 E= 7.423073D-01
MO Center= 5.1D-01, 2.0D-01, 2.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -4.890248 10 S s 10 4.451655 1 C s
14 4.343394 1 C s 217 3.427224 8 C s
161 -3.262027 6 C py 162 2.444008 6 C pz
160 2.361772 6 C px 104 2.030710 4 C pz
159 -1.947510 6 C s 133 -1.911401 5 C pz
Vector 127 Occ=0.000000D+00 E= 7.454676D-01
MO Center= -6.0D-01, 9.4D-01, -4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.176343 6 C s 217 -18.843744 8 C s
102 -12.468650 4 C px 161 11.894769 6 C py
101 -11.642544 4 C s 74 -11.373888 3 C py
132 10.418415 5 C py 103 10.339325 4 C py
274 9.624225 10 S s 14 -9.099877 1 C s
Vector 128 Occ=0.000000D+00 E= 7.505559D-01
MO Center= -7.7D-02, 3.2D-01, -7.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.806834 6 C s 101 -16.422760 4 C s
132 16.471817 5 C py 72 -16.202380 3 C s
102 -15.528493 4 C px 74 -11.341376 3 C py
130 11.361250 5 C s 104 -10.299425 4 C pz
68 -9.417053 3 C s 14 9.285111 1 C s
Vector 129 Occ=0.000000D+00 E= 7.744646D-01
MO Center= -2.1D-01, 1.5D+00, -8.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.194863 8 C s 159 -15.122425 6 C s
74 14.228999 3 C py 14 -13.767308 1 C s
10 -10.593265 1 C s 103 -10.244268 4 C py
72 -8.895106 3 C s 188 8.311411 7 C s
160 7.488754 6 C px 161 -6.764584 6 C py
Vector 130 Occ=0.000000D+00 E= 7.767197D-01
MO Center= -1.1D-01, 3.7D-03, -5.8D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.458410 3 C s 217 -12.898400 8 C s
14 -7.995917 1 C s 188 -7.464506 7 C s
160 -6.618091 6 C px 274 5.570579 10 S s
73 -5.506424 3 C px 126 -5.375765 5 C s
159 4.832410 6 C s 219 -4.790168 8 C py
Vector 131 Occ=0.000000D+00 E= 7.873201D-01
MO Center= -3.4D-01, 2.7D-01, -2.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.015914 5 C s 217 -8.714261 8 C s
155 -8.578756 6 C s 274 7.821184 10 S s
72 7.263396 3 C s 160 -7.008288 6 C px
188 -5.592644 7 C s 103 5.231001 4 C py
161 4.516340 6 C py 162 -4.253408 6 C pz
Vector 132 Occ=0.000000D+00 E= 8.014983D-01
MO Center= 6.6D-01, -7.1D-02, 5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.332163 3 C s 217 -19.961114 8 C s
188 -12.525292 7 C s 131 11.367265 5 C px
219 -9.696020 8 C py 160 -8.118937 6 C px
159 7.998946 6 C s 133 7.338327 5 C pz
342 -6.730507 15 H s 190 6.491845 7 C py
Vector 133 Occ=0.000000D+00 E= 8.051310D-01
MO Center= -6.6D-01, 1.8D-01, -4.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.601253 8 C s 159 -19.239016 6 C s
72 -13.721199 3 C s 213 12.239702 8 C s
74 12.095068 3 C py 188 12.084445 7 C s
14 -11.243626 1 C s 10 -9.319923 1 C s
184 -8.879266 7 C s 274 -8.631393 10 S s
Vector 134 Occ=0.000000D+00 E= 8.107907D-01
MO Center= 4.6D-01, 9.4D-02, 2.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 12.923231 10 S s 161 11.682469 6 C py
213 8.986520 8 C s 160 -8.709410 6 C px
97 8.219683 4 C s 155 -6.806213 6 C s
68 -6.566448 3 C s 103 6.167467 4 C py
73 -5.748911 3 C px 14 -5.478408 1 C s
Vector 135 Occ=0.000000D+00 E= 8.209399D-01
MO Center= -6.1D-02, 2.7D-01, 2.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.291690 4 C s 68 -7.334278 3 C s
155 -6.332627 6 C s 213 6.234618 8 C s
274 4.206966 10 S s 190 4.141097 7 C py
72 -3.978995 3 C s 128 -3.784817 5 C py
73 -3.756778 3 C px 101 -3.491406 4 C s
Vector 136 Occ=0.000000D+00 E= 8.236153D-01
MO Center= 1.4D-01, 9.0D-02, -3.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.008965 4 C s 68 -6.388661 3 C s
126 5.896965 5 C s 190 5.025061 7 C py
213 3.973623 8 C s 267 -3.555134 10 S s
157 -3.330219 6 C py 155 -2.988984 6 C s
351 2.843929 16 H s 217 2.785133 8 C s
Vector 137 Occ=0.000000D+00 E= 8.375220D-01
MO Center= 1.7D-01, -8.6D-02, 8.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.499834 8 C s 274 9.400217 10 S s
161 8.393547 6 C py 72 -7.880140 3 C s
101 -7.559995 4 C s 126 -7.444943 5 C s
160 -5.120204 6 C px 130 5.062348 5 C s
159 4.958242 6 C s 102 -4.035776 4 C px
Vector 138 Occ=0.000000D+00 E= 8.396570D-01
MO Center= 7.1D-01, -6.8D-02, 4.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 10.257592 10 S s 161 8.689421 6 C py
217 -7.459037 8 C s 159 7.217575 6 C s
213 6.678688 8 C s 160 -5.377455 6 C px
101 -5.197109 4 C s 162 -5.065671 6 C pz
103 3.923615 4 C py 190 -3.728003 7 C py
Vector 139 Occ=0.000000D+00 E= 8.517387D-01
MO Center= 1.9D-01, 2.9D-01, 2.8D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.517768 3 C s 217 -24.931795 8 C s
188 -13.931466 7 C s 159 13.808639 6 C s
274 12.039643 10 S s 160 -11.900562 6 C px
68 11.614089 3 C s 74 -10.667535 3 C py
155 8.760323 6 C s 161 8.671744 6 C py
Vector 140 Occ=0.000000D+00 E= 8.697462D-01
MO Center= 1.2D+00, -1.2D+00, 7.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.942937 3 C s 184 10.757254 7 C s
217 -9.969969 8 C s 155 -9.120009 6 C s
159 8.030640 6 C s 274 -7.618375 10 S s
213 -6.561700 8 C s 126 5.761099 5 C s
74 -5.195339 3 C py 188 -4.456532 7 C s
Vector 141 Occ=0.000000D+00 E= 8.732020D-01
MO Center= 2.0D-01, -6.2D-01, 2.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.052838 6 C s 217 -5.418931 8 C s
213 5.336621 8 C s 101 -4.977939 4 C s
102 -4.802164 4 C px 10 -4.730739 1 C s
97 -4.582637 4 C s 267 -4.345282 10 S s
74 -4.321654 3 C py 155 -4.119581 6 C s
Vector 142 Occ=0.000000D+00 E= 8.869007D-01
MO Center= -6.0D-02, 5.2D-01, -1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.441591 6 C s 217 -4.562226 8 C s
74 -4.154057 3 C py 10 -3.304759 1 C s
103 2.663851 4 C py 43 2.346554 2 O s
102 -2.304802 4 C px 161 1.738107 6 C py
188 -1.730589 7 C s 132 1.641196 5 C py
Vector 143 Occ=0.000000D+00 E= 9.071236D-01
MO Center= -1.3D+00, 1.5D+00, -7.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.787008 6 C s 10 17.509827 1 C s
43 -10.629361 2 O s 102 9.647450 4 C px
74 9.033250 3 C py 101 8.236498 4 C s
132 -8.159972 5 C py 72 6.644977 3 C s
130 -6.490506 5 C s 104 6.297523 4 C pz
Vector 144 Occ=0.000000D+00 E= 9.091524D-01
MO Center= 1.7D-01, 4.0D-01, 1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.337530 3 C s 155 -9.139225 6 C s
159 -5.993793 6 C s 102 5.466087 4 C px
10 5.068191 1 C s 132 -5.080039 5 C py
97 -4.670568 4 C s 215 -4.101871 8 C py
104 3.694585 4 C pz 128 -3.698108 5 C py
Vector 145 Occ=0.000000D+00 E= 9.379294D-01
MO Center= 6.1D-01, -4.5D-01, 5.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.285704 8 C s 72 -5.930176 3 C s
68 -5.851249 3 C s 10 -5.677822 1 C s
43 4.737077 2 O s 217 4.704621 8 C s
98 -4.610526 4 C px 128 4.070953 5 C py
215 -3.375481 8 C py 70 -3.346903 3 C py
Vector 146 Occ=0.000000D+00 E= 9.427206D-01
MO Center= 4.2D-01, -2.0D-01, 4.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.614635 6 C s 217 -7.635295 8 C s
68 5.712588 3 C s 213 -4.838157 8 C s
10 4.536202 1 C s 72 4.443743 3 C s
98 4.439158 4 C px 184 3.927162 7 C s
126 -3.744223 5 C s 43 -3.445536 2 O s
Vector 147 Occ=0.000000D+00 E= 9.526969D-01
MO Center= 4.8D-01, 9.6D-02, 4.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.885055 8 C s 126 -9.753913 5 C s
184 -9.304824 7 C s 97 8.905613 4 C s
72 -6.441694 3 C s 155 6.411049 6 C s
68 -5.330924 3 C s 10 4.649743 1 C s
217 4.653739 8 C s 130 4.063027 5 C s
Vector 148 Occ=0.000000D+00 E= 9.738986D-01
MO Center= 5.5D-01, -1.2D+00, 8.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.207679 6 C s 217 -14.187967 8 C s
72 9.772075 3 C s 188 -6.596865 7 C s
74 -5.828712 3 C py 68 5.414267 3 C s
155 -4.748075 6 C s 43 -4.692198 2 O s
10 4.427035 1 C s 185 3.284629 7 C px
Vector 149 Occ=0.000000D+00 E= 9.854541D-01
MO Center= 2.5D-01, -4.7D-01, 3.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.374609 8 C s 159 -4.330781 6 C s
72 -4.269183 3 C s 213 3.778860 8 C s
188 3.488814 7 C s 246 -3.206050 9 O s
155 2.778010 6 C s 184 -2.790607 7 C s
74 2.396712 3 C py 216 -2.293731 8 C pz
Vector 150 Occ=0.000000D+00 E= 9.944411D-01
MO Center= -2.6D-01, -5.8D-02, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.193156 3 C s 213 6.865321 8 C s
184 -5.377416 7 C s 217 -3.830806 8 C s
68 3.631079 3 C s 215 -3.614961 8 C py
159 3.405782 6 C s 155 2.964661 6 C s
214 2.623700 8 C px 10 2.551662 1 C s
Vector 151 Occ=0.000000D+00 E= 1.007697D+00
MO Center= -1.9D+00, 1.2D+00, -1.1D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.256607 3 C s 217 -3.658083 8 C s
213 3.495915 8 C s 10 3.442924 1 C s
101 3.436835 4 C s 68 2.889768 3 C s
43 -2.484635 2 O s 274 -2.262743 10 S s
188 -2.230601 7 C s 130 -2.009176 5 C s
Vector 152 Occ=0.000000D+00 E= 1.022047D+00
MO Center= -1.2D-01, 1.3D-01, -1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.340270 3 C s 68 13.568792 3 C s
159 13.157902 6 C s 217 -12.085016 8 C s
97 -7.643913 4 C s 43 -6.764228 2 O s
10 6.513356 1 C s 213 6.501714 8 C s
188 -6.155438 7 C s 74 -5.327863 3 C py
Vector 153 Occ=0.000000D+00 E= 1.029349D+00
MO Center= -1.8D-01, 2.0D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.427464 3 C s 217 -9.174753 8 C s
10 7.553334 1 C s 101 6.749431 4 C s
188 -5.892231 7 C s 184 -5.415886 7 C s
43 -5.207920 2 O s 130 -4.404524 5 C s
132 -3.892537 5 C py 214 3.903968 8 C px
Vector 154 Occ=0.000000D+00 E= 1.045662D+00
MO Center= 3.6D-02, 3.4D-01, 3.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.945216 3 C s 70 -7.836522 3 C py
97 7.869172 4 C s 43 7.427399 2 O s
155 6.232667 6 C s 159 -5.920452 6 C s
213 -5.890788 8 C s 184 -4.187071 7 C s
98 -4.049044 4 C px 161 -4.000357 6 C py
Vector 155 Occ=0.000000D+00 E= 1.069013D+00
MO Center= 5.6D-01, -1.9D-01, 4.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.814451 3 C s 184 -15.510702 7 C s
217 -14.577192 8 C s 126 11.414543 5 C s
159 10.553322 6 C s 156 -8.488178 6 C px
188 -8.418168 7 C s 157 -7.366789 6 C py
68 7.138594 3 C s 43 -6.247281 2 O s
Vector 156 Occ=0.000000D+00 E= 1.085009D+00
MO Center= -1.3D-01, 4.1D-01, -2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.113555 3 C s 217 -12.488282 8 C s
70 -9.054143 3 C py 97 8.544079 4 C s
188 -8.300671 7 C s 215 -7.938983 8 C py
101 7.714256 4 C s 130 -7.373068 5 C s
213 -7.183541 8 C s 69 -6.141632 3 C px
Vector 157 Occ=0.000000D+00 E= 1.090031D+00
MO Center= -3.2D-01, 3.2D-01, -2.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.107733 3 C s 217 -15.937855 8 C s
101 12.435622 4 C s 130 -11.420191 5 C s
188 -11.319226 7 C s 97 9.652167 4 C s
126 -9.468971 5 C s 132 -8.184172 5 C py
69 -8.028636 3 C px 43 -7.739008 2 O s
Vector 158 Occ=0.000000D+00 E= 1.106285D+00
MO Center= 1.3D-01, -4.5D-02, 1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.571145 4 C s 215 -6.221253 8 C py
186 5.804295 7 C py 214 -4.831581 8 C px
246 -4.826248 9 O s 10 -4.215029 1 C s
99 -3.999335 4 C py 127 3.801165 5 C px
126 -3.718219 5 C s 98 -3.575082 4 C px
Vector 159 Occ=0.000000D+00 E= 1.140329D+00
MO Center= -7.5D-01, 2.1D-01, -3.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 9.862875 8 C py 213 9.606937 8 C s
70 9.478415 3 C py 97 -7.292508 4 C s
185 -5.895670 7 C px 10 5.239991 1 C s
43 -5.106574 2 O s 157 -4.864670 6 C py
69 4.576141 3 C px 98 3.938891 4 C px
Vector 160 Occ=0.000000D+00 E= 1.152690D+00
MO Center= -8.7D-01, 7.4D-01, -5.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.880556 3 C s 217 -4.054659 8 C s
214 3.421687 8 C px 246 2.622510 9 O s
68 -2.362273 3 C s 188 -2.244776 7 C s
71 -2.091371 3 C pz 97 2.021709 4 C s
69 -1.782162 3 C px 159 1.730922 6 C s
Vector 161 Occ=0.000000D+00 E= 1.163401D+00
MO Center= 3.4D-01, 4.5D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.408066 5 C s 274 5.047616 10 S s
217 -4.108452 8 C s 160 -3.566308 6 C px
97 -3.463138 4 C s 155 -3.265778 6 C s
184 -3.102627 7 C s 161 2.999230 6 C py
157 -2.786666 6 C py 99 2.668874 4 C py
Vector 162 Occ=0.000000D+00 E= 1.171728D+00
MO Center= -1.2D+00, 8.3D-01, -6.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.298227 7 C s 214 -7.823105 8 C px
68 7.587327 3 C s 97 -6.798745 4 C s
217 5.815064 8 C s 72 -5.690620 3 C s
246 -5.466503 9 O s 216 -5.328398 8 C pz
70 -5.252682 3 C py 213 -4.947189 8 C s
Vector 163 Occ=0.000000D+00 E= 1.182425D+00
MO Center= -4.2D-01, 1.2D+00, -1.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.294242 5 C s 184 -4.311929 7 C s
99 3.844186 4 C py 97 -3.591089 4 C s
274 3.552656 10 S s 217 -2.917296 8 C s
159 2.494980 6 C s 161 2.499864 6 C py
160 -2.252532 6 C px 10 -2.139086 1 C s
Vector 164 Occ=0.000000D+00 E= 1.190462D+00
MO Center= -4.7D-01, 7.4D-01, -1.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.819668 3 C s 97 -10.546644 4 C s
155 -8.843946 6 C s 126 6.633719 5 C s
99 6.317249 4 C py 213 -6.267071 8 C s
274 4.689573 10 S s 70 -4.237105 3 C py
184 4.243420 7 C s 161 4.004810 6 C py
Vector 165 Occ=0.000000D+00 E= 1.221650D+00
MO Center= -7.6D-01, 6.0D-01, -4.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.807172 3 C s 43 -2.638163 2 O s
97 -2.639515 4 C s 159 -2.244131 6 C s
10 2.183555 1 C s 213 -1.978347 8 C s
126 1.842479 5 C s 217 1.820436 8 C s
74 1.544467 3 C py 216 -1.454694 8 C pz
Vector 166 Occ=0.000000D+00 E= 1.236333D+00
MO Center= -1.4D+00, 1.4D+00, -7.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.211278 8 C s 68 6.431906 3 C s
159 -5.643271 6 C s 43 -5.287193 2 O s
74 5.173497 3 C py 188 4.669664 7 C s
72 -4.473816 3 C s 126 -4.468766 5 C s
160 3.813708 6 C px 157 3.689610 6 C py
Vector 167 Occ=0.000000D+00 E= 1.241384D+00
MO Center= -1.1D+00, 9.1D-01, -6.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.469453 8 C s 159 -3.284349 6 C s
68 3.173961 3 C s 184 2.777324 7 C s
72 -2.512127 3 C s 188 2.507659 7 C s
160 2.367593 6 C px 126 2.298523 5 C s
274 -2.303625 10 S s 161 -1.951325 6 C py
Vector 168 Occ=0.000000D+00 E= 1.259554D+00
MO Center= -2.2D-01, 7.8D-01, -6.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.948842 3 C s 97 -16.712576 4 C s
213 -15.066061 8 C s 155 -14.976035 6 C s
184 13.991995 7 C s 126 11.753836 5 C s
127 -7.370578 5 C px 156 7.007023 6 C px
186 6.288584 7 C py 99 5.979839 4 C py
Vector 169 Occ=0.000000D+00 E= 1.267272D+00
MO Center= -8.9D-01, 1.0D+00, -5.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.699803 5 C s 159 -11.539889 6 C s
184 11.265021 7 C s 155 -9.932408 6 C s
68 9.588108 3 C s 97 -8.806837 4 C s
217 8.561642 8 C s 157 -6.765761 6 C py
186 6.616461 7 C py 102 5.733025 4 C px
Vector 170 Occ=0.000000D+00 E= 1.281876D+00
MO Center= -1.9D+00, 9.5D-01, -1.1D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -7.388774 8 C s 184 7.288513 7 C s
72 6.289971 3 C s 246 3.315227 9 O s
155 -3.229418 6 C s 274 -3.041432 10 S s
186 3.019923 7 C py 126 2.992911 5 C s
161 -2.983157 6 C py 101 2.795414 4 C s
Vector 171 Occ=0.000000D+00 E= 1.304182D+00
MO Center= -4.6D-01, -8.5D-02, -2.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.727032 7 C s 126 19.051047 5 C s
155 -16.885999 6 C s 97 -15.060648 4 C s
213 -10.214677 8 C s 68 10.053272 3 C s
186 8.144049 7 C py 99 7.517234 4 C py
214 -7.178000 8 C px 39 6.849191 2 O s
Vector 172 Occ=0.000000D+00 E= 1.307727D+00
MO Center= -7.0D-01, 2.5D-01, -2.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 31.773941 8 C s 155 27.370259 6 C s
97 25.344570 4 C s 126 -25.141643 5 C s
68 -24.131851 3 C s 184 -24.012623 7 C s
186 -11.815234 7 C py 70 11.230769 3 C py
99 -10.774501 4 C py 214 10.217346 8 C px
Vector 173 Occ=0.000000D+00 E= 1.321531D+00
MO Center= -4.9D-01, 4.0D-01, -3.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -7.144358 8 C s 126 6.775226 5 C s
68 3.999135 3 C s 155 -3.303547 6 C s
214 -3.082736 8 C px 128 -2.711939 5 C py
157 -2.698112 6 C py 246 -2.605211 9 O s
70 -2.187415 3 C py 97 -2.110134 4 C s
Vector 174 Occ=0.000000D+00 E= 1.332164D+00
MO Center= -4.2D-03, 1.5D-01, -6.8D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.039465 4 C s 184 -16.502177 7 C s
155 10.220895 6 C s 213 7.415176 8 C s
99 -6.241536 4 C py 68 -5.609913 3 C s
156 -5.501977 6 C px 186 -5.157386 7 C py
126 -4.639675 5 C s 159 4.367371 6 C s
Vector 175 Occ=0.000000D+00 E= 1.354242D+00
MO Center= -9.9D-01, 2.5D-01, -5.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -16.819879 5 C s 72 15.431460 3 C s
217 -12.943760 8 C s 213 11.044313 8 C s
155 10.697772 6 C s 97 8.336616 4 C s
188 -8.260513 7 C s 99 -6.148371 4 C py
127 6.114513 5 C px 219 -5.896919 8 C py
Vector 176 Occ=0.000000D+00 E= 1.368669D+00
MO Center= -6.6D-01, 4.8D-01, -4.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.817094 7 C s 213 2.764180 8 C s
159 2.643140 6 C s 97 1.992153 4 C s
98 1.660867 4 C px 101 -1.645422 4 C s
156 -1.470844 6 C px 10 -1.447480 1 C s
70 1.374509 3 C py 68 -1.351029 3 C s
Vector 177 Occ=0.000000D+00 E= 1.373161D+00
MO Center= -1.3D+00, 2.6D-01, -9.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.180121 5 C s 217 4.388710 8 C s
213 -4.267885 8 C s 159 -4.207673 6 C s
72 -4.040354 3 C s 155 -3.657924 6 C s
98 -2.567560 4 C px 218 2.540614 8 C px
127 -2.201043 5 C px 188 2.189183 7 C s
Vector 178 Occ=0.000000D+00 E= 1.379472D+00
MO Center= -1.1D-01, -6.2D-02, 2.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.983317 4 C s 126 -9.753942 5 C s
184 -8.358003 7 C s 213 7.866880 8 C s
155 -6.475193 6 C s 214 5.005930 8 C px
99 -4.231384 4 C py 10 -4.178101 1 C s
242 3.660567 9 O s 185 3.565886 7 C px
Vector 179 Occ=0.000000D+00 E= 1.381933D+00
MO Center= -4.4D-01, 7.0D-02, -2.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.388335 6 C s 185 -6.546731 7 C px
10 -6.416179 1 C s 97 -6.102110 4 C s
215 5.554364 8 C py 68 -5.111484 3 C s
184 5.057637 7 C s 43 4.950918 2 O s
159 4.797132 6 C s 187 -4.249449 7 C pz
Vector 180 Occ=0.000000D+00 E= 1.404062D+00
MO Center= -4.6D-01, 4.6D-01, -2.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.826257 1 C s 72 7.078796 3 C s
242 -4.209346 9 O s 217 -3.440623 8 C s
130 -3.371211 5 C s 101 3.260905 4 C s
43 -3.037318 2 O s 215 -2.969746 8 C py
185 2.750046 7 C px 188 -2.606843 7 C s
Vector 181 Occ=0.000000D+00 E= 1.413298D+00
MO Center= -4.3D-01, 4.6D-01, -1.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.980448 4 C s 10 -6.927084 1 C s
14 -6.054795 1 C s 98 -5.236624 4 C px
72 5.127057 3 C s 242 5.113487 9 O s
126 4.828253 5 C s 215 4.785585 8 C py
68 -4.557399 3 C s 159 -4.319984 6 C s
Vector 182 Occ=0.000000D+00 E= 1.423632D+00
MO Center= -4.9D-01, 5.1D-01, -1.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.186665 3 C s 155 -12.944363 6 C s
159 9.432713 6 C s 217 -8.335949 8 C s
184 7.320372 7 C s 97 -7.254353 4 C s
69 6.741153 3 C px 72 6.548020 3 C s
98 4.647745 4 C px 14 -4.569963 1 C s
Vector 183 Occ=0.000000D+00 E= 1.448279D+00
MO Center= -6.9D-01, 7.1D-01, -3.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.086143 3 C s 213 -9.420915 8 C s
184 7.942640 7 C s 217 6.227273 8 C s
155 -5.163660 6 C s 274 -4.358675 10 S s
72 -4.001107 3 C s 188 3.968146 7 C s
186 3.838148 7 C py 214 -3.746978 8 C px
Vector 184 Occ=0.000000D+00 E= 1.459878D+00
MO Center= -5.7D-01, 3.4D-01, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.376599 3 C s 98 5.777455 4 C px
10 5.096657 1 C s 128 -4.717064 5 C py
39 -4.293581 2 O s 100 3.754015 4 C pz
155 -3.567510 6 C s 14 3.496353 1 C s
126 -3.452386 5 C s 43 -3.324057 2 O s
Vector 185 Occ=0.000000D+00 E= 1.465420D+00
MO Center= 6.1D-01, -5.9D-01, 7.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.139657 5 C s 184 8.913432 7 C s
155 -6.810283 6 C s 274 -5.134139 10 S s
72 4.933730 3 C s 98 -4.240816 4 C px
101 3.565503 4 C s 161 -3.554348 6 C py
186 3.265746 7 C py 127 -3.212057 5 C px
Vector 186 Occ=0.000000D+00 E= 1.473783D+00
MO Center= 4.2D-01, 4.9D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.050576 6 C s 217 9.122595 8 C s
184 -8.987404 7 C s 72 -8.636192 3 C s
213 -7.143509 8 C s 10 -6.914063 1 C s
97 6.843447 4 C s 159 -6.284491 6 C s
98 -5.953899 4 C px 128 5.153824 5 C py
Vector 187 Occ=0.000000D+00 E= 1.481020D+00
MO Center= -8.8D-01, 8.1D-01, -3.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.536829 3 C s 126 19.458911 5 C s
97 -15.669935 4 C s 155 -14.496010 6 C s
184 12.746902 7 C s 213 -10.341056 8 C s
214 -9.597263 8 C px 242 -9.640657 9 O s
70 -8.656140 3 C py 215 -8.178256 8 C py
Vector 188 Occ=0.000000D+00 E= 1.492761D+00
MO Center= -8.4D-01, 5.6D-01, -5.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.583588 4 C s 217 7.506439 8 C s
72 -6.613749 3 C s 213 -6.129516 8 C s
68 -5.823978 3 C s 39 5.670716 2 O s
70 -5.239778 3 C py 188 4.820635 7 C s
184 4.620917 7 C s 274 -3.446123 10 S s
Vector 189 Occ=0.000000D+00 E= 1.500483D+00
MO Center= -5.7D-01, 3.4D-01, -3.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.096594 6 C s 184 -14.622998 7 C s
68 -11.809453 3 C s 126 -10.996130 5 C s
70 8.885722 3 C py 213 8.768569 8 C s
214 7.692339 8 C px 186 -6.374589 7 C py
242 5.588192 9 O s 216 5.359473 8 C pz
Vector 190 Occ=0.000000D+00 E= 1.510305D+00
MO Center= 6.0D-01, -4.0D-01, 3.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.654256 3 C s 184 9.698987 7 C s
155 -9.572702 6 C s 126 6.742073 5 C s
97 -6.555965 4 C s 274 5.937647 10 S s
156 5.008763 6 C px 185 4.209069 7 C px
161 3.471000 6 C py 72 -3.442919 3 C s
Vector 191 Occ=0.000000D+00 E= 1.519003D+00
MO Center= -1.7D-01, 1.7D-01, 7.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.123187 4 C s 213 -7.481168 8 C s
72 -6.411653 3 C s 126 -6.423613 5 C s
217 4.928854 8 C s 99 -3.696163 4 C py
127 3.578523 5 C px 155 3.456894 6 C s
128 -3.032849 5 C py 185 -2.998093 7 C px
Vector 192 Occ=0.000000D+00 E= 1.531414D+00
MO Center= -3.5D-01, 1.0D+00, -1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.414341 7 C s 155 -10.795208 6 C s
72 -9.637170 3 C s 97 8.302377 4 C s
101 -7.046625 4 C s 132 6.288812 5 C py
14 -5.516091 1 C s 130 5.506799 5 C s
213 -5.508450 8 C s 159 4.907165 6 C s
Vector 193 Occ=0.000000D+00 E= 1.533337D+00
MO Center= -1.0D-02, 5.3D-01, -6.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.232486 4 C s 213 -11.539714 8 C s
126 -8.651187 5 C s 155 7.084894 6 C s
99 -5.970864 4 C py 127 5.884032 5 C px
128 -4.766532 5 C py 39 -3.935024 2 O s
156 -3.951575 6 C px 98 3.505502 4 C px
Vector 194 Occ=0.000000D+00 E= 1.558607D+00
MO Center= 2.3D-01, 6.4D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -16.791224 6 C s 126 16.592447 5 C s
217 -13.192675 8 C s 72 11.300506 3 C s
159 10.466299 6 C s 68 -9.348326 3 C s
74 -7.094072 3 C py 188 -6.684993 7 C s
157 -6.303826 6 C py 128 -4.907827 5 C py
Vector 195 Occ=0.000000D+00 E= 1.576568D+00
MO Center= -6.5D-01, 1.1D-01, -3.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.564717 3 C s 97 -16.237773 4 C s
126 11.823925 5 C s 72 -11.330539 3 C s
217 10.960070 8 C s 157 -9.719032 6 C py
214 -8.862721 8 C px 69 8.143960 3 C px
128 -7.680021 5 C py 213 -7.228655 8 C s
Vector 196 Occ=0.000000D+00 E= 1.581464D+00
MO Center= -2.3D+00, 1.4D+00, -1.3D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.198356 3 C s 217 6.571701 8 C s
159 -6.019735 6 C s 97 -5.568455 4 C s
72 -4.462778 3 C s 320 -3.655252 13 H s
188 3.347732 7 C s 74 3.200255 3 C py
13 -3.182216 1 C pz 310 3.073869 12 H s
Vector 197 Occ=0.000000D+00 E= 1.598817D+00
MO Center= -1.5D+00, 1.4D+00, -8.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.289005 6 C s 217 -8.814743 8 C s
74 -6.982428 3 C py 126 6.576118 5 C s
102 -5.843837 4 C px 97 -5.776659 4 C s
128 -5.536950 5 C py 98 5.458728 4 C px
132 5.255975 5 C py 101 -5.197791 4 C s
Vector 198 Occ=0.000000D+00 E= 1.605687D+00
MO Center= 6.9D-02, 6.1D-01, 6.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.731192 3 C s 126 -8.337608 5 C s
217 6.328786 8 C s 159 -5.299091 6 C s
14 -5.253707 1 C s 184 -4.592134 7 C s
215 -4.554478 8 C py 155 4.259840 6 C s
131 -4.070755 5 C px 214 3.911674 8 C px
Vector 199 Occ=0.000000D+00 E= 1.621079D+00
MO Center= -6.2D-01, 9.7D-01, -3.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 15.392717 3 C py 213 11.466781 8 C s
39 -10.575500 2 O s 215 9.004955 8 C py
72 -8.100593 3 C s 217 7.974648 8 C s
98 7.606337 4 C px 128 -6.827370 5 C py
10 6.562968 1 C s 43 -6.406179 2 O s
Vector 200 Occ=0.000000D+00 E= 1.640428D+00
MO Center= -7.3D-01, 5.7D-01, -4.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.378370 1 C s 126 -10.795595 5 C s
155 8.797107 6 C s 242 -7.351987 9 O s
214 -6.615041 8 C px 39 6.333128 2 O s
69 6.125889 3 C px 184 -5.539487 7 C s
216 -4.449375 8 C pz 72 4.345821 3 C s
Vector 201 Occ=0.000000D+00 E= 1.651913D+00
MO Center= -6.5D-01, 7.1D-01, -3.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.166690 1 C s 184 -12.600410 7 C s
159 -11.223759 6 C s 213 7.726850 8 C s
43 -7.053840 2 O s 217 6.430291 8 C s
242 5.958450 9 O s 214 5.737598 8 C px
101 5.687844 4 C s 103 -5.654928 4 C py
Vector 202 Occ=0.000000D+00 E= 1.665549D+00
MO Center= 4.5D-01, 8.4D-02, 4.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.760345 6 C s 102 -3.693854 4 C px
213 3.458453 8 C s 132 3.274803 5 C py
214 3.102689 8 C px 101 -2.749388 4 C s
186 -2.597585 7 C py 74 -2.527980 3 C py
267 -2.501640 10 S s 162 2.215990 6 C pz
Vector 203 Occ=0.000000D+00 E= 1.685035D+00
MO Center= -7.5D-02, -2.2D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.215713 1 C s 184 12.617222 7 C s
213 -9.972047 8 C s 159 8.422839 6 C s
14 7.125948 1 C s 267 -7.101721 10 S s
68 5.961480 3 C s 72 -4.692952 3 C s
74 -4.634485 3 C py 160 4.633649 6 C px
Vector 204 Occ=0.000000D+00 E= 1.691315D+00
MO Center= -1.7D-04, -5.1D-01, -9.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.651673 6 C s 213 17.732735 8 C s
184 -16.187454 7 C s 68 -10.898687 3 C s
97 8.442105 4 C s 217 7.825514 8 C s
267 -7.371961 10 S s 126 -7.304892 5 C s
159 -6.348518 6 C s 161 -5.687458 6 C py
Vector 205 Occ=0.000000D+00 E= 1.700501D+00
MO Center= -5.2D-01, 3.1D-01, -2.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.099870 3 C s 97 -7.152416 4 C s
126 6.995737 5 C s 184 6.889555 7 C s
155 -6.302270 6 C s 213 -4.922823 8 C s
72 4.168993 3 C s 10 3.714955 1 C s
43 -3.262760 2 O s 157 -2.924022 6 C py
Vector 206 Occ=0.000000D+00 E= 1.714012D+00
MO Center= -1.3D-01, 1.2D-01, -8.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.698544 4 C s 213 23.551937 8 C s
126 -15.117318 5 C s 184 -15.115349 7 C s
68 -12.971603 3 C s 155 12.258041 6 C s
10 10.675140 1 C s 274 9.585562 10 S s
161 9.387684 6 C py 214 9.162074 8 C px
Vector 207 Occ=0.000000D+00 E= 1.726585D+00
MO Center= -2.1D-01, 8.2D-01, -9.8D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.276548 7 C s 10 9.641766 1 C s
68 -6.601929 3 C s 159 -5.890228 6 C s
126 -5.439816 5 C s 6 -4.625224 1 C s
215 4.078506 8 C py 155 -3.933101 6 C s
97 3.874244 4 C s 102 3.460878 4 C px
Vector 208 Occ=0.000000D+00 E= 1.732189D+00
MO Center= -7.9D-01, 9.7D-01, -4.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 27.293927 3 C s 213 -21.953897 8 C s
97 -21.074100 4 C s 184 20.101833 7 C s
126 17.999499 5 C s 10 15.594315 1 C s
155 -14.835388 6 C s 72 13.150243 3 C s
217 -11.296348 8 C s 69 8.681871 3 C px
Vector 209 Occ=0.000000D+00 E= 1.790438D+00
MO Center= 3.6D-02, 7.7D-03, 3.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.212352 7 C s 217 -12.513777 8 C s
155 -12.125089 6 C s 97 -11.400064 4 C s
72 10.989542 3 C s 126 10.448124 5 C s
213 -9.791036 8 C s 159 9.234803 6 C s
68 9.142912 3 C s 215 6.215997 8 C py
Vector 210 Occ=0.000000D+00 E= 1.798291D+00
MO Center= -1.9D+00, 1.6D+00, -1.1D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.413116 1 C s 6 -11.008249 1 C s
97 -10.235348 4 C s 27 -7.375767 1 C dyy
69 6.590670 3 C px 43 -6.443579 2 O s
29 -6.312559 1 C dzz 24 -5.358726 1 C dxx
68 5.327662 3 C s 98 5.235890 4 C px
Vector 211 Occ=0.000000D+00 E= 1.843343D+00
MO Center= -1.1D+00, 5.9D-01, -6.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.679165 3 C s 213 -15.042165 8 C s
70 -9.337605 3 C py 72 9.060254 3 C s
97 -9.045274 4 C s 155 -8.707245 6 C s
215 -8.713277 8 C py 126 8.216832 5 C s
184 7.962755 7 C s 242 -7.479376 9 O s
Vector 212 Occ=0.000000D+00 E= 1.859694D+00
MO Center= 7.5D-01, -4.3D-01, 4.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.483149 3 C s 126 4.051961 5 C s
213 -3.883756 8 C s 217 -3.762577 8 C s
186 3.525265 7 C py 190 3.236947 7 C py
350 3.026276 16 H s 131 2.892643 5 C px
351 2.829972 16 H s 188 -2.520321 7 C s
Vector 213 Occ=0.000000D+00 E= 1.902047D+00
MO Center= 1.3D+00, -1.2D+00, 7.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.096213 3 C s 217 -9.343564 8 C s
188 -5.370635 7 C s 160 -4.206839 6 C px
213 -3.949286 8 C s 159 3.521144 6 C s
219 -3.247745 8 C py 128 3.229382 5 C py
215 -3.164131 8 C py 74 -3.106287 3 C py
Vector 214 Occ=0.000000D+00 E= 1.940456D+00
MO Center= 6.2D-01, -1.3D+00, 3.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.975935 7 C s 155 -6.909721 6 C s
97 -5.786533 4 C s 68 5.228036 3 C s
213 -5.145866 8 C s 156 4.709988 6 C px
185 4.399490 7 C px 214 -3.708679 8 C px
126 3.573006 5 C s 242 -3.467804 9 O s
Vector 215 Occ=0.000000D+00 E= 1.964805D+00
MO Center= 4.9D-01, -9.9D-01, 2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -3.342806 10 S s 97 3.099362 4 C s
217 2.618672 8 C s 159 -2.315442 6 C s
160 2.272662 6 C px 161 -2.194938 6 C py
68 -2.039605 3 C s 200 2.029360 7 C dxz
281 1.730496 10 S px 184 -1.718994 7 C s
Vector 216 Occ=0.000000D+00 E= 1.983408D+00
MO Center= -1.1D+00, 1.0D-01, -7.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.036400 10 S s 10 -1.764016 1 C s
97 -1.631774 4 C s 231 -1.522189 8 C dyz
14 -1.508299 1 C s 68 1.361278 3 C s
198 -1.238875 7 C dxx 126 1.216306 5 C s
39 1.204717 2 O s 159 -1.119814 6 C s
Vector 217 Occ=0.000000D+00 E= 2.038134D+00
MO Center= 9.7D-01, -8.2D-01, 6.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.167095 8 C s 184 -6.373968 7 C s
70 5.427037 3 C py 126 5.277010 5 C s
157 -5.093149 6 C py 215 4.584092 8 C py
217 4.531746 8 C s 72 -4.325959 3 C s
185 -4.178336 7 C px 128 -3.887997 5 C py
Vector 218 Occ=0.000000D+00 E= 2.067887D+00
MO Center= 3.2D-01, -1.1D-01, 2.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.575592 6 C s 274 -4.225139 10 S s
155 3.864990 6 C s 217 -3.724539 8 C s
72 3.683713 3 C s 184 -3.680897 7 C s
126 -3.326384 5 C s 157 2.977047 6 C py
340 2.719542 15 H s 142 -2.637957 5 C dxz
Vector 219 Occ=0.000000D+00 E= 2.077271D+00
MO Center= 5.8D-02, -4.9D-04, -4.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.076680 7 C s 159 5.669435 6 C s
155 4.769869 6 C s 274 -4.053077 10 S s
68 -3.942097 3 C s 213 3.839688 8 C s
156 -2.685850 6 C px 340 2.688511 15 H s
186 -2.605956 7 C py 74 -2.492534 3 C py
Vector 220 Occ=0.000000D+00 E= 2.095348D+00
MO Center= 5.7D-01, 1.3D-01, 3.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.320910 6 C dxy 155 6.106422 6 C s
217 -5.319810 8 C s 184 -4.941139 7 C s
72 4.575048 3 C s 173 3.987856 6 C dyz
126 -3.876819 5 C s 141 3.853404 5 C dxy
159 3.868516 6 C s 340 -3.597952 15 H s
Vector 221 Occ=0.000000D+00 E= 2.125828D+00
MO Center= -2.4D-02, 4.1D-02, -3.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 5.982763 6 C dxy 213 -5.340203 8 C s
340 -4.768058 15 H s 70 -4.634348 3 C py
141 3.714051 5 C dxy 173 3.569005 6 C dyz
350 -3.564734 16 H s 199 3.436161 7 C dxy
217 -3.312135 8 C s 155 3.205364 6 C s
Vector 222 Occ=0.000000D+00 E= 2.140015D+00
MO Center= 7.7D-01, 9.6D-01, 5.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -12.326653 5 C s 97 11.392433 4 C s
68 -7.741960 3 C s 155 6.096307 6 C s
99 -5.478130 4 C py 143 -5.012203 5 C dyy
127 4.647296 5 C px 113 4.489424 4 C dxz
213 4.365750 8 C s 184 -3.904521 7 C s
Vector 223 Occ=0.000000D+00 E= 2.193658D+00
MO Center= -1.5D+00, 1.3D+00, -8.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.991497 4 C s 126 -1.777408 5 C s
26 -1.379095 1 C dxz 68 -1.339159 3 C s
217 -1.197772 8 C s 113 1.117822 4 C dxz
170 1.028723 6 C dxy 24 1.018439 1 C dxx
55 -0.929644 2 O dxz 231 0.914758 8 C dyz
Vector 224 Occ=0.000000D+00 E= 2.251974D+00
MO Center= -6.5D-01, 3.5D-01, -4.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.055984 3 C s 97 8.849470 4 C s
184 -8.813401 7 C s 217 -8.693072 8 C s
126 -7.955471 5 C s 155 7.395556 6 C s
214 6.010027 8 C px 188 -5.660305 7 C s
70 5.143124 3 C py 43 -5.034406 2 O s
Vector 225 Occ=0.000000D+00 E= 2.298204D+00
MO Center= 1.6D+00, -1.2D+00, 8.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -5.341865 15 H s 122 5.281771 5 C s
140 4.716494 5 C dxx 142 4.603993 5 C dxz
172 -4.093775 6 C dyy 114 -3.996720 4 C dyy
159 3.924165 6 C s 93 -3.538876 4 C s
169 -3.302904 6 C dxx 330 3.240552 14 H s
Vector 226 Occ=0.000000D+00 E= 2.352769D+00
MO Center= 8.6D-01, -6.0D-01, 4.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.024638 15 H s 114 3.479878 4 C dyy
140 -3.185875 5 C dxx 330 -3.092714 14 H s
142 -3.028953 5 C dxz 126 2.950563 5 C s
39 -2.811299 2 O s 122 -2.789543 5 C s
97 -2.521119 4 C s 10 2.216943 1 C s
Vector 227 Occ=0.000000D+00 E= 2.374605D+00
MO Center= 6.4D-01, -5.9D-01, 3.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.483355 3 C s 39 4.177250 2 O s
217 -3.761881 8 C s 201 -3.497694 7 C dyy
350 3.026365 16 H s 180 -3.005888 7 C s
227 2.657863 8 C dxx 188 -2.316649 7 C s
155 -2.183658 6 C s 229 2.047385 8 C dxz
Vector 228 Occ=0.000000D+00 E= 2.386148D+00
MO Center= -1.3D+00, 4.2D-01, -7.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.092501 3 C s 39 2.803523 2 O s
86 2.248600 3 C dyz 229 2.214339 8 C dxz
217 -2.130034 8 C s 232 1.687722 8 C dzz
188 -1.511615 7 C s 330 -1.485154 14 H s
114 1.462116 4 C dyy 231 1.445603 8 C dyz
Vector 229 Occ=0.000000D+00 E= 2.390425D+00
MO Center= 1.8D+00, -1.5D+00, 9.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -2.659325 6 C s 10 2.592470 1 C s
39 -2.527849 2 O s 97 2.539930 4 C s
155 -2.360509 6 C s 126 -2.323213 5 C s
114 -2.278201 4 C dyy 330 2.159753 14 H s
128 -1.986167 5 C py 93 -1.786678 4 C s
Vector 230 Occ=0.000000D+00 E= 2.397537D+00
MO Center= 9.4D-02, 3.1D-01, 4.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 6.173260 4 C dyy 330 -6.161214 14 H s
72 5.812801 3 C s 340 4.301205 15 H s
93 3.701431 4 C s 142 -3.277972 5 C dxz
213 3.093212 8 C s 101 3.005178 4 C s
140 -2.911837 5 C dxx 184 -2.842203 7 C s
Vector 231 Occ=0.000000D+00 E= 2.466179D+00
MO Center= 2.1D+00, -1.9D+00, 1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.470604 7 C s 213 -5.629076 8 C s
156 4.434195 6 C px 159 -3.975823 6 C s
217 3.387337 8 C s 158 3.345567 6 C pz
70 -3.171408 3 C py 155 -2.993095 6 C s
128 2.837093 5 C py 72 -2.689284 3 C s
Vector 232 Occ=0.000000D+00 E= 2.511708D+00
MO Center= 2.1D+00, -1.8D+00, 1.2D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.938827 5 C s 184 -4.054931 7 C s
97 -2.618112 4 C s 213 2.579785 8 C s
157 -2.103627 6 C py 293 -1.629603 10 S dxx
122 -1.545783 5 C s 281 1.437393 10 S px
214 1.400211 8 C px 140 -1.368110 5 C dxx
Vector 233 Occ=0.000000D+00 E= 2.531785D+00
MO Center= -2.3D-01, 5.1D-01, -1.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.658229 2 O s 159 5.109869 6 C s
230 3.269405 8 C dyy 85 -3.157241 3 C dyy
350 -3.160820 16 H s 201 2.958445 7 C dyy
122 -2.892932 5 C s 93 2.816391 4 C s
103 2.741729 4 C py 83 -2.604340 3 C dxy
Vector 234 Occ=0.000000D+00 E= 2.583865D+00
MO Center= -6.2D-01, 2.0D-02, -3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.539844 3 C dxy 39 4.412716 2 O s
159 3.467632 6 C s 86 2.924185 3 C dyz
157 -2.862841 6 C py 217 -2.876340 8 C s
229 2.834446 8 C dxz 230 -2.763028 8 C dyy
201 -2.718778 7 C dyy 200 2.584768 7 C dxz
Vector 235 Occ=0.000000D+00 E= 2.686902D+00
MO Center= -2.3D-01, 3.7D-01, -1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.000619 2 O s 70 -3.247145 3 C py
72 3.061223 3 C s 41 -2.907581 2 O py
64 -2.772689 3 C s 155 2.786273 6 C s
350 -2.734142 16 H s 242 -2.604342 9 O s
82 -2.487917 3 C dxx 84 -2.379038 3 C dxz
Vector 236 Occ=0.000000D+00 E= 2.727048D+00
MO Center= -1.0D+00, 6.6D-01, -6.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.374013 6 C s 97 5.329971 4 C s
126 -4.706015 5 C s 83 -4.329805 3 C dxy
184 -4.246505 7 C s 330 4.217024 14 H s
68 -3.847948 3 C s 114 -3.763169 4 C dyy
340 -3.745018 15 H s 213 3.580608 8 C s
Vector 237 Occ=0.000000D+00 E= 2.742419D+00
MO Center= -1.5D+00, 1.3D+00, -8.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.988806 3 C s 97 -5.429378 4 C s
68 4.784632 3 C s 330 -4.506687 14 H s
83 4.426563 3 C dxy 114 4.364905 4 C dyy
213 -4.056090 8 C s 184 3.945677 7 C s
340 3.747788 15 H s 155 -3.574670 6 C s
Vector 238 Occ=0.000000D+00 E= 2.792770D+00
MO Center= 5.4D-01, -6.8D-01, 5.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.565907 10 S s 267 2.404386 10 S s
161 2.266391 6 C py 160 -2.041705 6 C px
126 1.941128 5 C s 360 -1.793237 17 H s
184 -1.703674 7 C s 242 1.698776 9 O s
73 -1.424196 3 C px 157 -1.408956 6 C py
Vector 239 Occ=0.000000D+00 E= 2.807962D+00
MO Center= 5.7D-01, -1.2D+00, 7.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.558853 3 C s 126 -3.531075 5 C s
360 2.771321 17 H s 267 -2.631701 10 S s
184 2.454858 7 C s 157 2.303520 6 C py
217 -2.239495 8 C s 97 2.199690 4 C s
156 2.201213 6 C px 185 1.795746 7 C px
Vector 240 Occ=0.000000D+00 E= 2.822425D+00
MO Center= -9.3D-01, -6.2D-01, -4.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.800263 9 O s 214 4.136826 8 C px
274 -3.564414 10 S s 217 3.236947 8 C s
330 -2.836864 14 H s 114 2.636414 4 C dyy
83 2.599667 3 C dxy 161 -2.602064 6 C py
160 2.545611 6 C px 244 2.533809 9 O py
Vector 241 Occ=0.000000D+00 E= 2.846676D+00
MO Center= -1.5D+00, 1.2D-02, -9.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.335690 9 O s 68 -7.610132 3 C s
228 -5.958652 8 C dxy 214 5.920618 8 C px
83 -5.438236 3 C dxy 184 -4.650685 7 C s
243 4.606824 9 O px 39 -4.415744 2 O s
159 -4.314470 6 C s 97 4.158413 4 C s
Vector 242 Occ=0.000000D+00 E= 2.988245D+00
MO Center= 8.0D-01, 3.8D-01, 5.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.622704 10 S s 157 -1.299503 6 C py
360 -1.222543 17 H s 14 -1.204358 1 C s
156 -1.191708 6 C px 161 1.167556 6 C py
96 1.044157 4 C pz 128 -1.028271 5 C py
154 -0.978378 6 C pz 185 -0.978562 7 C px
Vector 243 Occ=0.000000D+00 E= 3.009747D+00
MO Center= 8.0D-01, 2.6D-01, 5.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.240118 5 C pz 340 -1.199881 15 H s
274 -1.062072 10 S s 155 0.948261 6 C s
300 -0.917663 11 H s 126 -0.867707 5 C s
121 -0.822547 5 C pz 140 0.759933 5 C dxx
170 0.761605 6 C dxy 39 -0.721728 2 O s
Vector 244 Occ=0.000000D+00 E= 3.022004D+00
MO Center= -1.6D+00, 2.0D+00, -9.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.836456 3 C s 217 -5.147086 8 C s
300 -5.155865 11 H s 188 -3.275575 7 C s
274 3.152830 10 S s 12 3.098915 1 C py
6 2.842162 1 C s 69 -2.844860 3 C px
97 2.584504 4 C s 130 -2.456619 5 C s
Vector 245 Occ=0.000000D+00 E= 3.039653D+00
MO Center= -4.2D-01, 1.9D-01, -2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.726408 3 C s 68 1.140571 3 C s
67 1.090934 3 C pz 300 -1.037184 11 H s
183 -0.929947 7 C pz 217 -0.895151 8 C s
14 -0.813602 1 C s 160 -0.815657 6 C px
340 -0.766706 15 H s 73 -0.750415 3 C px
Vector 246 Occ=0.000000D+00 E= 3.062636D+00
MO Center= -4.9D-01, -6.4D-02, -3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.264167 8 C pz 274 1.174779 10 S s
213 -1.043580 8 C s 340 -1.017920 15 H s
330 -0.990235 14 H s 99 0.941217 4 C py
216 -0.939422 8 C pz 68 0.872704 3 C s
208 -0.875706 8 C pz 210 -0.872419 8 C px
Vector 247 Occ=0.000000D+00 E= 3.073709D+00
MO Center= -4.0D-01, 1.6D+00, -1.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 4.647603 14 H s 97 4.374014 4 C s
72 4.177792 3 C s 43 -3.771892 2 O s
70 3.687260 3 C py 99 -3.661965 4 C py
300 -3.413833 11 H s 69 -2.951706 3 C px
39 -2.928470 2 O s 213 2.910929 8 C s
Vector 248 Occ=0.000000D+00 E= 3.159624D+00
MO Center= -1.9D-01, 2.4D-01, -8.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.271134 8 C s 72 5.047704 3 C s
184 4.964528 7 C s 159 4.503001 6 C s
68 2.796337 3 C s 186 2.755258 7 C py
350 2.686375 16 H s 213 -2.502339 8 C s
340 -2.506132 15 H s 188 -2.489674 7 C s
Vector 249 Occ=0.000000D+00 E= 3.177936D+00
MO Center= 9.0D-02, -1.1D-01, 4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.089029 7 C s 186 5.008911 7 C py
213 -4.991280 8 C s 68 4.355267 3 C s
214 -4.112496 8 C px 155 -3.883954 6 C s
39 3.792954 2 O s 350 3.731071 16 H s
72 2.784089 3 C s 216 -2.718469 8 C pz
Vector 250 Occ=0.000000D+00 E= 3.218459D+00
MO Center= -1.1D+00, 1.0D+00, -6.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.430940 3 C s 97 -5.830953 4 C s
39 4.090669 2 O s 99 4.081850 4 C py
10 4.036098 1 C s 217 -3.820892 8 C s
72 3.489582 3 C s 159 3.178856 6 C s
126 3.047779 5 C s 330 -2.876272 14 H s
Vector 251 Occ=0.000000D+00 E= 3.239293D+00
MO Center= -5.5D-01, 7.7D-01, -2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.868227 3 C s 39 4.563145 2 O s
72 4.431481 3 C s 97 -4.280150 4 C s
217 -3.555098 8 C s 43 -3.075383 2 O s
10 2.535033 1 C s 126 2.437179 5 C s
99 2.348603 4 C py 188 -2.161070 7 C s
Vector 252 Occ=0.000000D+00 E= 3.281170D+00
MO Center= -6.5D-01, 6.8D-01, -4.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.287339 2 O s 184 3.031681 7 C s
320 2.786970 13 H s 10 -2.676631 1 C s
213 -1.724900 8 C s 155 -1.639644 6 C s
72 -1.382695 3 C s 186 1.372410 7 C py
14 1.239303 1 C s 300 1.203388 11 H s
Vector 253 Occ=0.000000D+00 E= 3.288038D+00
MO Center= -6.8D-01, 6.4D-01, -3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.299620 2 O s 10 -3.620271 1 C s
310 3.145760 12 H s 320 2.767071 13 H s
72 -2.749771 3 C s 242 2.292085 9 O s
246 -1.555852 9 O s 6 -1.524455 1 C s
14 1.512453 1 C s 274 1.432573 10 S s
Vector 254 Occ=0.000000D+00 E= 3.292104D+00
MO Center= -7.2D-02, 4.1D-01, 2.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.486542 9 O s 72 -2.086676 3 C s
184 -2.000301 7 C s 217 1.769609 8 C s
126 -1.570491 5 C s 213 1.577646 8 C s
97 1.404510 4 C s 155 1.383322 6 C s
310 1.219044 12 H s 188 1.052604 7 C s
Vector 255 Occ=0.000000D+00 E= 3.305036D+00
MO Center= -2.0D+00, 1.4D+00, -1.3D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.077848 7 C s 213 -3.528455 8 C s
126 2.994497 5 C s 155 -2.772561 6 C s
242 -2.707777 9 O s 97 -2.610352 4 C s
72 2.335995 3 C s 186 2.068639 7 C py
320 -1.593150 13 H s 214 -1.562100 8 C px
Vector 256 Occ=0.000000D+00 E= 3.312293D+00
MO Center= -1.3D+00, 1.1D+00, -6.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.438187 7 C s 242 -3.551651 9 O s
213 -3.475546 8 C s 126 3.046489 5 C s
155 -2.792507 6 C s 97 -2.486889 4 C s
186 2.151177 7 C py 72 2.076887 3 C s
274 -1.990794 10 S s 214 -1.884419 8 C px
Vector 257 Occ=0.000000D+00 E= 3.367688D+00
MO Center= -1.3D-01, 2.5D-01, -5.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.889657 5 C s 97 -6.822252 4 C s
184 4.645549 7 C s 68 4.360678 3 C s
99 3.788459 4 C py 72 3.224008 3 C s
127 -3.098992 5 C px 330 -2.675034 14 H s
122 -2.606657 5 C s 93 2.378344 4 C s
Vector 258 Occ=0.000000D+00 E= 3.417356D+00
MO Center= -9.5D-01, 4.8D-01, -5.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.236944 9 O s 213 2.763384 8 C s
155 -2.518383 6 C s 310 -2.439290 12 H s
320 -2.424406 13 H s 340 2.154171 15 H s
39 -1.974468 2 O s 6 1.904380 1 C s
14 -1.805053 1 C s 72 1.712839 3 C s
Vector 259 Occ=0.000000D+00 E= 3.447110D+00
MO Center= -4.9D-01, 6.2D-01, -2.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.495765 8 C s 126 -2.102909 5 C s
242 1.831726 9 O s 184 -1.709801 7 C s
159 -1.501706 6 C s 155 1.338566 6 C s
274 1.279771 10 S s 186 -1.058358 7 C py
216 0.915033 8 C pz 320 -0.899060 13 H s
Vector 260 Occ=0.000000D+00 E= 3.457984D+00
MO Center= -3.2D-02, 3.2D-01, 2.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.277926 9 O s 155 4.847748 6 C s
184 -3.863525 7 C s 213 3.387716 8 C s
186 -3.053046 7 C py 214 2.092788 8 C px
39 2.014803 2 O s 68 -1.760859 3 C s
157 1.709190 6 C py 97 -1.607155 4 C s
Vector 261 Occ=0.000000D+00 E= 3.473222D+00
MO Center= 3.7D-01, 3.1D-01, 2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.666198 6 C s 217 -4.518250 8 C s
155 -4.218857 6 C s 72 4.079774 3 C s
126 3.953141 5 C s 213 -2.924783 8 C s
74 -2.675814 3 C py 68 2.528960 3 C s
330 -2.278779 14 H s 188 -2.219796 7 C s
Vector 262 Occ=0.000000D+00 E= 3.484933D+00
MO Center= -1.2D-01, 5.9D-01, -4.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.646674 3 C s 217 -6.490740 8 C s
97 -5.888238 4 C s 159 5.229243 6 C s
155 -3.463185 6 C s 188 -3.223094 7 C s
74 -3.129659 3 C py 340 2.430785 15 H s
184 2.054054 7 C s 93 1.844865 4 C s
Vector 263 Occ=0.000000D+00 E= 3.491742D+00
MO Center= 6.2D-03, -1.4D-01, 2.8D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.434748 3 C s 217 -2.421818 8 C s
155 -2.139164 6 C s 159 1.581565 6 C s
188 -1.258118 7 C s 242 -1.043172 9 O s
196 1.002813 7 C dyz 202 -0.893938 7 C dyz
68 0.837968 3 C s 185 0.830682 7 C px
Vector 264 Occ=0.000000D+00 E= 3.498657D+00
MO Center= -3.4D-01, 6.7D-02, -1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.056293 6 C s 68 7.351362 3 C s
242 -6.373076 9 O s 97 -4.850603 4 C s
184 3.393673 7 C s 10 2.516898 1 C s
69 2.277929 3 C px 213 2.270727 8 C s
98 2.226785 4 C px 127 -2.127854 5 C px
Vector 265 Occ=0.000000D+00 E= 3.519144D+00
MO Center= -3.4D-01, 4.6D-01, -1.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.698184 4 C s 184 -3.520242 7 C s
242 3.414320 9 O s 213 2.735675 8 C s
10 -2.345834 1 C s 246 -1.854028 9 O s
69 -1.534183 3 C px 155 -1.445192 6 C s
171 -1.263370 6 C dxz 199 -1.183568 7 C dxy
Vector 266 Occ=0.000000D+00 E= 3.547134D+00
MO Center= 2.4D-02, 7.7D-01, 6.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.972441 4 C s 213 -3.203671 8 C s
159 2.557094 6 C s 350 2.479968 16 H s
215 -2.226970 8 C py 217 -2.208523 8 C s
39 -2.119893 2 O s 99 -2.044359 4 C py
127 2.036291 5 C px 186 1.953550 7 C py
Vector 267 Occ=0.000000D+00 E= 3.552123D+00
MO Center= 5.1D-02, 1.4D-01, 4.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.235108 7 C s 242 -1.644302 9 O s
97 -1.517155 4 C s 214 -1.320754 8 C px
213 -1.161086 8 C s 69 1.069741 3 C px
156 0.840725 6 C px 39 0.816424 2 O s
68 0.676013 3 C s 126 0.676547 5 C s
Vector 268 Occ=0.000000D+00 E= 3.569157D+00
MO Center= -4.5D-01, 7.7D-01, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.213637 7 C s 97 4.768987 4 C s
213 3.702764 8 C s 155 3.651805 6 C s
68 -3.476292 3 C s 242 3.482957 9 O s
214 2.792448 8 C px 186 -2.432448 7 C py
126 -2.017316 5 C s 69 -1.776831 3 C px
Vector 269 Occ=0.000000D+00 E= 3.571134D+00
MO Center= -1.8D-01, 1.7D-01, -8.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.615131 7 C s 242 -6.359835 9 O s
213 -5.901568 8 C s 97 -5.414292 4 C s
214 -5.276844 8 C px 186 5.246345 7 C py
155 -4.862260 6 C s 68 3.523548 3 C s
216 -3.523686 8 C pz 159 -2.776761 6 C s
Vector 270 Occ=0.000000D+00 E= 3.579186D+00
MO Center= -2.3D-01, 2.8D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.901715 4 C s 71 -1.001110 3 C pz
225 -0.911487 8 C dyz 72 0.903344 3 C s
231 0.896688 8 C dyz 80 0.881629 3 C dyz
184 -0.880451 7 C s 98 -0.692605 4 C px
202 -0.638812 7 C dyz 10 -0.621708 1 C s
Vector 271 Occ=0.000000D+00 E= 3.622241D+00
MO Center= 1.6D-01, 7.7D-03, 1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.394860 5 C s 97 -4.463030 4 C s
213 -3.725968 8 C s 39 3.648070 2 O s
155 -2.797111 6 C s 70 -2.428502 3 C py
214 -2.435303 8 C px 159 -2.238863 6 C s
242 -2.164287 9 O s 122 -1.906188 5 C s
Vector 272 Occ=0.000000D+00 E= 3.638955D+00
MO Center= -1.5D+00, 1.3D+00, -8.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.830109 8 C s 126 -8.111735 5 C s
39 -8.002662 2 O s 155 6.574526 6 C s
184 -6.470005 7 C s 68 -6.305950 3 C s
97 5.948547 4 C s 242 5.769129 9 O s
99 -4.534819 4 C py 70 4.337292 3 C py
Vector 273 Occ=0.000000D+00 E= 3.684306D+00
MO Center= -1.1D+00, 6.4D-01, -6.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.239436 8 C s 126 -5.218705 5 C s
39 4.386164 2 O s 155 4.227536 6 C s
68 -3.694081 3 C s 184 -3.262284 7 C s
159 2.998604 6 C s 350 -2.959730 16 H s
97 2.621071 4 C s 217 -2.530713 8 C s
Vector 274 Occ=0.000000D+00 E= 3.691637D+00
MO Center= -2.1D+00, 1.5D+00, -1.2D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.566711 8 C s 310 -3.388373 12 H s
9 2.618051 1 C pz 320 2.528625 13 H s
70 2.175934 3 C py 126 -2.012163 5 C s
13 1.868537 1 C pz 28 -1.855439 1 C dyz
7 -1.800396 1 C px 184 -1.743147 7 C s
Vector 275 Occ=0.000000D+00 E= 3.699033D+00
MO Center= -2.2D-01, 1.8D-01, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.014332 6 C s 70 -4.728404 3 C py
39 3.702015 2 O s 217 -3.480873 8 C s
74 -3.237066 3 C py 43 3.166962 2 O s
157 2.896406 6 C py 242 -2.599360 9 O s
99 2.425120 4 C py 228 -2.413089 8 C dxy
Vector 276 Occ=0.000000D+00 E= 3.712302D+00
MO Center= 2.6D-01, 1.9D-01, 2.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.642863 6 C s 39 1.351521 2 O s
126 1.197084 5 C s 97 -1.115518 4 C s
115 -0.929369 4 C dyz 101 -0.840471 4 C s
232 -0.823948 8 C dzz 69 0.817843 3 C px
310 0.790989 12 H s 229 -0.756206 8 C dxz
Vector 277 Occ=0.000000D+00 E= 3.719725D+00
MO Center= 1.4D-01, 1.6D-01, 1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.015444 8 C dxy 231 -0.893938 8 C dyz
138 0.871322 5 C dyz 225 0.874674 8 C dyz
68 0.818357 3 C s 144 -0.810494 5 C dyz
222 -0.667242 8 C dxy 97 -0.661103 4 C s
83 0.643615 3 C dxy 86 -0.600742 3 C dyz
Vector 278 Occ=0.000000D+00 E= 3.740743D+00
MO Center= 4.7D-02, 3.9D-01, 7.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.192361 4 C s 68 14.500395 3 C s
126 10.857102 5 C s 155 -9.507435 6 C s
184 7.616585 7 C s 99 5.609695 4 C py
213 -5.623243 8 C s 69 5.122450 3 C px
214 -4.613150 8 C px 127 -4.205511 5 C px
Vector 279 Occ=0.000000D+00 E= 3.762153D+00
MO Center= 2.3D-01, 1.1D-01, 1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.285075 3 C s 97 -4.364451 4 C s
213 -3.585731 8 C s 126 2.859209 5 C s
155 -2.726724 6 C s 184 2.585678 7 C s
186 2.037314 7 C py 10 1.444298 1 C s
157 -1.415311 6 C py 98 1.398971 4 C px
Vector 280 Occ=0.000000D+00 E= 3.767142D+00
MO Center= -9.6D-02, 3.1D-01, -2.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.876397 3 C s 155 3.724239 6 C s
184 -3.611621 7 C s 68 2.959519 3 C s
217 -2.817802 8 C s 10 2.227048 1 C s
330 -1.878697 14 H s 126 -1.858999 5 C s
160 -1.840613 6 C px 188 -1.780474 7 C s
Vector 281 Occ=0.000000D+00 E= 3.775409D+00
MO Center= -4.6D-02, 3.7D-01, 1.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.982082 6 C s 126 6.861064 5 C s
157 -2.735716 6 C py 97 -2.566047 4 C s
72 -2.475911 3 C s 159 -2.459544 6 C s
217 2.445073 8 C s 127 -2.170428 5 C px
128 -2.122400 5 C py 184 2.042322 7 C s
Vector 282 Occ=0.000000D+00 E= 3.781574D+00
MO Center= -4.3D-02, 4.0D-01, 1.3D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -12.193455 6 C s 126 11.552304 5 C s
184 7.005585 7 C s 97 -6.618650 4 C s
68 6.534277 3 C s 213 -5.661927 8 C s
157 -4.203796 6 C py 72 -4.077478 3 C s
99 4.092314 4 C py 186 3.826207 7 C py
Vector 283 Occ=0.000000D+00 E= 3.825937D+00
MO Center= -7.6D-02, 5.2D-01, -6.4D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.203933 8 C s 68 -4.927810 3 C s
184 -4.644399 7 C s 340 -4.154690 15 H s
217 -3.996586 8 C s 330 3.843937 14 H s
39 -3.357159 2 O s 155 2.864775 6 C s
10 2.842636 1 C s 70 2.682119 3 C py
Vector 284 Occ=0.000000D+00 E= 3.850806D+00
MO Center= -1.3D+00, 9.8D-01, -7.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.005151 2 O s 72 5.885765 3 C s
155 -5.665296 6 C s 213 -5.624388 8 C s
68 5.575574 3 C s 184 5.545337 7 C s
126 5.492323 5 C s 97 -4.722336 4 C s
70 -4.312748 3 C py 242 -4.165782 9 O s
Vector 285 Occ=0.000000D+00 E= 3.860822D+00
MO Center= -1.1D-01, 2.8D-01, -1.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.858551 3 C s 213 -5.884574 8 C s
155 -5.030232 6 C s 126 4.990815 5 C s
184 4.800173 7 C s 97 -4.171241 4 C s
72 3.554266 3 C s 39 3.021267 2 O s
214 -2.900302 8 C px 70 -2.653881 3 C py
Vector 286 Occ=0.000000D+00 E= 3.893997D+00
MO Center= 9.4D-02, -2.6D-01, 3.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.792233 8 C s 126 -5.542672 5 C s
68 -5.208099 3 C s 70 4.912620 3 C py
97 4.735975 4 C s 155 4.655844 6 C s
217 4.054840 8 C s 184 -3.912526 7 C s
274 -3.348602 10 S s 39 -3.249577 2 O s
Vector 287 Occ=0.000000D+00 E= 3.901251D+00
MO Center= 1.3D+00, -2.2D+00, 1.6D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.595505 8 C s 159 6.423959 6 C s
217 -4.800300 8 C s 184 4.592149 7 C s
68 4.197882 3 C s 97 -3.937435 4 C s
155 -3.326189 6 C s 126 3.145503 5 C s
101 -2.840712 4 C s 74 -2.423886 3 C py
Vector 288 Occ=0.000000D+00 E= 3.917850D+00
MO Center= 3.9D-01, -2.1D-01, 4.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.681165 10 S s 126 -2.306302 5 C s
160 -1.884415 6 C px 157 1.730956 6 C py
274 1.691774 10 S s 161 1.654171 6 C py
159 -1.622757 6 C s 266 1.521991 10 S s
231 1.227582 8 C dyz 162 -1.132721 6 C pz
Vector 289 Occ=0.000000D+00 E= 3.927819D+00
MO Center= 3.6D-01, -4.6D-01, 4.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.628105 10 S s 68 3.121032 3 C s
266 2.363155 10 S s 184 2.065209 7 C s
159 -1.910212 6 C s 213 -1.896840 8 C s
14 -1.531866 1 C s 160 -1.433326 6 C px
228 1.401414 8 C dxy 157 1.360230 6 C py
Vector 290 Occ=0.000000D+00 E= 3.954251D+00
MO Center= 5.5D-01, -3.8D-01, 4.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.802373 8 C s 217 3.629965 8 C s
184 -3.418204 7 C s 14 -2.728534 1 C s
155 2.563802 6 C s 122 2.542648 5 C s
143 2.483655 5 C dyy 98 -2.327352 4 C px
274 -2.331836 10 S s 156 -2.259680 6 C px
Vector 291 Occ=0.000000D+00 E= 3.966408D+00
MO Center= -2.7D+00, 1.8D+00, -1.5D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.238176 8 C s 159 -1.005761 6 C s
161 -0.772507 6 C py 199 -0.753646 7 C dxy
274 -0.729486 10 S s 185 -0.679533 7 C px
160 0.670950 6 C px 305 -0.643349 11 H pz
103 -0.625273 4 C py 314 0.594616 12 H py
Vector 292 Occ=0.000000D+00 E= 3.977326D+00
MO Center= -2.4D-01, 4.2D-01, 1.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.962362 3 C s 213 -9.088247 8 C s
155 -6.885607 6 C s 184 6.788941 7 C s
97 -6.743576 4 C s 126 6.149552 5 C s
70 -4.773775 3 C py 214 -4.319830 8 C px
242 -3.814883 9 O s 186 3.657524 7 C py
Vector 293 Occ=0.000000D+00 E= 3.989859D+00
MO Center= -4.4D-01, -2.4D-01, -8.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 3.730845 8 C py 126 3.449893 5 C s
184 3.297842 7 C s 10 3.095270 1 C s
155 -2.991903 6 C s 70 2.770741 3 C py
97 -2.298808 4 C s 14 1.999627 1 C s
185 -1.982771 7 C px 274 -1.757221 10 S s
Vector 294 Occ=0.000000D+00 E= 4.027533D+00
MO Center= 9.9D-02, -4.6D-01, 4.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.673590 5 C s 155 -3.902130 6 C s
97 -3.144965 4 C s 242 3.041369 9 O s
127 -2.229589 5 C px 266 2.058442 10 S s
170 1.992248 6 C dxy 68 1.939487 3 C s
172 1.805748 6 C dyy 267 1.800956 10 S s
Vector 295 Occ=0.000000D+00 E= 4.088002D+00
MO Center= -2.7D+00, 1.5D+00, -1.5D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.070061 10 S s 217 -0.960619 8 C s
160 -0.787925 6 C px 323 0.775082 13 H px
326 -0.656832 13 H px 161 0.638804 6 C py
318 0.635271 12 H pz 68 -0.625114 3 C s
315 -0.600535 12 H pz 267 0.591788 10 S s
Vector 296 Occ=0.000000D+00 E= 4.100487D+00
MO Center= -4.5D-01, 7.7D-01, -2.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.251229 3 C s 155 5.963675 6 C s
68 -5.401310 3 C s 213 5.336401 8 C s
217 -4.886656 8 C s 184 -4.675610 7 C s
101 3.628022 4 C s 126 -3.610604 5 C s
188 -3.440490 7 C s 97 3.376360 4 C s
Vector 297 Occ=0.000000D+00 E= 4.120394D+00
MO Center= 5.4D-01, 9.3D-01, 3.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -9.312599 8 C s 68 9.123493 3 C s
155 -8.729377 6 C s 184 7.603946 7 C s
126 6.626643 5 C s 97 -5.887685 4 C s
70 -3.923569 3 C py 72 3.557541 3 C s
215 -3.277859 8 C py 83 -3.141614 3 C dxy
Vector 298 Occ=0.000000D+00 E= 4.126792D+00
MO Center= 4.5D-01, 9.2D-01, 3.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.684760 3 C s 155 -8.471367 6 C s
213 -8.288664 8 C s 184 7.319623 7 C s
126 6.333926 5 C s 97 -5.832718 4 C s
70 -3.402791 3 C py 215 -2.795772 8 C py
83 -2.730898 3 C dxy 99 2.699146 4 C py
Vector 299 Occ=0.000000D+00 E= 4.162171D+00
MO Center= 6.6D-01, -6.5D-01, 3.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.872040 3 C s 213 -4.598813 8 C s
155 -4.564245 6 C s 184 3.841671 7 C s
126 3.425187 5 C s 97 -2.926217 4 C s
70 -2.018917 3 C py 99 1.570902 4 C py
186 1.551573 7 C py 214 -1.534638 8 C px
Vector 300 Occ=0.000000D+00 E= 4.172792D+00
MO Center= 7.6D-01, 2.0D-01, 4.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 1.003375 6 C px 274 -0.781639 10 S s
267 -0.728145 10 S s 217 0.651105 8 C s
266 -0.636631 10 S s 355 0.627076 16 H pz
72 -0.592298 3 C s 335 -0.579670 14 H pz
202 -0.548135 7 C dyz 338 0.550490 14 H pz
Vector 301 Occ=0.000000D+00 E= 4.192245D+00
MO Center= -8.4D-01, 1.0D+00, -4.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.142667 3 C s 155 -3.155968 6 C s
97 -2.883664 4 C s 64 -2.557092 3 C s
126 2.249701 5 C s 151 2.214210 6 C s
274 -2.187177 10 S s 72 2.104664 3 C s
180 -2.088502 7 C s 198 -1.909817 7 C dxx
Vector 302 Occ=0.000000D+00 E= 4.226261D+00
MO Center= -3.9D-01, 5.6D-01, -2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.176361 4 C s 184 -8.992906 7 C s
155 7.115032 6 C s 126 -6.293256 5 C s
68 -5.430532 3 C s 213 5.164943 8 C s
114 -4.302478 4 C dyy 330 4.222932 14 H s
93 -3.461457 4 C s 340 -3.035900 15 H s
Vector 303 Occ=0.000000D+00 E= 4.243118D+00
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.113572 4 C s 126 -2.039549 5 C s
68 -1.898307 3 C s 184 -1.694178 7 C s
340 -1.585382 15 H s 10 -1.517432 1 C s
155 1.505579 6 C s 213 1.282057 8 C s
114 -1.261814 4 C dyy 159 1.223695 6 C s
Vector 304 Occ=0.000000D+00 E= 4.261490D+00
MO Center= -3.4D-01, 1.5D-01, -1.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.139828 5 C s 97 -6.049700 4 C s
155 -5.743133 6 C s 184 4.556106 7 C s
159 4.373314 6 C s 213 -3.429772 8 C s
217 -2.743343 8 C s 122 -2.558716 5 C s
68 2.439070 3 C s 170 2.149208 6 C dxy
Vector 305 Occ=0.000000D+00 E= 4.275493D+00
MO Center= -5.7D-01, 5.6D-01, -2.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.118727 5 C s 97 -4.859404 4 C s
155 -3.682993 6 C s 122 -3.465614 5 C s
340 3.474248 15 H s 68 3.341632 3 C s
350 -3.205644 16 H s 201 2.761617 7 C dyy
213 -2.661742 8 C s 140 -2.587491 5 C dxx
Vector 306 Occ=0.000000D+00 E= 4.289435D+00
MO Center= 5.3D-02, -4.8D-02, 1.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.861732 6 C s 217 -4.353755 8 C s
242 -3.006584 9 O s 184 2.842712 7 C s
267 -2.818338 10 S s 72 2.728324 3 C s
266 -2.709845 10 S s 155 -2.553366 6 C s
74 -2.483058 3 C py 39 2.287948 2 O s
Vector 307 Occ=0.000000D+00 E= 4.305353D+00
MO Center= -1.3D+00, 7.5D-01, -7.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.702335 8 C s 159 -4.626300 6 C s
97 4.402130 4 C s 126 -4.226980 5 C s
72 -3.361324 3 C s 350 2.529295 16 H s
330 2.462822 14 H s 114 -2.431147 4 C dyy
122 2.430616 5 C s 188 2.432678 7 C s
Vector 308 Occ=0.000000D+00 E= 4.322840D+00
MO Center= 1.1D+00, -2.0D-01, 9.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.540569 7 C s 97 -4.935877 4 C s
68 3.891150 3 C s 213 -3.443097 8 C s
266 3.132315 10 S s 267 3.094666 10 S s
161 2.545482 6 C py 159 2.496412 6 C s
340 -2.235239 15 H s 128 2.217960 5 C py
Vector 309 Occ=0.000000D+00 E= 4.358610D+00
MO Center= 4.5D-01, -6.1D-02, 3.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.168618 6 C s 126 7.700499 5 C s
184 6.459752 7 C s 97 -5.667862 4 C s
213 -5.287954 8 C s 180 -4.806980 7 C s
93 4.695153 4 C s 122 -4.664014 5 C s
151 4.582034 6 C s 72 4.557506 3 C s
Vector 310 Occ=0.000000D+00 E= 4.395530D+00
MO Center= -3.0D-01, -3.8D-02, -1.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.594315 6 C s 217 4.262367 8 C s
159 -3.952403 6 C s 39 3.756777 2 O s
70 -2.924537 3 C py 213 -2.795113 8 C s
184 -2.588346 7 C s 72 -2.351302 3 C s
185 -2.239252 7 C px 340 -2.235374 15 H s
Vector 311 Occ=0.000000D+00 E= 4.428450D+00
MO Center= -1.8D+00, 1.0D+00, -9.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.405581 1 C s 155 3.920251 6 C s
72 3.441272 3 C s 39 -3.086835 2 O s
43 -3.076130 2 O s 14 2.646083 1 C s
126 -2.404157 5 C s 215 2.363672 8 C py
101 2.093888 4 C s 130 -1.897740 5 C s
Vector 312 Occ=0.000000D+00 E= 4.467656D+00
MO Center= 2.3D-01, 1.1D-01, 2.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.261588 4 C s 217 -5.788629 8 C s
68 -5.658499 3 C s 72 5.654383 3 C s
155 -3.455902 6 C s 93 -3.358769 4 C s
340 -3.129276 15 H s 201 3.086668 7 C dyy
188 -3.028535 7 C s 350 -2.870002 16 H s
Vector 313 Occ=0.000000D+00 E= 4.490224D+00
MO Center= 7.8D-01, 1.2D+00, 5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -5.735508 5 C py 98 5.687593 4 C px
184 -5.147494 7 C s 70 4.842355 3 C py
72 -3.973322 3 C s 100 3.625827 4 C pz
157 -3.566805 6 C py 156 -3.543851 6 C px
185 -3.095989 7 C px 99 -2.869520 4 C py
Vector 314 Occ=0.000000D+00 E= 4.552595D+00
MO Center= -7.0D-02, -4.8D-01, -6.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.658284 8 C s 340 -5.083561 15 H s
142 4.472737 5 C dxz 72 4.263398 3 C s
159 -4.164629 6 C s 114 -3.862330 4 C dyy
330 3.876047 14 H s 141 3.366337 5 C dxy
101 3.264519 4 C s 185 3.198499 7 C px
Vector 315 Occ=0.000000D+00 E= 4.586081D+00
MO Center= 3.4D-01, -1.8D-02, 2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 4.371264 14 H s 155 3.858373 6 C s
114 -3.785288 4 C dyy 72 -3.570517 3 C s
170 -3.225163 6 C dxy 215 3.148297 8 C py
340 -3.052782 15 H s 69 2.865428 3 C px
185 -2.861878 7 C px 97 -2.774165 4 C s
Vector 316 Occ=0.000000D+00 E= 4.646714D+00
MO Center= -1.4D+00, 1.1D+00, -8.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.254407 8 C s 70 3.810441 3 C py
83 3.819450 3 C dxy 10 3.691131 1 C s
228 3.025514 8 C dxy 215 2.968735 8 C py
230 -2.919354 8 C dyy 72 2.646470 3 C s
170 -2.462418 6 C dxy 86 2.438125 3 C dyz
Vector 317 Occ=0.000000D+00 E= 4.724974D+00
MO Center= -6.8D-01, 1.0D+00, -3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.464392 3 C s 83 -4.870464 3 C dxy
230 4.758918 8 C dyy 93 4.424701 4 C s
122 -4.055379 5 C s 98 3.858438 4 C px
209 3.874734 8 C s 97 -3.735682 4 C s
64 -3.612412 3 C s 128 -3.611261 5 C py
Vector 318 Occ=0.000000D+00 E= 4.879822D+00
MO Center= 4.2D-01, 5.7D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.262887 3 C s 217 -5.920962 8 C s
97 4.716503 4 C s 159 3.512632 6 C s
188 -3.308074 7 C s 184 -3.165911 7 C s
350 2.952009 16 H s 83 2.733053 3 C dxy
160 -2.392650 6 C px 74 -2.361241 3 C py
Vector 319 Occ=0.000000D+00 E= 4.930751D+00
MO Center= 2.9D-01, 6.1D-02, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.489458 15 H s 68 3.552367 3 C s
142 -3.439774 5 C dxz 141 -3.082991 5 C dxy
330 -2.767956 14 H s 114 2.470392 4 C dyy
126 -2.363554 5 C s 43 -2.290871 2 O s
213 2.179988 8 C s 155 -2.103255 6 C s
Vector 320 Occ=0.000000D+00 E= 5.131347D+00
MO Center= 4.1D-01, 9.9D-03, 2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.696256 6 C s 217 -3.469518 8 C s
74 -2.544813 3 C py 161 2.340949 6 C py
103 2.296116 4 C py 68 2.278916 3 C s
201 2.262057 7 C dyy 274 2.220384 10 S s
170 2.078163 6 C dxy 190 -2.004729 7 C py
Vector 321 Occ=0.000000D+00 E= 5.172926D+00
MO Center= -2.6D+00, 1.6D+00, -1.5D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.181179 1 C pz 72 -1.107896 3 C s
22 -1.094844 1 C dyz 310 -0.824905 12 H s
325 0.723971 13 H pz 320 0.699378 13 H s
217 0.652083 8 C s 7 -0.625037 1 C px
19 0.624478 1 C dxy 313 -0.580361 12 H px
Vector 322 Occ=0.000000D+00 E= 5.207735D+00
MO Center= -1.6D+00, 2.0D+00, -1.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.392718 3 C s 38 1.256886 2 O pz
42 -1.002958 2 O pz 34 -0.981608 2 O pz
217 -0.952978 8 C s 36 -0.700888 2 O px
75 -0.700486 3 C pz 188 -0.689340 7 C s
160 -0.665551 6 C px 46 0.657407 2 O pz
Vector 323 Occ=0.000000D+00 E= 5.227967D+00
MO Center= -2.5D+00, 2.1D+00, -1.4D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.714124 3 C py 39 -1.592200 2 O s
8 -1.497374 1 C py 213 1.391899 8 C s
300 1.152385 11 H s 215 1.132356 8 C py
68 -1.119867 3 C s 16 1.014881 1 C py
304 -0.883975 11 H py 19 0.845032 1 C dxy
Vector 324 Occ=0.000000D+00 E= 5.235206D+00
MO Center= 3.9D-01, -3.6D-01, 2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.870114 3 C s 217 -2.611749 8 C s
188 -1.808228 7 C s 182 -1.439727 7 C py
219 -1.439214 8 C py 101 1.392580 4 C s
131 1.297890 5 C px 211 -1.208347 8 C py
94 -1.201628 4 C px 112 1.142904 4 C dxy
Vector 325 Occ=0.000000D+00 E= 5.302248D+00
MO Center= -1.7D-01, 6.2D-01, -5.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.198520 3 C s 217 -2.948257 8 C s
114 2.812580 4 C dyy 142 -2.202848 5 C dxz
340 2.189113 15 H s 330 -2.056073 14 H s
140 -2.023672 5 C dxx 83 1.927029 3 C dxy
188 -1.866873 7 C s 93 1.591290 4 C s
Vector 326 Occ=0.000000D+00 E= 5.307241D+00
MO Center= -1.1D+00, 1.2D-02, -7.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.395074 3 C s 217 -2.141430 8 C s
114 1.956681 4 C dyy 142 -1.600198 5 C dxz
83 1.589421 3 C dxy 340 1.503137 15 H s
330 -1.440528 14 H s 213 1.408966 8 C s
140 -1.330274 5 C dxx 184 -1.333573 7 C s
Vector 327 Occ=0.000000D+00 E= 5.362716D+00
MO Center= 3.3D-01, 9.6D-03, 2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.987497 3 C s 217 -3.342525 8 C s
124 2.601217 5 C py 112 2.064998 4 C dxy
188 -2.007710 7 C s 153 1.877380 6 C py
94 -1.802945 4 C px 97 -1.744510 4 C s
181 1.735186 7 C px 101 1.724945 4 C s
Vector 328 Occ=0.000000D+00 E= 5.627288D+00
MO Center= -1.6D+00, 2.9D-02, -1.0D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.201249 3 C py 72 3.418021 3 C s
215 3.216353 8 C py 217 -2.956282 8 C s
10 2.828633 1 C s 43 -2.264275 2 O s
159 2.071655 6 C s 99 -1.908556 4 C py
228 1.856517 8 C dxy 39 -1.832697 2 O s
Vector 329 Occ=0.000000D+00 E= 5.715806D+00
MO Center= -1.4D+00, 1.4D+00, -8.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.369284 4 C s 215 -3.484345 8 C py
69 -3.270082 3 C px 126 -3.003076 5 C s
184 -2.606591 7 C s 185 2.227347 7 C px
71 -2.158861 3 C pz 155 2.044481 6 C s
213 1.867103 8 C s 98 -1.844959 4 C px
Vector 330 Occ=0.000000D+00 E= 6.080667D+00
MO Center= -1.2D+00, 1.8D+00, -7.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.910368 8 C s 97 3.417243 4 C s
83 2.764940 3 C dxy 70 2.736215 3 C py
184 -2.727514 7 C s 68 -2.564847 3 C s
214 2.327086 8 C px 126 -1.966268 5 C s
159 1.835971 6 C s 86 1.765007 3 C dyz
Vector 331 Occ=0.000000D+00 E= 6.485014D+00
MO Center= -1.6D+00, -4.5D-01, -1.0D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.623605 4 C s 68 4.508587 3 C s
184 4.256733 7 C s 72 -3.814319 3 C s
155 -3.638225 6 C s 217 3.310230 8 C s
126 3.276962 5 C s 213 -3.272759 8 C s
229 -3.002509 8 C dxz 83 -2.944290 3 C dxy
Vector 332 Occ=0.000000D+00 E= 7.049267D+00
MO Center= -1.9D+00, -5.7D-01, -1.2D+00, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 1.563616 9 O dyz 251 -0.919027 9 O dxy
260 -0.823335 9 O dyz 257 0.475283 9 O dxy
159 0.455967 6 C s 231 0.442704 8 C dyz
10 0.419622 1 C s 217 -0.351993 8 C s
252 -0.347550 9 O dxz 14 0.323580 1 C s
Vector 333 Occ=0.000000D+00 E= 7.120063D+00
MO Center= -1.4D+00, 1.8D+00, -9.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.594228 2 O dyz 57 -1.037180 2 O dyz
48 -0.984750 2 O dxy 72 0.667483 3 C s
54 0.620334 2 O dxy 213 -0.599639 8 C s
28 0.562384 1 C dyz 70 -0.447015 3 C py
217 -0.420891 8 C s 13 -0.398165 1 C pz
Vector 334 Occ=0.000000D+00 E= 7.192677D+00
MO Center= -1.9D+00, -5.8D-01, -1.2D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.846302 1 C s 230 1.721443 8 C dyy
83 -1.685481 3 C dxy 228 -1.331929 8 C dxy
64 -1.097224 3 C s 97 -1.092105 4 C s
43 -1.029033 2 O s 198 -1.028154 7 C dxx
68 1.008633 3 C s 86 -0.991370 3 C dyz
Vector 335 Occ=0.000000D+00 E= 7.198854D+00
MO Center= -1.4D+00, 1.8D+00, -9.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.963880 2 O dxz 47 -0.813478 2 O dxx
52 0.790195 2 O dzz 55 -0.669079 2 O dxz
86 0.642227 3 C dyz 58 -0.574190 2 O dzz
53 0.569053 2 O dxx 70 -0.443356 3 C py
254 0.433536 9 O dyz 10 -0.412911 1 C s
Vector 336 Occ=0.000000D+00 E= 7.285269D+00
MO Center= -1.8D+00, -1.6D-01, -1.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -0.801474 9 O dzz 250 0.776109 9 O dxx
252 -0.708696 9 O dxz 261 0.591561 9 O dzz
256 -0.560170 9 O dxx 258 0.511636 9 O dxz
51 -0.494817 2 O dyz 254 -0.453533 9 O dyz
227 -0.444558 8 C dxx 86 0.424756 3 C dyz
Vector 337 Occ=0.000000D+00 E= 7.319236D+00
MO Center= -1.4D+00, 2.0D+00, -8.6D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.393410 2 O s 97 -2.520942 4 C s
41 -1.747638 2 O py 93 1.603737 4 C s
84 -1.559517 3 C dxz 82 -1.457201 3 C dxx
64 -1.317839 3 C s 114 1.210088 4 C dyy
69 1.190607 3 C px 126 1.188415 5 C s
Vector 338 Occ=0.000000D+00 E= 7.515824D+00
MO Center= -1.9D+00, -3.7D-01, -1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.206085 3 C s 228 2.062735 8 C dxy
215 -1.478636 8 C py 231 1.362710 8 C dyz
10 -1.033771 1 C s 251 -1.025291 9 O dxy
83 0.969523 3 C dxy 257 0.958341 9 O dxy
69 -0.935437 3 C px 244 0.894305 9 O py
Vector 339 Occ=0.000000D+00 E= 7.621905D+00
MO Center= -1.8D+00, 1.8D-01, -1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.674124 9 O s 184 -4.160482 7 C s
68 -3.172337 3 C s 214 3.104474 8 C px
155 2.172566 6 C s 97 2.057719 4 C s
213 2.032442 8 C s 227 -2.029542 8 C dxx
216 2.006142 8 C pz 180 1.949227 7 C s
Vector 340 Occ=0.000000D+00 E= 7.698202D+00
MO Center= -1.5D+00, 1.6D+00, -9.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.164594 9 O s 39 -2.802149 2 O s
85 2.242114 3 C dyy 209 -2.170122 8 C s
68 -2.158176 3 C s 184 -2.118657 7 C s
213 2.108915 8 C s 97 1.997248 4 C s
230 -1.860311 8 C dyy 214 1.693925 8 C px
Vector 341 Occ=0.000000D+00 E= 7.746685D+00
MO Center= -1.5D+00, 1.6D+00, -9.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -4.987559 9 O s 213 -4.952235 8 C s
68 4.868031 3 C s 184 4.121562 7 C s
39 3.749571 2 O s 70 -3.756002 3 C py
214 -3.439119 8 C px 97 -3.327299 4 C s
64 -2.470491 3 C s 155 -2.426758 6 C s
Vector 342 Occ=0.000000D+00 E= 8.763283D+00
MO Center= 8.2D-01, -2.3D-03, 5.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.041006 6 C s 122 3.962351 5 C s
93 2.947520 4 C s 155 2.879575 6 C s
126 2.829634 5 C s 180 2.822599 7 C s
68 2.413959 3 C s 184 1.997319 7 C s
163 -1.864760 6 C dxx 168 -1.870952 6 C dzz
Vector 343 Occ=0.000000D+00 E= 8.879913D+00
MO Center= 2.1D-01, 4.2D-01, 1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.334336 4 C s 68 4.284173 3 C s
180 -3.389917 7 C s 155 -3.024341 6 C s
64 2.896078 3 C s 72 2.742064 3 C s
151 -2.735867 6 C s 97 2.330780 4 C s
108 -1.874476 4 C dyy 110 -1.866973 4 C dzz
Vector 344 Occ=0.000000D+00 E= 8.924439D+00
MO Center= -3.1D-01, -2.1D-02, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 4.800361 8 C s 68 3.801483 3 C s
213 3.326424 8 C s 64 2.874884 3 C s
122 -2.788030 5 C s 180 2.557668 7 C s
184 2.296707 7 C s 221 -2.171502 8 C dxx
224 -2.165056 8 C dyy 226 -2.167587 8 C dzz
Vector 345 Occ=0.000000D+00 E= 8.973156D+00
MO Center= -2.5D+00, 1.9D+00, -1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.344863 1 C s 6 5.340295 1 C s
27 -3.238688 1 C dyy 18 -3.163780 1 C dxx
21 -3.143347 1 C dyy 23 -3.154619 1 C dzz
29 -3.114753 1 C dzz 24 -3.054064 1 C dxx
43 -2.098557 2 O s 14 1.937233 1 C s
Vector 346 Occ=0.000000D+00 E= 9.076054D+00
MO Center= 1.2D-01, 1.8D-01, 9.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.732822 8 C s 126 5.073031 5 C s
68 -4.530700 3 C s 122 3.323020 5 C s
209 3.077070 8 C s 155 -2.666046 6 C s
10 -2.268740 1 C s 151 -2.145330 6 C s
184 -2.103830 7 C s 227 -2.009478 8 C dxx
Vector 347 Occ=0.000000D+00 E= 9.114804D+00
MO Center= 2.3D-01, 1.0D-01, 1.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.420936 6 C s 184 5.403854 7 C s
97 5.368361 4 C s 68 -4.609466 3 C s
155 -4.204995 6 C s 217 -3.449671 8 C s
180 3.199746 7 C s 93 2.900939 4 C s
151 -2.529608 6 C s 64 -2.393843 3 C s
Vector 348 Occ=0.000000D+00 E= 9.214924D+00
MO Center= 3.4D-01, 2.0D-01, 2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.440128 4 C s 126 7.208631 5 C s
213 -7.080843 8 C s 68 6.886377 3 C s
155 -6.682547 6 C s 184 6.594852 7 C s
159 2.542511 6 C s 122 2.265436 5 C s
93 -2.120132 4 C s 217 -1.977768 8 C s
Vector 349 Occ=0.000000D+00 E= 1.249278D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 5.259251 10 S s 267 4.535535 10 S s
264 -3.194058 10 S s 160 -3.066885 6 C px
274 2.982276 10 S s 161 2.656992 6 C py
287 -2.522144 10 S dxx 290 -2.519838 10 S dyy
292 -2.520321 10 S dzz 217 -2.456971 8 C s
Vector 350 Occ=0.000000D+00 E= 1.750514D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.373984 7 C s 273 -1.283147 10 S pz
270 1.123866 10 S pz 72 1.092630 3 C s
280 0.915293 10 S pz 217 -0.876952 8 C s
157 0.864784 6 C py 156 0.832485 6 C px
185 0.815060 7 C px 128 0.766497 5 C py
Vector 351 Occ=0.000000D+00 E= 1.761122D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.609492 5 C s 274 -1.320090 10 S s
217 1.193560 8 C s 271 1.050062 10 S px
160 1.014164 6 C px 97 -0.949926 4 C s
268 -0.912620 10 S px 272 0.896132 10 S py
72 -0.864160 3 C s 157 -0.865117 6 C py
Vector 352 Occ=0.000000D+00 E= 1.788717D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.509682 7 C s 155 -3.031196 6 C s
126 2.927938 5 C s 159 -2.880605 6 C s
213 -2.370271 8 C s 217 1.947172 8 C s
156 1.828062 6 C px 97 -1.812011 4 C s
157 -1.682162 6 C py 186 1.675936 7 C py
Vector 353 Occ=0.000000D+00 E= 1.799911D+01
MO Center= -1.5D+00, 1.4D+00, -9.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 6.524465 2 O s 39 6.297021 2 O s
238 3.793223 9 O s 242 3.450964 9 O s
50 -2.891710 2 O dyy 47 -2.857774 2 O dxx
52 -2.868243 2 O dzz 53 -2.538526 2 O dxx
58 -2.501655 2 O dzz 56 -2.426057 2 O dyy
Vector 354 Occ=0.000000D+00 E= 1.814244D+01
MO Center= -1.8D+00, 7.6D-03, -1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.655127 9 O s 238 6.329494 9 O s
213 4.862039 8 C s 39 -4.747895 2 O s
68 -4.444025 3 C s 184 -3.870235 7 C s
35 -3.635692 2 O s 214 3.073238 8 C px
97 3.041443 4 C s 72 -3.013083 3 C s
Vector 355 Occ=0.000000D+00 E= 3.489047D+01
MO Center= 4.1D-01, 1.0D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.316922 5 C s 126 3.208827 5 C s
180 3.173370 7 C s 213 3.126145 8 C s
68 3.100786 3 C s 184 2.925867 7 C s
93 2.735701 4 C s 10 2.650351 1 C s
97 2.519030 4 C s 151 2.252897 6 C s
Vector 356 Occ=0.000000D+00 E= 3.550874D+01
MO Center= -2.4D+00, 1.7D+00, -1.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.638528 1 C s 6 4.584711 1 C s
2 -4.364430 1 C s 27 -3.347364 1 C dyy
29 -3.233775 1 C dzz 24 -3.185908 1 C dxx
18 -2.671221 1 C dxx 21 -2.677617 1 C dyy
23 -2.679385 1 C dzz 1 2.444625 1 C s
Vector 357 Occ=0.000000D+00 E= 3.595590D+01
MO Center= 5.6D-01, -2.1D-01, 3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.768139 5 C s 184 -4.723017 7 C s
122 4.041230 5 C s 180 -4.018777 7 C s
118 -3.160940 5 C s 176 3.087540 7 C s
72 2.680969 3 C s 10 -2.517889 1 C s
201 2.420266 7 C dyy 140 -2.357407 5 C dxx
Vector 358 Occ=0.000000D+00 E= 3.601552D+01
MO Center= -1.9D-01, 5.4D-01, -9.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.953147 8 C s 97 -5.079129 4 C s
93 -3.960594 4 C s 209 3.685440 8 C s
184 -3.449657 7 C s 205 -3.253394 8 C s
89 3.107960 4 C s 126 3.085315 5 C s
114 2.588752 4 C dyy 227 -2.558520 8 C dxx
Vector 359 Occ=0.000000D+00 E= 3.625755D+01
MO Center= -1.2D-01, 6.7D-01, -5.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.537373 3 C s 159 -6.000928 6 C s
64 4.207591 3 C s 155 3.906161 6 C s
60 -3.832915 3 C s 97 -3.456518 4 C s
85 -3.311220 3 C dyy 217 3.327691 8 C s
74 3.043581 3 C py 82 -3.028959 3 C dxx
Vector 360 Occ=0.000000D+00 E= 3.632273D+01
MO Center= 5.8D-01, -2.4D-01, 3.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.168852 6 C s 151 4.953007 6 C s
72 -3.662143 3 C s 147 -3.646528 6 C s
217 3.634144 8 C s 159 -2.674116 6 C s
209 -2.667573 8 C s 172 -2.565681 6 C dyy
169 -2.493278 6 C dxx 93 -2.456698 4 C s
Vector 361 Occ=0.000000D+00 E= 3.666495D+01
MO Center= 7.3D-02, 1.8D-01, 6.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.210210 8 C s 97 4.399501 4 C s
184 -4.152044 7 C s 68 -4.087238 3 C s
126 -3.557278 5 C s 155 3.234695 6 C s
159 -3.229030 6 C s 93 2.996089 4 C s
209 2.846704 8 C s 180 -2.709400 7 C s
Vector 362 Occ=0.000000D+00 E= 6.775588D+01
MO Center= -1.8D+00, 1.9D-01, -1.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.559931 9 O s 238 4.218580 9 O s
39 3.672094 2 O s 234 -3.617919 9 O s
35 2.973126 2 O s 31 -2.456738 2 O s
233 2.251220 9 O s 213 2.205312 8 C s
261 -2.209823 9 O dzz 256 -2.198141 9 O dxx
Vector 363 Occ=0.000000D+00 E= 6.852406D+01
MO Center= -1.6D+00, 1.3D+00, -9.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.287589 2 O s 242 -5.635267 9 O s
213 -5.170190 8 C s 68 4.975797 3 C s
35 4.248682 2 O s 184 4.095949 7 C s
31 -3.673043 2 O s 70 -3.489800 3 C py
72 3.387618 3 C s 97 -3.272346 4 C s
Vector 364 Occ=0.000000D+00 E= 1.947623D+02
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 1.950480 10 S s 264 -1.742758 10 S s
262 -1.553833 10 S s 266 1.199135 10 S s
267 1.059723 10 S s 265 0.835828 10 S s
160 -0.744350 6 C px 274 0.733376 10 S s
161 0.645019 6 C py 287 -0.609272 10 S dxx
center of mass
--------------
x = 0.05380626 y = -0.04938719 z = 0.01431553
moments of inertia (a.u.)
------------------
1849.225856698750 899.217018910428 -929.261788742847
899.217018910428 2131.702855130907 508.776903038017
-929.261788742847 508.776903038017 2849.552418597592
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -41.000000 -41.000000 81.000000
1 1 0 0 0.425045 0.237229 0.237229 -0.049414
1 0 1 0 0.628700 0.349521 0.349521 -0.070342
1 0 0 1 0.588732 0.333022 0.333022 -0.077311
2 2 0 0 -65.888384 -454.711805 -454.711805 843.535225
2 1 1 0 2.006132 241.244332 241.244332 -480.482532
2 1 0 1 -6.924747 -254.383620 -254.383620 501.842492
2 0 2 0 -59.765266 -380.037653 -380.037653 700.310040
2 0 1 1 -0.893103 137.520885 137.520885 -275.934874
2 0 0 2 -57.823042 -184.709086 -184.709086 311.595130
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 17
No. of electrons : 82
Alpha electrons : 41
Beta electrons : 41
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 368
number of shells: 156
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 17.0 434
S 1.00 88 21.0 590
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 844
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.934104 3.663710 -2.858886 -0.001121 -0.002053 -0.000029
2 O -2.582971 4.071626 -1.607750 -0.000204 0.001395 0.000118
3 C -1.162439 2.067237 -0.669051 0.001703 -0.000149 0.000724
4 C 0.932529 2.786569 0.714357 -0.000697 -0.000338 0.000799
5 C 2.631156 1.034822 1.746025 0.001202 0.000083 -0.000258
6 C 2.154703 -1.515010 1.322557 -0.000258 -0.000131 0.000013
7 C 0.064136 -2.289577 -0.058876 0.000180 0.000210 0.000260
8 C -1.751737 -0.576853 -1.115687 -0.000227 0.000097 -0.000092
9 O -3.666165 -1.336475 -2.352999 -0.000178 -0.000114 0.000429
10 S 4.433576 -3.790252 2.472989 -0.000102 -0.000059 0.000010
11 H -5.632208 5.563945 -3.279498 -0.000232 0.000583 -0.000248
12 H -6.288460 2.672341 -1.672244 0.000151 0.000566 -0.000847
13 H -4.711913 2.590099 -4.597077 -0.000055 0.000152 -0.000298
14 H 1.248651 4.792864 0.981250 0.000140 0.000000 -0.000187
15 H 4.224237 1.647533 2.863191 -0.000288 -0.000136 -0.000085
16 H -0.260942 -4.272775 -0.435365 -0.000057 0.000077 0.000027
17 H 2.821632 -5.326918 3.697958 0.000043 -0.000182 -0.000337
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 66.68 |
----------------------------------------
| WALL | 0.03 | 66.76 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -819.79158742 -7.9D-05 0.00205 0.00056 0.00289 0.00969 1158.9
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 17
No. of electrons : 82
Alpha electrons : 41
Beta electrons : 41
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 368
number of shells: 156
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 17.0 434
S 1.00 88 21.0 590
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 844
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.17492E-07
Largest S eigenvalue : 9.18231E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.17D-07 1.86D-06 6.34D-06 9.18D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Time after variat. SCF: 1163.0
Time prior to 1st pass: 1163.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249494
Stack Space remaining (MW): 62.26 62256812
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -819.7915817177 -1.39D+03 1.66D-04 1.45D-04 1190.1
d= 0,ls=0.0,diis 2 -819.7915998491 -1.81D-05 3.16D-05 1.75D-05 1217.4
d= 0,ls=0.0,diis 3 -819.7915987001 1.15D-06 2.33D-05 3.05D-05 1245.0
d= 0,ls=0.0,diis 4 -819.7916012783 -2.58D-06 5.04D-06 7.70D-07 1272.8
d= 0,ls=0.0,diis 5 -819.7916013361 -5.78D-08 2.40D-06 3.02D-07 1299.6
Total DFT energy = -819.791601336112
One electron energy = -2261.631031731744
Coulomb energy = 958.896970558582
Exchange-Corr. energy = -83.772042949941
Nuclear repulsion energy = 566.714502786991
Numeric. integr. density = 81.999931126389
Total iterative time = 136.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-8.871727D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 0.654154 10 S s 262 0.410929 10 S s
Vector 2 Occ=2.000000D+00 E=-1.900413D+01
MO Center= -1.4D+00, 2.2D+00, -8.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552753 2 O s 31 0.463120 2 O s
39 0.044792 2 O s
Vector 3 Occ=2.000000D+00 E=-1.889039D+01
MO Center= -1.9D+00, -7.1D-01, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.552712 9 O s 234 0.463251 9 O s
242 0.047247 9 O s 213 0.026182 8 C s
Vector 4 Occ=2.000000D+00 E=-1.007882D+01
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565261 1 C s 2 0.453126 1 C s
10 0.079698 1 C s 6 0.027105 1 C s
Vector 5 Occ=2.000000D+00 E=-1.006707D+01
MO Center= -6.2D-01, 1.1D+00, -3.6D-01, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564822 3 C s 60 0.452326 3 C s
68 0.063869 3 C s 64 0.031599 3 C s
Vector 6 Occ=2.000000D+00 E=-1.006238D+01
MO Center= -9.3D-01, -3.0D-01, -5.9D-01, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.564827 8 C s 205 0.452537 8 C s
213 0.050526 8 C s 209 0.034534 8 C s
Vector 7 Occ=2.000000D+00 E=-1.005447D+01
MO Center= 1.1D+00, -8.0D-01, 7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565248 6 C s 147 0.452663 6 C s
155 0.051033 6 C s 159 -0.038039 6 C s
151 0.035961 6 C s 217 0.030172 8 C s
Vector 8 Occ=2.000000D+00 E=-1.002075D+01
MO Center= 5.0D-01, 1.5D+00, 3.8D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564110 4 C s 89 0.451874 4 C s
97 0.039890 4 C s 93 0.037386 4 C s
117 0.034384 5 C s 118 0.027639 5 C s
184 0.026929 7 C s
Vector 9 Occ=2.000000D+00 E=-1.001635D+01
MO Center= 1.4D+00, 5.5D-01, 9.2D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564113 5 C s 118 0.451914 5 C s
126 0.045214 5 C s 122 0.037403 5 C s
88 -0.034506 4 C s 89 -0.027535 4 C s
Vector 10 Occ=2.000000D+00 E=-1.000308D+01
MO Center= 3.4D-02, -1.2D+00, -3.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565146 7 C s 176 0.452774 7 C s
184 0.040417 7 C s 180 0.037004 7 C s
Vector 11 Occ=2.000000D+00 E=-7.803382D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 0.589677 10 S s 264 0.521145 10 S s
263 -0.320505 10 S s 262 -0.119587 10 S s
266 0.027896 10 S s
Vector 12 Occ=2.000000D+00 E=-5.767027D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.584243 10 S py 273 -0.392421 10 S pz
269 0.312160 10 S py 270 -0.209644 10 S pz
271 0.067789 10 S px 279 0.051084 10 S py
268 0.036164 10 S px 280 -0.034075 10 S pz
Vector 13 Occ=2.000000D+00 E=-5.763446D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.699040 10 S px 268 0.373637 10 S px
272 -0.101788 10 S py 278 0.060400 10 S px
269 -0.054445 10 S py 273 -0.031097 10 S pz
Vector 14 Occ=2.000000D+00 E=-5.757531D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.587666 10 S pz 272 0.385121 10 S py
270 0.314237 10 S pz 269 0.205950 10 S py
271 0.082182 10 S px 280 0.049122 10 S pz
268 0.043959 10 S px 279 0.032357 10 S py
Vector 15 Occ=2.000000D+00 E=-9.048264D-01
MO Center= -1.4D+00, 1.9D+00, -8.6D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.504196 2 O s 39 0.330026 2 O s
31 -0.169281 2 O s 64 0.124530 3 C s
6 0.112068 1 C s 30 -0.109600 2 O s
68 0.095772 3 C s 97 -0.067346 4 C s
37 -0.064887 2 O py 209 0.063753 8 C s
Vector 16 Occ=2.000000D+00 E=-8.087014D-01
MO Center= -1.6D+00, -5.2D-01, -1.0D+00, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.457777 9 O s 242 0.363209 9 O s
209 0.203212 8 C s 213 0.162228 8 C s
234 -0.159117 9 O s 233 -0.103167 9 O s
68 -0.096234 3 C s 205 -0.096446 8 C s
180 0.084748 7 C s 39 -0.082727 2 O s
Vector 17 Occ=2.000000D+00 E=-6.962560D-01
MO Center= 7.3D-01, -1.6D-01, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.280747 6 C s 122 0.226226 5 C s
93 0.198173 4 C s 266 0.190185 10 S s
180 0.165367 7 C s 64 0.133138 3 C s
265 -0.106078 10 S s 242 -0.103789 9 O s
147 -0.102028 6 C s 238 -0.099418 9 O s
Vector 18 Occ=2.000000D+00 E=-6.327215D-01
MO Center= 5.7D-01, -1.1D-01, 3.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.365176 10 S s 93 -0.217734 4 C s
64 -0.208760 3 C s 265 -0.198987 10 S s
267 0.170136 10 S s 151 0.161554 6 C s
6 0.140013 1 C s 68 -0.126632 3 C s
264 -0.122630 10 S s 155 0.088427 6 C s
Vector 19 Occ=2.000000D+00 E=-5.788883D-01
MO Center= -3.6D-01, 4.6D-01, -1.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.337130 10 S s 6 -0.288377 1 C s
265 -0.180920 10 S s 267 0.159681 10 S s
122 -0.157224 5 C s 64 0.135997 3 C s
36 0.113137 2 O px 264 -0.111317 10 S s
2 0.103381 1 C s 10 -0.101272 1 C s
Vector 20 Occ=2.000000D+00 E=-5.654529D-01
MO Center= 2.9D-01, -2.2D-01, 1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.302693 7 C s 122 -0.223840 5 C s
209 0.191555 8 C s 93 -0.176406 4 C s
184 0.166071 7 C s 238 -0.139970 9 O s
242 -0.130002 9 O s 266 -0.129756 10 S s
176 -0.114220 7 C s 97 -0.105842 4 C s
Vector 21 Occ=2.000000D+00 E=-5.185879D-01
MO Center= -5.3D-01, 5.7D-01, -2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.265548 1 C s 266 0.232479 10 S s
64 0.176160 3 C s 151 -0.174586 6 C s
35 -0.172384 2 O s 122 -0.142868 5 C s
39 -0.131097 2 O s 93 0.125220 4 C s
265 -0.122693 10 S s 209 0.112358 8 C s
Vector 22 Occ=2.000000D+00 E=-4.492370D-01
MO Center= 1.0D-02, 3.4D-01, 2.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.223743 4 C s 180 0.197060 7 C s
64 -0.157069 3 C s 209 -0.145778 8 C s
211 -0.130032 8 C py 122 -0.110594 5 C s
66 0.106181 3 C py 97 0.105011 4 C s
330 0.104032 14 H s 124 0.091029 5 C py
Vector 23 Occ=2.000000D+00 E=-4.199963D-01
MO Center= -2.8D-01, 2.9D-01, -1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.221586 6 C s 209 -0.201212 8 C s
266 -0.128779 10 S s 122 -0.125942 5 C s
64 0.119998 3 C s 6 0.116312 1 C s
181 0.113737 7 C px 238 0.106793 9 O s
36 0.103618 2 O px 213 -0.099877 8 C s
Vector 24 Occ=2.000000D+00 E=-3.691608D-01
MO Center= -4.0D-01, 8.5D-01, -2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.131557 2 O px 37 -0.126120 2 O py
340 0.126668 15 H s 122 0.107893 5 C s
41 -0.105989 2 O py 184 0.103989 7 C s
65 -0.100151 3 C px 40 0.097520 2 O px
151 -0.097441 6 C s 339 0.096563 15 H s
Vector 25 Occ=2.000000D+00 E=-3.387511D-01
MO Center= -4.9D-01, 6.6D-01, -2.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.123670 2 O py 8 0.119094 1 C py
181 -0.113296 7 C px 211 -0.113015 8 C py
124 -0.110278 5 C py 300 0.108178 11 H s
152 0.106450 6 C px 41 0.103748 2 O py
94 -0.102421 4 C px 159 0.098167 6 C s
Vector 26 Occ=2.000000D+00 E=-3.208723D-01
MO Center= 7.3D-01, -2.9D-01, 5.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 0.207981 10 S py 283 -0.147397 10 S pz
360 -0.143060 17 H s 153 -0.128826 6 C py
95 0.124059 4 C py 279 0.116643 10 S py
213 0.111611 8 C s 330 0.102955 14 H s
359 -0.095366 17 H s 122 -0.094373 5 C s
Vector 27 Occ=2.000000D+00 E=-3.170571D-01
MO Center= -2.1D+00, 1.7D+00, -1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.222488 1 C pz 38 0.177939 2 O pz
5 0.156886 1 C pz 42 0.153716 2 O pz
320 -0.142928 13 H s 310 0.140567 12 H s
13 0.130486 1 C pz 36 -0.126341 2 O px
34 0.121651 2 O pz 319 -0.110370 13 H s
Vector 28 Occ=2.000000D+00 E=-2.858758D-01
MO Center= -9.5D-01, 8.9D-01, -5.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191274 1 C py 300 0.161657 11 H s
4 0.136110 1 C py 299 0.123696 11 H s
12 0.115575 1 C py 211 0.114101 8 C py
301 0.097368 11 H s 181 0.096440 7 C px
281 -0.093366 10 S px 266 -0.091861 10 S s
Vector 29 Occ=2.000000D+00 E=-2.770309D-01
MO Center= 7.8D-02, 1.9D-01, 5.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.180366 7 C py 95 0.165897 4 C py
64 -0.150912 3 C s 209 0.150816 8 C s
350 -0.138967 16 H s 330 0.134679 14 H s
178 0.127035 7 C py 186 0.123188 7 C py
91 0.116871 4 C py 349 -0.117368 16 H s
Vector 30 Occ=2.000000D+00 E=-2.588057D-01
MO Center= 8.7D-01, -7.8D-02, 5.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.166107 10 S px 266 0.163598 10 S s
267 0.162738 10 S s 283 -0.145745 10 S pz
360 -0.135292 17 H s 94 0.132412 4 C px
125 -0.124726 5 C pz 95 -0.111322 4 C py
124 0.098586 5 C py 90 0.093911 4 C px
Vector 31 Occ=2.000000D+00 E=-2.446831D-01
MO Center= -2.4D-01, -5.0D-01, -1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.187542 9 O s 239 -0.158006 9 O px
238 0.155978 9 O s 210 0.150448 8 C px
182 0.138034 7 C py 123 0.122304 5 C px
241 -0.120897 9 O pz 243 -0.118990 9 O px
281 0.116924 10 S px 235 -0.112650 9 O px
Vector 32 Occ=2.000000D+00 E=-2.301300D-01
MO Center= -4.4D-01, 2.8D-01, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.148917 8 C pz 96 0.119288 4 C pz
9 -0.117802 1 C pz 67 0.116683 3 C pz
65 -0.101231 3 C px 208 0.098175 8 C pz
360 -0.096948 17 H s 38 0.087730 2 O pz
266 0.086901 10 S s 5 -0.085128 1 C pz
Vector 33 Occ=2.000000D+00 E=-2.105204D-01
MO Center= -3.7D-01, 4.6D-01, -2.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.274063 3 C s 217 -0.191742 8 C s
281 0.176803 10 S px 37 -0.155202 2 O py
153 0.145069 6 C py 41 -0.139928 2 O py
8 0.121614 1 C py 124 -0.119796 5 C py
188 -0.118785 7 C s 242 0.118780 9 O s
Vector 34 Occ=2.000000D+00 E=-2.017291D-01
MO Center= 3.7D-01, -7.1D-01, 1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.247623 10 S px 159 -0.163360 6 C s
278 0.137571 10 S px 210 -0.136801 8 C px
282 -0.134665 10 S py 239 0.129497 9 O px
217 0.125955 8 C s 284 0.124287 10 S px
242 -0.118162 9 O s 154 -0.113804 6 C pz
Vector 35 Occ=2.000000D+00 E=-1.897706D-01
MO Center= -9.8D-01, 9.3D-01, -6.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.277797 3 C s 217 0.274070 8 C s
37 0.257450 2 O py 41 0.232017 2 O py
33 0.177925 2 O py 159 -0.158511 6 C s
39 0.154833 2 O s 188 0.153700 7 C s
211 0.133046 8 C py 66 -0.130095 3 C py
Vector 36 Occ=2.000000D+00 E=-1.777684D-01
MO Center= -1.0D+00, 7.5D-01, -6.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.244307 2 O pz 42 0.229606 2 O pz
34 0.167819 2 O pz 241 -0.126421 9 O pz
159 -0.123251 6 C s 245 -0.110693 9 O pz
36 -0.109417 2 O px 320 0.108698 13 H s
281 -0.104212 10 S px 40 -0.101653 2 O px
Vector 37 Occ=2.000000D+00 E=-1.631252D-01
MO Center= 1.4D-01, -4.8D-01, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.176946 9 O pz 245 0.161401 9 O pz
159 -0.158816 6 C s 212 0.144245 8 C pz
283 -0.138296 10 S pz 125 -0.133077 5 C pz
239 -0.128016 9 O px 237 0.121639 9 O pz
154 -0.113160 6 C pz 243 -0.110878 9 O px
Vector 38 Occ=2.000000D+00 E=-1.216271D-01
MO Center= 1.5D+00, -9.4D-01, 9.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.515042 6 C s 283 0.381516 10 S pz
101 -0.274803 4 C s 132 0.264142 5 C py
282 0.255639 10 S py 286 0.247467 10 S pz
217 -0.237874 8 C s 102 -0.189022 4 C px
280 0.188944 10 S pz 285 0.180902 10 S py
Vector 39 Occ=2.000000D+00 E=-7.613284D-02
MO Center= 4.4D-01, -1.7D-01, 2.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.355983 6 C s 217 -0.216742 8 C s
102 -0.207929 4 C px 101 -0.206123 4 C s
283 0.190580 10 S pz 132 0.189016 5 C py
96 0.163944 4 C pz 183 -0.162814 7 C pz
274 0.156273 10 S s 154 -0.152064 6 C pz
Vector 40 Occ=2.000000D+00 E=-6.081952D-02
MO Center= -1.6D+00, -5.3D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -0.440057 8 C s 72 0.435310 3 C s
240 -0.363836 9 O py 244 -0.363708 9 O py
159 0.331299 6 C s 188 -0.258918 7 C s
236 -0.254973 9 O py 219 -0.164302 8 C py
215 0.158572 8 C py 248 -0.116522 9 O py
Vector 41 Occ=2.000000D+00 E=-2.066468D-02
MO Center= -4.8D-01, 1.6D-02, -3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 0.248737 10 S s 241 -0.210577 9 O pz
245 -0.204239 9 O pz 160 -0.200906 6 C px
73 -0.172401 3 C px 161 0.173127 6 C py
125 -0.151353 5 C pz 129 -0.149690 5 C pz
187 0.149213 7 C pz 67 0.148255 3 C pz
Vector 42 Occ=0.000000D+00 E= 9.444561D-02
MO Center= 5.7D-01, -4.4D-01, 1.1D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.599330 6 C s 274 5.499369 10 S s
217 -4.950392 8 C s 14 3.902515 1 C s
74 -3.299642 3 C py 161 2.991901 6 C py
160 -2.868443 6 C px 342 -2.587024 15 H s
103 2.564372 4 C py 188 -2.233371 7 C s
Vector 43 Occ=0.000000D+00 E= 9.730200D-02
MO Center= -1.8D+00, 1.4D+00, -5.9D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.376652 1 C s 302 -3.008240 11 H s
274 -2.607500 10 S s 72 -2.403182 3 C s
217 1.677014 8 C s 362 1.608022 17 H s
332 -1.343512 14 H s 103 1.292672 4 C py
188 1.236209 7 C s 219 1.025015 8 C py
Vector 44 Occ=0.000000D+00 E= 1.076516D-01
MO Center= 1.5D+00, 1.8D+00, 1.2D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.263121 3 C s 217 -6.458895 8 C s
159 5.866067 6 C s 342 -4.393956 15 H s
332 -3.746771 14 H s 103 3.351347 4 C py
131 3.282907 5 C px 188 -3.119202 7 C s
160 -2.678186 6 C px 74 -2.585447 3 C py
Vector 45 Occ=0.000000D+00 E= 1.229957D-01
MO Center= 2.3D+00, -2.1D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 3.198768 10 S s 342 -2.543186 15 H s
275 -1.701177 10 S px 131 1.649876 5 C px
188 -1.622310 7 C s 276 1.556618 10 S py
217 -1.502275 8 C s 132 1.379833 5 C py
352 1.348819 16 H s 133 1.268422 5 C pz
Vector 46 Occ=0.000000D+00 E= 1.282089D-01
MO Center= -9.5D-01, 1.7D+00, -3.6D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.872369 1 C s 342 -4.467361 15 H s
332 4.202113 14 H s 274 -3.883634 10 S s
302 3.536522 11 H s 159 3.417715 6 C s
73 3.022120 3 C px 16 -2.897832 1 C py
312 -2.873566 12 H s 131 2.532694 5 C px
Vector 47 Occ=0.000000D+00 E= 1.318451D-01
MO Center= 3.0D-01, -1.1D+00, -2.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.268342 6 C s 352 -6.049122 16 H s
190 -5.415439 7 C py 103 4.537199 4 C py
274 4.476050 10 S s 161 4.368538 6 C py
332 -3.912355 14 H s 342 3.651597 15 H s
217 -3.367479 8 C s 131 -3.126337 5 C px
Vector 48 Occ=0.000000D+00 E= 1.377879D-01
MO Center= -1.5D+00, 7.9D-01, 6.3D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.744013 6 C s 274 -4.331946 10 S s
302 -4.086493 11 H s 312 4.048566 12 H s
332 3.456879 14 H s 16 2.570267 1 C py
14 -2.246743 1 C s 160 2.201060 6 C px
352 -2.187526 16 H s 103 -2.168719 4 C py
Vector 49 Occ=0.000000D+00 E= 1.423771D-01
MO Center= -2.2D+00, 9.7D-01, -2.4D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 4.753287 13 H s 159 2.411344 6 C s
312 -2.162759 12 H s 274 -2.040796 10 S s
302 -1.912321 11 H s 14 -1.701810 1 C s
72 1.696684 3 C s 332 1.626967 14 H s
217 -1.417620 8 C s 16 1.273450 1 C py
Vector 50 Occ=0.000000D+00 E= 1.503264D-01
MO Center= 1.5D+00, -6.2D-01, 1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.829266 5 C px 342 -1.435386 15 H s
275 1.188182 10 S px 332 1.150312 14 H s
322 1.101728 13 H s 160 -1.021354 6 C px
72 0.892859 3 C s 103 -0.745048 4 C py
102 -0.694396 4 C px 104 0.663059 4 C pz
Vector 51 Occ=0.000000D+00 E= 1.544643D-01
MO Center= 7.6D-01, -1.3D+00, 2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.876245 6 C s 352 -6.452771 16 H s
274 5.284619 10 S s 190 -4.709721 7 C py
161 4.416245 6 C py 132 4.375904 5 C py
101 -4.252334 4 C s 130 4.262935 5 C s
102 -3.716302 4 C px 160 -3.522185 6 C px
Vector 52 Occ=0.000000D+00 E= 1.608290D-01
MO Center= -9.8D-01, 1.3D+00, -4.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.043058 3 C s 217 -4.895623 8 C s
14 -2.819444 1 C s 188 -2.743611 7 C s
101 2.526429 4 C s 332 2.423805 14 H s
73 -2.105131 3 C px 15 -2.043807 1 C px
131 1.933813 5 C px 130 -1.919867 5 C s
Vector 53 Occ=0.000000D+00 E= 1.710192D-01
MO Center= 8.1D-01, -5.4D-01, 4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.064496 10 S s 161 5.537042 6 C py
160 -5.506322 6 C px 217 -4.466555 8 C s
162 -3.515376 6 C pz 342 -3.330675 15 H s
188 -2.741850 7 C s 133 2.149186 5 C pz
190 -2.001114 7 C py 72 1.925997 3 C s
Vector 54 Occ=0.000000D+00 E= 1.803907D-01
MO Center= 1.9D+00, -1.0D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.535188 8 C s 342 6.484198 15 H s
274 -5.004667 10 S s 160 4.968921 6 C px
159 -4.792539 6 C s 188 4.528676 7 C s
72 -4.452464 3 C s 131 -4.062471 5 C px
332 -3.835323 14 H s 132 -3.370786 5 C py
Vector 55 Occ=0.000000D+00 E= 1.904074D-01
MO Center= 5.8D-01, -1.7D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 7.946089 3 C py 217 7.949630 8 C s
159 -6.552244 6 C s 14 -5.475749 1 C s
103 -5.254183 4 C py 160 3.894373 6 C px
73 -3.862265 3 C px 131 -3.867974 5 C px
161 -3.802163 6 C py 188 3.778739 7 C s
Vector 56 Occ=0.000000D+00 E= 1.915745D-01
MO Center= -1.2D-01, 5.1D-01, 4.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.792197 10 S s 161 6.671789 6 C py
160 -5.156363 6 C px 72 -3.858802 3 C s
275 -3.316358 10 S px 312 -2.988780 12 H s
101 -2.908042 4 C s 159 -2.863799 6 C s
322 2.854698 13 H s 162 -2.407063 6 C pz
Vector 57 Occ=0.000000D+00 E= 2.017501D-01
MO Center= -4.3D-01, 2.1D-01, -3.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 17.598248 10 S s 159 -10.380389 6 C s
161 7.042491 6 C py 160 -5.749024 6 C px
162 -4.255610 6 C pz 275 -4.132000 10 S px
362 -3.981673 17 H s 322 -3.559218 13 H s
74 3.507335 3 C py 312 3.445159 12 H s
Vector 58 Occ=0.000000D+00 E= 2.076268D-01
MO Center= 1.1D+00, -7.1D-01, 9.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 18.138533 10 S s 217 -10.373715 8 C s
160 -8.951096 6 C px 161 7.713924 6 C py
188 -7.013065 7 C s 72 6.132948 3 C s
162 -5.225614 6 C pz 275 -4.952790 10 S px
362 -4.089707 17 H s 74 -3.198806 3 C py
Vector 59 Occ=0.000000D+00 E= 2.128393D-01
MO Center= -7.1D-01, 2.1D-01, -2.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.448166 8 C s 72 -8.846828 3 C s
188 6.254845 7 C s 219 5.404876 8 C py
74 4.410630 3 C py 159 -4.095730 6 C s
302 -4.001684 11 H s 274 -3.678197 10 S s
130 3.474813 5 C s 332 -2.771059 14 H s
Vector 60 Occ=0.000000D+00 E= 2.166158D-01
MO Center= 6.5D-01, 1.4D+00, 6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.470575 6 C s 217 -27.334860 8 C s
72 22.359880 3 C s 74 -13.851269 3 C py
188 -12.560996 7 C s 103 9.409291 4 C py
160 -8.296071 6 C px 219 -6.494049 8 C py
342 -6.473966 15 H s 14 6.142547 1 C s
Vector 61 Occ=0.000000D+00 E= 2.190103D-01
MO Center= -3.2D-01, -2.2D-01, 5.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.117172 8 C s 159 -12.734805 6 C s
72 -9.837048 3 C s 274 -9.386012 10 S s
188 9.159795 7 C s 160 7.298982 6 C px
74 6.789857 3 C py 14 5.489653 1 C s
161 -5.445050 6 C py 219 5.179776 8 C py
Vector 62 Occ=0.000000D+00 E= 2.229708D-01
MO Center= 6.8D-01, 3.4D-02, -3.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.042180 6 C s 217 -14.008227 8 C s
274 12.419944 10 S s 14 12.032469 1 C s
101 -11.814772 4 C s 132 10.294849 5 C py
74 -10.183855 3 C py 102 -9.835249 4 C px
161 8.086202 6 C py 160 -6.828123 6 C px
Vector 63 Occ=0.000000D+00 E= 2.294355D-01
MO Center= -8.8D-01, -2.6D-02, -5.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.717190 1 C s 217 6.439352 8 C s
159 -5.360776 6 C s 72 -5.023862 3 C s
103 -4.342603 4 C py 322 -3.928941 13 H s
332 3.527345 14 H s 246 -3.497033 9 O s
218 -3.334541 8 C px 342 3.174770 15 H s
Vector 64 Occ=0.000000D+00 E= 2.363362D-01
MO Center= 7.1D-02, 4.0D-01, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.795627 6 C s 217 -14.755079 8 C s
74 -7.900037 3 C py 132 5.911627 5 C py
188 -5.921631 7 C s 72 5.863210 3 C s
101 -5.510494 4 C s 131 -4.713269 5 C px
73 -3.854777 3 C px 191 -3.731555 7 C pz
Vector 65 Occ=0.000000D+00 E= 2.413023D-01
MO Center= -2.9D-01, -6.7D-01, 4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.022552 6 C s 74 -8.541557 3 C py
217 -8.498657 8 C s 190 -7.998173 7 C py
352 -7.841032 16 H s 274 5.533341 10 S s
101 -4.593465 4 C s 132 3.794987 5 C py
189 -3.471486 7 C px 161 3.372239 6 C py
Vector 66 Occ=0.000000D+00 E= 2.479034D-01
MO Center= 4.2D-01, 8.6D-01, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.158954 6 C s 101 -6.322674 4 C s
131 -6.020529 5 C px 103 5.717661 4 C py
14 -5.195598 1 C s 132 4.627343 5 C py
217 -4.622989 8 C s 104 -4.588999 4 C pz
332 -3.956408 14 H s 73 -3.720998 3 C px
Vector 67 Occ=0.000000D+00 E= 2.500343D-01
MO Center= -4.2D-01, 1.2D+00, 2.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.923707 10 S s 14 -12.526901 1 C s
72 10.004302 3 C s 217 -9.535032 8 C s
161 9.248830 6 C py 160 -9.020673 6 C px
73 -8.554398 3 C px 103 6.932150 4 C py
342 6.727957 15 H s 188 -5.951477 7 C s
Vector 68 Occ=0.000000D+00 E= 2.555154D-01
MO Center= 2.2D-01, -1.5D-01, -7.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.418924 6 C s 72 -8.984568 3 C s
101 -8.894094 4 C s 132 8.779118 5 C py
160 7.713483 6 C px 274 -7.635961 10 S s
190 7.396676 7 C py 352 6.605028 16 H s
162 5.686408 6 C pz 161 -5.500312 6 C py
Vector 69 Occ=0.000000D+00 E= 2.613715D-01
MO Center= -8.6D-01, 7.0D-01, -2.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.230550 3 C s 14 -7.763794 1 C s
16 6.339462 1 C py 302 -6.258910 11 H s
103 -5.545339 4 C py 332 5.558283 14 H s
352 -5.447728 16 H s 131 5.099394 5 C px
217 -5.033012 8 C s 101 4.757930 4 C s
Vector 70 Occ=0.000000D+00 E= 2.679383D-01
MO Center= 2.1D-01, 5.3D-01, 1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.124118 3 C s 159 -42.367941 6 C s
101 36.383708 4 C s 130 -27.995469 5 C s
132 -27.599177 5 C py 102 25.201982 4 C px
188 -14.680670 7 C s 104 14.261899 4 C pz
131 11.789679 5 C px 160 -11.787552 6 C px
Vector 71 Occ=0.000000D+00 E= 2.723004D-01
MO Center= 2.6D-01, -5.2D-01, 5.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.383627 3 C s 217 -18.356819 8 C s
274 12.515467 10 S s 188 -11.764744 7 C s
101 7.039564 4 C s 130 -6.621041 5 C s
161 6.418900 6 C py 190 -6.442372 7 C py
162 -6.104921 6 C pz 160 -5.701666 6 C px
Vector 72 Occ=0.000000D+00 E= 2.777787D-01
MO Center= -6.6D-01, 1.0D+00, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.636120 6 C s 217 -27.684534 8 C s
132 15.183396 5 C py 72 12.711982 3 C s
101 -11.828339 4 C s 188 -11.796002 7 C s
102 -10.960471 4 C px 274 8.665050 10 S s
73 -8.548558 3 C px 104 -7.778040 4 C pz
Vector 73 Occ=0.000000D+00 E= 2.795419D-01
MO Center= 1.3D-01, -7.0D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.829724 3 C s 217 -8.583377 8 C s
160 -7.237661 6 C px 188 -5.088433 7 C s
274 5.045036 10 S s 190 -4.177900 7 C py
352 -4.063978 16 H s 101 3.389149 4 C s
161 3.149604 6 C py 322 -3.155518 13 H s
Vector 74 Occ=0.000000D+00 E= 2.864468D-01
MO Center= -1.0D-01, 2.4D-01, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.775445 3 C s 217 -12.054625 8 C s
188 -8.312222 7 C s 130 -6.998631 5 C s
75 -6.768691 3 C pz 104 6.480960 4 C pz
274 6.371398 10 S s 219 -5.635740 8 C py
190 4.500478 7 C py 101 4.215101 4 C s
Vector 75 Occ=0.000000D+00 E= 2.907664D-01
MO Center= -9.5D-01, 7.9D-01, -5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.150509 3 C s 217 -18.342007 8 C s
188 -10.421202 7 C s 130 -8.607091 5 C s
132 -7.785859 5 C py 74 -7.591333 3 C py
101 7.511313 4 C s 159 6.695876 6 C s
219 -6.311156 8 C py 14 4.767741 1 C s
Vector 76 Occ=0.000000D+00 E= 2.980031D-01
MO Center= -5.8D-03, 5.4D-01, -4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.010311 6 C s 72 16.388947 3 C s
101 11.712119 4 C s 130 -10.083310 5 C s
103 -9.796673 4 C py 219 -7.787596 8 C py
74 6.996210 3 C py 160 -6.868740 6 C px
102 6.552564 4 C px 274 6.162618 10 S s
Vector 77 Occ=0.000000D+00 E= 3.032786D-01
MO Center= -1.1D+00, 3.4D-01, -4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 6.931980 8 C pz 162 6.315340 6 C pz
191 -6.255038 7 C pz 75 -6.095695 3 C pz
322 4.925885 13 H s 104 4.883658 4 C pz
274 -4.882487 10 S s 73 4.531570 3 C px
132 -3.888507 5 C py 190 -3.789458 7 C py
Vector 78 Occ=0.000000D+00 E= 3.145646D-01
MO Center= -8.5D-01, 1.1D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.173827 3 C s 217 -5.752530 8 C s
274 4.608028 10 S s 220 -4.313767 8 C pz
188 -4.139914 7 C s 219 -3.330996 8 C py
130 -3.115689 5 C s 191 2.709128 7 C pz
160 -2.623101 6 C px 101 2.336452 4 C s
Vector 79 Occ=0.000000D+00 E= 3.184885D-01
MO Center= 9.3D-02, -1.9D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 56.992147 3 C s 101 31.279798 4 C s
217 -29.008227 8 C s 130 -23.340009 5 C s
132 -20.899413 5 C py 188 -18.300651 7 C s
274 -17.213054 10 S s 219 -17.086829 8 C py
102 14.754500 4 C px 161 -12.759947 6 C py
Vector 80 Occ=0.000000D+00 E= 3.346360D-01
MO Center= -1.5D-01, 3.6D-01, -3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 40.075079 6 C s 217 -21.440375 8 C s
274 -14.974771 10 S s 132 13.373603 5 C py
101 -12.279965 4 C s 74 -11.705914 3 C py
102 -11.516048 4 C px 104 -8.871819 4 C pz
160 8.528293 6 C px 188 -7.634472 7 C s
Vector 81 Occ=0.000000D+00 E= 3.434674D-01
MO Center= -8.4D-01, 6.0D-01, -5.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 40.338672 8 C s 72 -31.128661 3 C s
159 -28.495859 6 C s 188 20.811872 7 C s
74 19.015385 3 C py 219 9.563036 8 C py
130 9.410378 5 C s 160 7.797017 6 C px
14 -7.076558 1 C s 191 5.301942 7 C pz
Vector 82 Occ=0.000000D+00 E= 3.502108D-01
MO Center= -1.2D+00, 5.7D-01, -5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.890442 6 C s 101 -22.377327 4 C s
102 -19.779159 4 C px 132 19.412882 5 C py
130 19.151336 5 C s 72 -17.167566 3 C s
161 12.948095 6 C py 104 -11.437924 4 C pz
218 -11.472443 8 C px 74 -8.905765 3 C py
Vector 83 Occ=0.000000D+00 E= 3.558919D-01
MO Center= -1.4D-01, 9.6D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 51.182799 6 C s 217 -43.723055 8 C s
74 -31.486427 3 C py 274 25.592436 10 S s
102 -23.861034 4 C px 101 -22.877973 4 C s
132 20.907004 5 C py 161 20.947390 6 C py
188 -20.300296 7 C s 103 19.340700 4 C py
Vector 84 Occ=0.000000D+00 E= 3.637571D-01
MO Center= 3.8D-01, 1.2D-01, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 30.399166 10 S s 72 24.484070 3 C s
160 -22.282701 6 C px 217 -18.235518 8 C s
159 -15.889280 6 C s 188 -15.440536 7 C s
162 -14.480100 6 C pz 161 13.931408 6 C py
130 -11.757191 5 C s 73 -10.538040 3 C px
Vector 85 Occ=0.000000D+00 E= 3.859625D-01
MO Center= -5.8D-01, 1.0D+00, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.041570 3 C s 217 -28.948574 8 C s
159 16.695748 6 C s 188 -15.294647 7 C s
73 -11.280037 3 C px 160 -11.231867 6 C px
274 8.530098 10 S s 74 -8.319459 3 C py
161 7.692739 6 C py 162 -7.524182 6 C pz
Vector 86 Occ=0.000000D+00 E= 3.887634D-01
MO Center= 9.4D-01, -1.1D-01, 5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.017906 6 C s 217 -14.626843 8 C s
14 -10.124466 1 C s 103 8.679414 4 C py
72 8.524176 3 C s 102 -6.725824 4 C px
74 -6.145352 3 C py 132 5.818849 5 C py
130 5.422946 5 C s 161 4.632774 6 C py
Vector 87 Occ=0.000000D+00 E= 4.018429D-01
MO Center= -7.1D-01, 1.8D-01, -4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.841025 1 C s 72 -13.990596 3 C s
159 11.805761 6 C s 73 11.004897 3 C px
274 -10.420411 10 S s 132 9.572071 5 C py
101 -8.974325 4 C s 160 8.256084 6 C px
102 -7.542263 4 C px 190 7.547546 7 C py
Vector 88 Occ=0.000000D+00 E= 4.047834D-01
MO Center= -1.6D-01, 4.3D-01, -3.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.342445 8 C s 274 -22.739008 10 S s
159 -19.487055 6 C s 160 14.641811 6 C px
161 -12.474773 6 C py 188 12.208385 7 C s
72 -11.505649 3 C s 132 -10.788356 5 C py
162 9.156426 6 C pz 102 8.715229 4 C px
Vector 89 Occ=0.000000D+00 E= 4.071198D-01
MO Center= -6.8D-01, 9.3D-01, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.672382 10 S s 161 8.110646 6 C py
160 -7.556704 6 C px 217 -5.606516 8 C s
101 -4.555447 4 C s 190 -4.053657 7 C py
162 -3.448221 6 C pz 132 3.417748 5 C py
130 3.203756 5 C s 159 3.101029 6 C s
Vector 90 Occ=0.000000D+00 E= 4.157262D-01
MO Center= -9.8D-02, -2.7D-01, -7.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.815398 3 C s 101 16.884735 4 C s
217 -13.650606 8 C s 130 -13.094979 5 C s
14 -11.895044 1 C s 188 -11.561485 7 C s
132 -11.004866 5 C py 131 9.905415 5 C px
219 -9.940035 8 C py 160 -9.409598 6 C px
Vector 91 Occ=0.000000D+00 E= 4.184454D-01
MO Center= 9.8D-03, 8.2D-01, -3.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.223111 6 C s 217 -23.720504 8 C s
72 14.063360 3 C s 74 -12.662609 3 C py
132 12.504218 5 C py 188 -11.107419 7 C s
102 -10.305959 4 C px 332 7.477247 14 H s
103 -6.791287 4 C py 104 -6.744559 4 C pz
Vector 92 Occ=0.000000D+00 E= 4.324818D-01
MO Center= 8.2D-01, 7.5D-01, 3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.409382 3 C s 217 -18.035074 8 C s
188 -10.622028 7 C s 159 8.603297 6 C s
103 8.170060 4 C py 274 7.928303 10 S s
74 -6.864996 3 C py 130 -6.597922 5 C s
73 -6.298681 3 C px 160 -5.555414 6 C px
Vector 93 Occ=0.000000D+00 E= 4.368732D-01
MO Center= 1.2D+00, -5.8D-01, 9.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.363725 10 S s 72 9.543514 3 C s
160 -9.199331 6 C px 217 -8.997361 8 C s
161 7.642424 6 C py 73 -6.691472 3 C px
103 5.376485 4 C py 75 -5.076347 3 C pz
188 -4.843525 7 C s 97 4.772468 4 C s
Vector 94 Occ=0.000000D+00 E= 4.401487D-01
MO Center= 9.3D-01, -3.7D-01, 5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.318974 6 C s 72 16.910788 3 C s
101 15.657295 4 C s 102 12.458413 4 C px
132 -11.814948 5 C py 274 -10.915388 10 S s
130 -10.645870 5 C s 161 -8.829374 6 C py
104 7.359175 4 C pz 103 -6.763611 4 C py
Vector 95 Occ=0.000000D+00 E= 4.595326D-01
MO Center= -1.6D+00, -1.2D-01, -1.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.587688 3 C s 217 -19.566557 8 C s
14 14.653790 1 C s 188 -13.586086 7 C s
130 -11.785381 5 C s 101 11.568924 4 C s
160 -10.481527 6 C px 132 -9.400189 5 C py
274 9.271544 10 S s 219 -8.931800 8 C py
Vector 96 Occ=0.000000D+00 E= 4.639192D-01
MO Center= 6.2D-01, -5.6D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.413492 3 C s 101 17.159103 4 C s
130 -15.521634 5 C s 217 -14.355468 8 C s
188 -11.881003 7 C s 132 -11.395350 5 C py
102 11.081293 4 C px 159 -10.963002 6 C s
219 -9.753154 8 C py 104 7.447304 4 C pz
Vector 97 Occ=0.000000D+00 E= 4.649482D-01
MO Center= -1.6D+00, 2.4D-01, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.999890 6 C s 217 -6.012302 8 C s
73 -5.306661 3 C px 103 4.495591 4 C py
220 -4.268866 8 C pz 72 3.420409 3 C s
161 3.337078 6 C py 104 -2.981803 4 C pz
14 -2.836698 1 C s 43 -2.724201 2 O s
Vector 98 Occ=0.000000D+00 E= 4.791213D-01
MO Center= -5.6D-01, -5.0D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.309750 6 C s 217 -20.851345 8 C s
161 13.795303 6 C py 103 13.336417 4 C py
190 -11.580136 7 C py 74 -10.979412 3 C py
274 8.913366 10 S s 72 8.840439 3 C s
352 -8.393313 16 H s 188 -7.588553 7 C s
Vector 99 Occ=0.000000D+00 E= 4.831328D-01
MO Center= -3.7D-01, 4.1D-02, -4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.830734 3 C s 101 11.574812 4 C s
43 -7.765330 2 O s 130 -5.333024 5 C s
190 -5.163216 7 C py 132 -5.121012 5 C py
102 4.896942 4 C px 10 4.618942 1 C s
161 -4.290508 6 C py 352 -4.086180 16 H s
Vector 100 Occ=0.000000D+00 E= 4.855436D-01
MO Center= -1.6D-01, -4.5D-01, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.012997 3 C s 217 -20.286265 8 C s
159 13.191170 6 C s 188 -11.031051 7 C s
274 -11.023504 10 S s 74 -10.317535 3 C py
101 10.224634 4 C s 131 6.711347 5 C px
130 -6.511193 5 C s 246 4.918814 9 O s
Vector 101 Occ=0.000000D+00 E= 4.932445D-01
MO Center= -3.7D-02, 2.7D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -18.193851 8 C s 159 17.251085 6 C s
43 -10.113282 2 O s 188 -9.829600 7 C s
72 8.490025 3 C s 160 -8.274365 6 C px
274 7.733388 10 S s 132 6.909394 5 C py
101 -5.672100 4 C s 219 -5.280030 8 C py
Vector 102 Occ=0.000000D+00 E= 5.158368D-01
MO Center= -1.8D+00, 6.5D-01, -1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 49.894548 3 C s 217 -32.750575 8 C s
188 -21.109510 7 C s 101 19.867233 4 C s
130 -16.550914 5 C s 219 -14.828329 8 C py
160 -12.893228 6 C px 132 -10.383841 5 C py
102 9.379651 4 C px 131 9.404895 5 C px
Vector 103 Occ=0.000000D+00 E= 5.252049D-01
MO Center= 4.3D-01, 1.2D-01, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.924228 3 C s 217 -6.501007 8 C s
131 4.656097 5 C px 159 4.235663 6 C s
188 -3.923723 7 C s 133 3.610144 5 C pz
342 -3.585138 15 H s 219 -3.476468 8 C py
160 -3.448992 6 C px 44 -3.109344 2 O px
Vector 104 Occ=0.000000D+00 E= 5.327084D-01
MO Center= 7.7D-01, -7.8D-01, 8.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -23.901626 8 C s 72 23.505714 3 C s
159 15.158223 6 C s 188 -12.745145 7 C s
74 -8.106118 3 C py 219 -6.556010 8 C py
130 -6.394612 5 C s 190 -5.899787 7 C py
101 5.206873 4 C s 160 -4.187487 6 C px
Vector 105 Occ=0.000000D+00 E= 5.456026D-01
MO Center= 5.0D-01, -7.5D-01, 1.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.800852 3 C s 217 -13.561521 8 C s
188 -8.833569 7 C s 219 -6.997221 8 C py
103 -6.496957 4 C py 130 -5.582470 5 C s
101 5.341314 4 C s 274 4.206072 10 S s
160 -4.058617 6 C px 332 3.454879 14 H s
Vector 106 Occ=0.000000D+00 E= 5.517725D-01
MO Center= 1.4D+00, -1.3D+00, 9.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.895354 3 C s 217 -18.714852 8 C s
159 15.757940 6 C s 74 -11.507959 3 C py
188 -9.293534 7 C s 274 -7.300466 10 S s
14 5.460886 1 C s 101 5.286585 4 C s
131 5.075512 5 C px 219 -4.458718 8 C py
Vector 107 Occ=0.000000D+00 E= 5.730323D-01
MO Center= -1.8D+00, 1.3D+00, -8.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.666977 5 C s 75 4.256034 3 C pz
220 -3.470134 8 C pz 159 3.276038 6 C s
191 2.404164 7 C pz 14 2.259416 1 C s
74 -2.239613 3 C py 15 1.864815 1 C px
104 -1.831278 4 C pz 72 -1.802402 3 C s
Vector 108 Occ=0.000000D+00 E= 5.780109D-01
MO Center= 7.2D-01, -6.3D-01, 6.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.005974 6 C s 217 -18.233010 8 C s
74 -10.491397 3 C py 72 9.261792 3 C s
188 -8.022932 7 C s 14 5.770830 1 C s
102 -5.361328 4 C px 73 4.860700 3 C px
155 -4.586776 6 C s 132 4.352693 5 C py
Vector 109 Occ=0.000000D+00 E= 5.819267D-01
MO Center= 3.1D-01, -4.2D-01, 1.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.548906 6 C s 217 -11.567136 8 C s
184 -6.623735 7 C s 72 6.216992 3 C s
188 -5.405333 7 C s 74 -5.009943 3 C py
102 -4.998781 4 C px 126 4.815797 5 C s
160 -4.534522 6 C px 132 4.233986 5 C py
Vector 110 Occ=0.000000D+00 E= 5.874781D-01
MO Center= 2.8D-01, -4.7D-01, 1.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.662878 6 C s 217 -12.590374 8 C s
132 11.830029 5 C py 102 -11.321752 4 C px
74 -10.722937 3 C py 101 -9.176786 4 C s
104 -7.328201 4 C pz 130 6.628420 5 C s
184 5.294336 7 C s 14 5.056854 1 C s
Vector 111 Occ=0.000000D+00 E= 6.000506D-01
MO Center= 9.6D-02, 1.4D-01, 6.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -20.939803 6 C s 72 19.096542 3 C s
101 14.096688 4 C s 132 -13.572823 5 C py
102 10.917514 4 C px 160 -10.411996 6 C px
130 -10.288213 5 C s 274 8.487966 10 S s
126 -7.513185 5 C s 104 7.276448 4 C pz
Vector 112 Occ=0.000000D+00 E= 6.010545D-01
MO Center= 1.3D-01, 3.4D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.153086 3 C s 274 11.740610 10 S s
217 -10.700458 8 C s 160 -10.294975 6 C px
188 -7.961450 7 C s 101 7.359064 4 C s
162 -6.104293 6 C pz 130 -5.998162 5 C s
161 5.175960 6 C py 102 5.018469 4 C px
Vector 113 Occ=0.000000D+00 E= 6.166196D-01
MO Center= 3.8D-01, -1.4D-02, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.271396 10 S s 161 9.449174 6 C py
72 -8.855940 3 C s 97 -8.171467 4 C s
160 -8.039260 6 C px 213 -7.278525 8 C s
159 -6.829603 6 C s 43 6.455036 2 O s
14 6.237863 1 C s 68 -4.765966 3 C s
Vector 114 Occ=0.000000D+00 E= 6.462637D-01
MO Center= -1.3D+00, 1.3D+00, -7.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -12.754084 8 C s 72 12.070867 3 C s
188 -7.727153 7 C s 97 6.838653 4 C s
68 -6.244328 3 C s 130 -6.236422 5 C s
213 -5.358988 8 C s 219 -5.367648 8 C py
126 -4.649183 5 C s 103 -4.606991 4 C py
Vector 115 Occ=0.000000D+00 E= 6.616846D-01
MO Center= 8.4D-01, -2.8D-01, 5.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 16.123042 10 S s 160 -14.067389 6 C px
161 13.190803 6 C py 217 -11.772573 8 C s
162 -8.291620 6 C pz 73 -7.516399 3 C px
184 -7.483375 7 C s 72 6.881859 3 C s
126 -6.914492 5 C s 97 6.817197 4 C s
Vector 116 Occ=0.000000D+00 E= 6.727513D-01
MO Center= 1.4D-01, 9.2D-01, 2.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -3.438614 8 C s 14 3.293469 1 C s
72 2.823366 3 C s 184 -2.815863 7 C s
73 2.147887 3 C px 188 -2.056391 7 C s
162 -1.806558 6 C pz 97 -1.751388 4 C s
219 -1.644186 8 C py 155 1.448829 6 C s
Vector 117 Occ=0.000000D+00 E= 6.769190D-01
MO Center= -1.9D+00, 1.3D+00, -7.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.951040 6 C s 72 7.680485 3 C s
217 -7.283143 8 C s 74 -5.050732 3 C py
274 -4.976929 10 S s 10 4.541513 1 C s
188 -3.422020 7 C s 126 3.153576 5 C s
68 -2.175555 3 C s 11 -2.096767 1 C px
Vector 118 Occ=0.000000D+00 E= 6.844635D-01
MO Center= -1.5D+00, 9.2D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.193825 6 C s 155 5.896423 6 C s
10 5.205967 1 C s 74 -4.724380 3 C py
101 -4.567787 4 C s 132 4.072542 5 C py
72 -3.999535 3 C s 102 -3.960946 4 C px
73 3.507988 3 C px 43 3.416750 2 O s
Vector 119 Occ=0.000000D+00 E= 6.884536D-01
MO Center= -1.7D-01, 2.9D-01, -3.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.524045 3 C s 97 -5.089370 4 C s
72 4.956457 3 C s 217 -4.431372 8 C s
160 -4.333655 6 C px 274 3.463734 10 S s
155 -3.429350 6 C s 126 3.114463 5 C s
161 2.814667 6 C py 267 2.596266 10 S s
Vector 120 Occ=0.000000D+00 E= 6.888563D-01
MO Center= 5.3D-01, -4.0D-01, 3.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.520383 6 C s 72 -7.784842 3 C s
126 -7.421686 5 C s 274 7.256344 10 S s
132 4.942356 5 C py 101 -4.591279 4 C s
184 -4.426592 7 C s 342 -3.840843 15 H s
102 -3.812828 4 C px 161 3.692785 6 C py
Vector 121 Occ=0.000000D+00 E= 7.058960D-01
MO Center= -1.4D+00, 1.3D+00, -1.4D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -23.872105 8 C s 72 22.567466 3 C s
159 13.927039 6 C s 188 -12.944976 7 C s
10 11.657427 1 C s 74 -7.074446 3 C py
219 -7.052120 8 C py 68 -6.832591 3 C s
160 -6.569115 6 C px 130 -5.527163 5 C s
Vector 122 Occ=0.000000D+00 E= 7.091236D-01
MO Center= -2.1D+00, 1.3D+00, -6.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.707826 8 C s 72 17.278204 3 C s
10 10.490859 1 C s 159 9.893226 6 C s
188 -9.697789 7 C s 14 5.957823 1 C s
219 -5.707413 8 C py 74 -5.608744 3 C py
130 -5.275821 5 C s 43 -4.533119 2 O s
Vector 123 Occ=0.000000D+00 E= 7.173550D-01
MO Center= -5.0D-01, 2.9D-01, -3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.066451 3 C s 217 -12.607722 8 C s
130 -7.948225 5 C s 188 -7.832716 7 C s
126 6.950773 5 C s 101 6.600928 4 C s
219 -6.409394 8 C py 97 -6.119226 4 C s
68 -4.905955 3 C s 161 -4.462963 6 C py
Vector 124 Occ=0.000000D+00 E= 7.281741D-01
MO Center= -3.0D-01, -3.2D-01, -3.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.536077 8 C s 72 16.729443 3 C s
159 12.110244 6 C s 188 -8.737469 7 C s
74 -7.287208 3 C py 126 5.449802 5 C s
219 -5.092709 8 C py 10 -4.308754 1 C s
160 -3.867324 6 C px 130 -3.572601 5 C s
Vector 125 Occ=0.000000D+00 E= 7.326445D-01
MO Center= -5.6D-01, 7.4D-01, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -4.658988 8 C s 159 4.333045 6 C s
184 4.103930 7 C s 132 3.834181 5 C py
128 -3.776076 5 C py 131 -3.306948 5 C px
97 3.258812 4 C s 101 -3.251419 4 C s
12 3.083540 1 C py 301 -3.069774 11 H s
Vector 126 Occ=0.000000D+00 E= 7.423506D-01
MO Center= 4.8D-01, 2.0D-01, 2.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 5.059661 10 S s 10 -4.598578 1 C s
14 -4.562923 1 C s 217 -3.702886 8 C s
161 3.423654 6 C py 160 -2.537985 6 C px
162 -2.542769 6 C pz 159 2.205862 6 C s
104 -2.051809 4 C pz 133 1.922069 5 C pz
Vector 127 Occ=0.000000D+00 E= 7.453850D-01
MO Center= -5.5D-01, 9.7D-01, -4.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.170607 6 C s 217 -18.476981 8 C s
102 -11.886560 4 C px 161 11.734905 6 C py
101 -11.063457 4 C s 74 -10.829962 3 C py
103 10.240893 4 C py 132 9.761452 5 C py
274 9.720673 10 S s 14 -9.345605 1 C s
Vector 128 Occ=0.000000D+00 E= 7.506910D-01
MO Center= -6.6D-02, 2.9D-01, -7.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.929022 6 C s 101 -16.876068 4 C s
132 16.863416 5 C py 72 -16.236158 3 C s
102 -15.929327 4 C px 74 -11.703138 3 C py
130 11.702648 5 C s 104 -10.572557 4 C pz
68 -9.635846 3 C s 14 8.963822 1 C s
Vector 129 Occ=0.000000D+00 E= 7.748342D-01
MO Center= -2.6D-01, 1.6D+00, -5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.864386 8 C s 159 -15.059080 6 C s
74 14.292662 3 C py 14 -14.146673 1 C s
10 -10.723270 1 C s 103 -10.425375 4 C py
72 -8.239864 3 C s 188 8.128384 7 C s
160 7.367431 6 C px 161 -6.637231 6 C py
Vector 130 Occ=0.000000D+00 E= 7.767728D-01
MO Center= -5.8D-02, -5.2D-02, -2.7D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.938969 3 C s 217 -13.672437 8 C s
188 -7.891674 7 C s 14 -7.394387 1 C s
160 -7.038333 6 C px 274 5.806050 10 S s
73 -5.380012 3 C px 159 5.332589 6 C s
126 -5.208308 5 C s 219 -4.893068 8 C py
Vector 131 Occ=0.000000D+00 E= 7.874153D-01
MO Center= -3.3D-01, 2.6D-01, -2.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.139241 5 C s 155 -8.581336 6 C s
217 -8.408712 8 C s 274 7.591659 10 S s
72 6.986811 3 C s 160 -6.803755 6 C px
188 -5.435358 7 C s 103 5.156837 4 C py
161 4.280363 6 C py 162 -4.113129 6 C pz
Vector 132 Occ=0.000000D+00 E= 8.015192D-01
MO Center= 6.7D-01, -7.8D-02, 5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.494067 3 C s 217 -20.131310 8 C s
188 -12.659683 7 C s 131 11.465184 5 C px
219 -9.728365 8 C py 160 -8.246783 6 C px
159 7.971681 6 C s 133 7.394038 5 C pz
342 -6.766324 15 H s 190 6.582388 7 C py
Vector 133 Occ=0.000000D+00 E= 8.051381D-01
MO Center= -6.6D-01, 2.0D-01, -4.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.692931 8 C s 159 -19.245614 6 C s
72 -13.701405 3 C s 188 12.152885 7 C s
74 12.030454 3 C py 213 12.052389 8 C s
14 -11.104753 1 C s 10 -9.170931 1 C s
184 -8.907505 7 C s 274 -8.662035 10 S s
Vector 134 Occ=0.000000D+00 E= 8.107412D-01
MO Center= 4.6D-01, 1.0D-01, 2.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 12.785177 10 S s 161 11.512165 6 C py
213 9.109222 8 C s 160 -8.610292 6 C px
97 8.144413 4 C s 155 -6.718294 6 C s
68 -6.633627 3 C s 103 6.079009 4 C py
73 -5.715031 3 C px 14 -5.613353 1 C s
Vector 135 Occ=0.000000D+00 E= 8.208633D-01
MO Center= -5.7D-02, 2.8D-01, 2.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.684658 4 C s 68 -7.613206 3 C s
155 -6.375938 6 C s 213 6.365456 8 C s
274 4.231732 10 S s 190 4.164488 7 C py
72 -3.964558 3 C s 128 -3.808159 5 C py
73 -3.780768 3 C px 10 -3.478613 1 C s
Vector 136 Occ=0.000000D+00 E= 8.235581D-01
MO Center= 1.3D-01, 7.5D-02, -3.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.553478 4 C s 68 -6.123605 3 C s
126 5.985560 5 C s 190 4.992924 7 C py
213 3.794014 8 C s 267 -3.591863 10 S s
157 -3.277738 6 C py 217 3.011463 8 C s
155 -2.848363 6 C s 161 -2.843706 6 C py
Vector 137 Occ=0.000000D+00 E= 8.375874D-01
MO Center= 1.6D-01, -8.2D-02, 8.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.381734 8 C s 274 9.375363 10 S s
161 8.299461 6 C py 72 -7.775620 3 C s
101 -7.550996 4 C s 126 -7.237487 5 C s
160 -5.126583 6 C px 130 5.043073 5 C s
159 5.009590 6 C s 102 -4.034194 4 C px
Vector 138 Occ=0.000000D+00 E= 8.399088D-01
MO Center= 7.0D-01, -6.5D-02, 4.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 10.187610 10 S s 161 8.587992 6 C py
217 -7.228884 8 C s 159 7.094406 6 C s
213 6.863677 8 C s 160 -5.314651 6 C px
101 -5.256219 4 C s 162 -5.030396 6 C pz
103 3.861450 4 C py 190 -3.635032 7 C py
Vector 139 Occ=0.000000D+00 E= 8.517449D-01
MO Center= 1.9D-01, 2.9D-01, 3.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.463782 3 C s 217 -25.019871 8 C s
188 -14.018206 7 C s 159 13.794977 6 C s
274 12.130953 10 S s 160 -12.012256 6 C px
68 11.662472 3 C s 74 -10.631359 3 C py
155 8.787704 6 C s 161 8.616891 6 C py
Vector 140 Occ=0.000000D+00 E= 8.696417D-01
MO Center= 1.2D+00, -1.1D+00, 7.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.100232 3 C s 184 10.714352 7 C s
217 -10.072491 8 C s 155 -8.999973 6 C s
159 7.994696 6 C s 274 -7.582971 10 S s
213 -6.632102 8 C s 126 5.787393 5 C s
74 -5.208956 3 C py 188 -4.529575 7 C s
Vector 141 Occ=0.000000D+00 E= 8.731496D-01
MO Center= 2.0D-01, -6.3D-01, 2.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.023556 6 C s 217 -5.397625 8 C s
213 5.249183 8 C s 101 -4.909842 4 C s
10 -4.740847 1 C s 102 -4.721831 4 C px
97 -4.566120 4 C s 267 -4.359782 10 S s
74 -4.288457 3 C py 155 -4.249307 6 C s
Vector 142 Occ=0.000000D+00 E= 8.869357D-01
MO Center= -6.6D-02, 5.3D-01, -1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.427202 6 C s 217 -4.519288 8 C s
74 -4.147351 3 C py 10 -3.413750 1 C s
103 2.680723 4 C py 43 2.406269 2 O s
102 -2.303341 4 C px 188 -1.712259 7 C s
161 1.695195 6 C py 97 1.685544 4 C s
Vector 143 Occ=0.000000D+00 E= 9.068838D-01
MO Center= -1.3D+00, 1.5D+00, -7.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -18.229684 6 C s 10 17.914474 1 C s
43 -10.820395 2 O s 102 10.028725 4 C px
74 9.206199 3 C py 132 -8.500115 5 C py
101 8.430137 4 C s 72 6.813929 3 C s
130 -6.778505 5 C s 104 6.558860 4 C pz
Vector 144 Occ=0.000000D+00 E= 9.089711D-01
MO Center= 1.7D-01, 4.2D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.936295 3 C s 155 -9.106219 6 C s
102 4.759854 4 C px 159 -4.642790 6 C s
132 -4.471065 5 C py 97 -4.342348 4 C s
215 -4.079334 8 C py 10 3.853051 1 C s
128 -3.765616 5 C py 131 -3.522263 5 C px
Vector 145 Occ=0.000000D+00 E= 9.381060D-01
MO Center= 6.4D-01, -4.5D-01, 5.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.545588 8 C s 72 -6.204671 3 C s
68 -6.115343 3 C s 10 -5.825063 1 C s
217 5.037293 8 C s 43 4.910505 2 O s
98 -4.725110 4 C px 128 4.160921 5 C py
215 -3.433694 8 C py 70 -3.396894 3 C py
Vector 146 Occ=0.000000D+00 E= 9.425512D-01
MO Center= 4.0D-01, -2.1D-01, 4.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.658638 6 C s 217 -7.520058 8 C s
68 5.256742 3 C s 213 -4.461395 8 C s
10 4.257449 1 C s 98 4.258544 4 C px
72 4.124921 3 C s 126 -3.785494 5 C s
184 3.702517 7 C s 188 -3.349190 7 C s
Vector 147 Occ=0.000000D+00 E= 9.526677D-01
MO Center= 4.9D-01, 9.3D-02, 4.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.882302 8 C s 126 -9.725701 5 C s
184 -9.245321 7 C s 97 8.840740 4 C s
72 -6.386209 3 C s 155 6.319984 6 C s
68 -5.272076 3 C s 10 4.672391 1 C s
217 4.616276 8 C s 130 4.043456 5 C s
Vector 148 Occ=0.000000D+00 E= 9.738451D-01
MO Center= 5.4D-01, -1.1D+00, 8.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.338361 6 C s 217 -14.376518 8 C s
72 9.884581 3 C s 188 -6.714817 7 C s
74 -5.866094 3 C py 68 5.436067 3 C s
43 -4.728446 2 O s 155 -4.726242 6 C s
10 4.416447 1 C s 185 3.300907 7 C px
Vector 149 Occ=0.000000D+00 E= 9.855567D-01
MO Center= 2.5D-01, -4.8D-01, 3.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.294449 8 C s 159 -4.240523 6 C s
72 -4.168946 3 C s 213 3.803408 8 C s
188 3.454384 7 C s 246 -3.186869 9 O s
155 2.812602 6 C s 184 -2.813581 7 C s
74 2.342843 3 C py 216 -2.276157 8 C pz
Vector 150 Occ=0.000000D+00 E= 9.943743D-01
MO Center= -2.6D-01, -6.2D-02, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.319658 3 C s 213 6.937962 8 C s
184 -5.507550 7 C s 217 -3.900113 8 C s
215 -3.628693 8 C py 68 3.492328 3 C s
159 3.324966 6 C s 155 3.071452 6 C s
214 2.709792 8 C px 10 2.612640 1 C s
Vector 151 Occ=0.000000D+00 E= 1.007544D+00
MO Center= -1.9D+00, 1.2D+00, -1.1D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.406956 3 C s 217 -3.745205 8 C s
213 3.562206 8 C s 10 3.527813 1 C s
101 3.507764 4 C s 68 2.962646 3 C s
43 -2.558474 2 O s 188 -2.288047 7 C s
274 -2.270147 10 S s 130 -2.031322 5 C s
Vector 152 Occ=0.000000D+00 E= 1.021850D+00
MO Center= -1.3D-01, 1.4D-01, -1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.545096 3 C s 68 13.620033 3 C s
159 13.330196 6 C s 217 -12.357433 8 C s
97 -7.680751 4 C s 43 -6.879074 2 O s
10 6.592711 1 C s 213 6.525376 8 C s
188 -6.318485 7 C s 74 -5.367297 3 C py
Vector 153 Occ=0.000000D+00 E= 1.029385D+00
MO Center= -1.8D-01, 1.9D-01, -1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.452560 3 C s 217 -9.261886 8 C s
10 7.572115 1 C s 101 6.754147 4 C s
188 -5.948411 7 C s 184 -5.357105 7 C s
43 -5.283483 2 O s 130 -4.357745 5 C s
160 -3.940782 6 C px 132 -3.908517 5 C py
Vector 154 Occ=0.000000D+00 E= 1.045403D+00
MO Center= 3.1D-02, 3.5D-01, 3.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -7.942067 3 C py 68 -7.871666 3 C s
97 7.813619 4 C s 43 7.461096 2 O s
155 6.222814 6 C s 159 -5.978663 6 C s
213 -5.947606 8 C s 98 -4.082900 4 C px
184 -4.095095 7 C s 73 3.976054 3 C px
Vector 155 Occ=0.000000D+00 E= 1.068873D+00
MO Center= 5.6D-01, -2.0D-01, 4.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.545835 3 C s 184 -15.530654 7 C s
217 -14.353944 8 C s 126 11.425978 5 C s
159 10.330781 6 C s 156 -8.477021 6 C px
188 -8.322426 7 C s 157 -7.416047 6 C py
68 6.957291 3 C s 128 -6.264378 5 C py
Vector 156 Occ=0.000000D+00 E= 1.085101D+00
MO Center= -1.4D-01, 4.2D-01, -2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.314750 3 C s 217 -12.677742 8 C s
70 -9.008079 3 C py 97 8.440253 4 C s
188 -8.427130 7 C s 215 -7.947368 8 C py
101 7.804142 4 C s 130 -7.388757 5 C s
213 -7.190381 8 C s 69 -6.111364 3 C px
Vector 157 Occ=0.000000D+00 E= 1.089837D+00
MO Center= -3.2D-01, 3.2D-01, -2.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.994424 3 C s 217 -15.877215 8 C s
101 12.442559 4 C s 130 -11.315113 5 C s
188 -11.299204 7 C s 97 9.632462 4 C s
126 -9.449667 5 C s 132 -8.206785 5 C py
69 -8.025673 3 C px 43 -7.750593 2 O s
Vector 158 Occ=0.000000D+00 E= 1.106484D+00
MO Center= 1.4D-01, -4.7D-02, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.470347 4 C s 215 -6.139554 8 C py
186 5.801036 7 C py 214 -4.868161 8 C px
246 -4.860898 9 O s 10 -4.210478 1 C s
99 -3.998065 4 C py 127 3.817464 5 C px
126 -3.688539 5 C s 98 -3.512292 4 C px
Vector 159 Occ=0.000000D+00 E= 1.140360D+00
MO Center= -7.4D-01, 1.9D-01, -3.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 9.961977 8 C py 213 9.701938 8 C s
70 9.567993 3 C py 97 -7.105321 4 C s
185 -5.941305 7 C px 10 5.204411 1 C s
43 -5.139346 2 O s 157 -4.891801 6 C py
69 4.543018 3 C px 68 -3.916182 3 C s
Vector 160 Occ=0.000000D+00 E= 1.152699D+00
MO Center= -8.8D-01, 7.5D-01, -5.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.745459 3 C s 217 -4.022395 8 C s
214 3.319703 8 C px 246 2.563727 9 O s
188 -2.212910 7 C s 68 -2.165852 3 C s
71 -2.115202 3 C pz 97 1.999401 4 C s
69 -1.817982 3 C px 98 -1.757509 4 C px
Vector 161 Occ=0.000000D+00 E= 1.163440D+00
MO Center= 3.7D-01, 4.4D-01, 1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.296013 5 C s 274 4.975262 10 S s
217 -3.982444 8 C s 160 -3.493400 6 C px
97 -3.426430 4 C s 184 -3.185298 7 C s
155 -3.113330 6 C s 161 2.958222 6 C py
157 -2.742184 6 C py 99 2.602599 4 C py
Vector 162 Occ=0.000000D+00 E= 1.171631D+00
MO Center= -1.2D+00, 8.4D-01, -6.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.303133 7 C s 214 -7.873322 8 C px
68 7.470752 3 C s 97 -6.941866 4 C s
217 5.846930 8 C s 72 -5.715099 3 C s
246 -5.490149 9 O s 216 -5.354774 8 C pz
70 -5.133660 3 C py 213 -4.832888 8 C s
Vector 163 Occ=0.000000D+00 E= 1.182040D+00
MO Center= -4.7D-01, 1.2D+00, -1.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.392112 7 C s 126 4.282449 5 C s
99 3.753631 4 C py 97 -3.493933 4 C s
274 3.490922 10 S s 217 -2.904775 8 C s
159 2.483152 6 C s 161 2.398395 6 C py
160 -2.228364 6 C px 10 -2.180933 1 C s
Vector 164 Occ=0.000000D+00 E= 1.190333D+00
MO Center= -4.4D-01, 7.3D-01, -9.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.865179 3 C s 97 -10.611536 4 C s
155 -8.873996 6 C s 126 6.702275 5 C s
99 6.371757 4 C py 213 -6.202465 8 C s
274 4.770179 10 S s 70 -4.204285 3 C py
184 4.133169 7 C s 161 4.056130 6 C py
Vector 165 Occ=0.000000D+00 E= 1.221765D+00
MO Center= -7.7D-01, 6.0D-01, -4.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.580054 3 C s 43 -2.658046 2 O s
97 -2.379193 4 C s 10 2.200733 1 C s
159 -2.211457 6 C s 217 1.902294 8 C s
213 -1.677958 8 C s 126 1.552563 5 C s
74 1.536589 3 C py 216 -1.414022 8 C pz
Vector 166 Occ=0.000000D+00 E= 1.236098D+00
MO Center= -1.3D+00, 1.4D+00, -7.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.285387 8 C s 68 6.455523 3 C s
159 -5.694039 6 C s 43 -5.285598 2 O s
74 5.150108 3 C py 188 4.709439 7 C s
126 -4.495045 5 C s 72 -4.448057 3 C s
160 3.857885 6 C px 157 3.704165 6 C py
Vector 167 Occ=0.000000D+00 E= 1.241182D+00
MO Center= -1.1D+00, 9.1D-01, -6.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.542865 8 C s 159 -3.322744 6 C s
68 3.204859 3 C s 184 2.624983 7 C s
188 2.554663 7 C s 72 -2.515181 3 C s
160 2.413676 6 C px 274 -2.333563 10 S s
126 2.104682 5 C s 74 1.934454 3 C py
Vector 168 Occ=0.000000D+00 E= 1.259574D+00
MO Center= -2.1D-01, 7.8D-01, -6.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.948841 3 C s 97 -16.744467 4 C s
213 -15.061701 8 C s 155 -14.904948 6 C s
184 13.916798 7 C s 126 11.665142 5 C s
127 -7.347261 5 C px 156 7.001064 6 C px
186 6.256151 7 C py 99 5.966843 4 C py
Vector 169 Occ=0.000000D+00 E= 1.267273D+00
MO Center= -9.0D-01, 1.0D+00, -5.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.876611 5 C s 159 -11.494139 6 C s
184 11.392098 7 C s 155 -10.111336 6 C s
68 9.790663 3 C s 97 -9.041365 4 C s
217 8.539402 8 C s 157 -6.827146 6 C py
186 6.672194 7 C py 102 5.721461 4 C px
Vector 170 Occ=0.000000D+00 E= 1.281891D+00
MO Center= -1.9D+00, 9.6D-01, -1.1D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.348157 7 C s 213 -7.341744 8 C s
72 6.218264 3 C s 155 -3.261554 6 C s
246 3.269814 9 O s 126 3.053923 5 C s
186 3.046523 7 C py 274 -3.049143 10 S s
161 -2.990987 6 C py 101 2.786743 4 C s
Vector 171 Occ=0.000000D+00 E= 1.304410D+00
MO Center= -4.7D-01, -9.6D-02, -2.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.225363 7 C s 126 18.511084 5 C s
155 -16.338365 6 C s 97 -14.534154 4 C s
68 9.574312 3 C s 213 -9.544900 8 C s
186 7.902616 7 C py 99 7.281819 4 C py
214 -6.971760 8 C px 39 6.791997 2 O s
Vector 172 Occ=0.000000D+00 E= 1.308082D+00
MO Center= -7.0D-01, 2.5D-01, -2.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 31.990531 8 C s 155 27.680534 6 C s
97 25.592056 4 C s 126 -25.508533 5 C s
184 -24.464593 7 C s 68 -24.256778 3 C s
186 -11.978522 7 C py 70 11.307944 3 C py
99 -10.903440 4 C py 214 10.336900 8 C px
Vector 173 Occ=0.000000D+00 E= 1.321373D+00
MO Center= -4.9D-01, 4.1D-01, -3.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -7.323288 8 C s 126 6.839095 5 C s
68 4.118435 3 C s 155 -3.520207 6 C s
214 -3.145729 8 C px 157 -2.734832 6 C py
128 -2.690894 5 C py 246 -2.572731 9 O s
97 -2.346089 4 C s 70 -2.274397 3 C py
Vector 174 Occ=0.000000D+00 E= 1.332123D+00
MO Center= 1.3D-03, 1.4D-01, 1.3D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.900964 4 C s 184 -16.416629 7 C s
155 10.140408 6 C s 213 7.254109 8 C s
99 -6.177068 4 C py 68 -5.535621 3 C s
156 -5.482766 6 C px 186 -5.106033 7 C py
126 -4.417444 5 C s 159 4.317357 6 C s
Vector 175 Occ=0.000000D+00 E= 1.354480D+00
MO Center= -1.0D+00, 2.4D-01, -5.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -16.815172 5 C s 72 15.390893 3 C s
217 -12.915972 8 C s 213 11.078678 8 C s
155 10.799177 6 C s 97 8.428562 4 C s
188 -8.274406 7 C s 99 -6.168759 4 C py
127 6.112161 5 C px 68 -5.868308 3 C s
Vector 176 Occ=0.000000D+00 E= 1.368963D+00
MO Center= -6.5D-01, 4.9D-01, -4.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.767116 6 C s 184 -2.766036 7 C s
213 2.776167 8 C s 97 1.803096 4 C s
98 1.710916 4 C px 101 -1.647903 4 C s
10 -1.593222 1 C s 156 -1.533700 6 C px
68 -1.436184 3 C s 70 1.426684 3 C py
Vector 177 Occ=0.000000D+00 E= 1.373312D+00
MO Center= -1.3D+00, 2.4D-01, -9.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.396684 5 C s 217 4.579107 8 C s
213 -4.400650 8 C s 72 -4.301796 3 C s
159 -4.210912 6 C s 155 -3.795642 6 C s
218 2.581336 8 C px 98 -2.542556 4 C px
188 2.326322 7 C s 127 -2.253993 5 C px
Vector 178 Occ=0.000000D+00 E= 1.379488D+00
MO Center= -9.3D-02, -7.5D-02, 3.0D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.974405 4 C s 126 -9.816541 5 C s
184 -8.437731 7 C s 213 7.965573 8 C s
155 -6.440833 6 C s 214 4.987982 8 C px
99 -4.252143 4 C py 10 -4.132603 1 C s
242 3.588563 9 O s 185 3.567161 7 C px
Vector 179 Occ=0.000000D+00 E= 1.382096D+00
MO Center= -4.5D-01, 9.2D-02, -2.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.176748 6 C s 185 -6.491087 7 C px
97 -6.370430 4 C s 10 -6.321574 1 C s
215 5.516456 8 C py 184 5.247881 7 C s
43 4.977294 2 O s 68 -4.907015 3 C s
159 4.809905 6 C s 187 -4.223904 7 C pz
Vector 180 Occ=0.000000D+00 E= 1.404395D+00
MO Center= -4.8D-01, 4.7D-01, -2.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.960877 1 C s 72 6.980203 3 C s
242 -4.254689 9 O s 217 -3.462568 8 C s
130 -3.314455 5 C s 101 3.188691 4 C s
43 -3.031329 2 O s 215 -2.998281 8 C py
185 2.759073 7 C px 188 -2.607628 7 C s
Vector 181 Occ=0.000000D+00 E= 1.413629D+00
MO Center= -4.3D-01, 4.7D-01, -1.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.892720 4 C s 10 -6.963377 1 C s
14 -6.093395 1 C s 72 5.168946 3 C s
242 5.140134 9 O s 98 -5.105932 4 C px
215 4.824227 8 C py 126 4.747898 5 C s
68 -4.346062 3 C s 159 -4.145304 6 C s
Vector 182 Occ=0.000000D+00 E= 1.423799D+00
MO Center= -4.8D-01, 5.0D-01, -1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.242771 3 C s 155 -13.003900 6 C s
159 9.538902 6 C s 217 -8.420865 8 C s
184 7.339021 7 C s 97 -7.262690 4 C s
69 6.728907 3 C px 72 6.528667 3 C s
98 4.665115 4 C px 14 -4.498206 1 C s
Vector 183 Occ=0.000000D+00 E= 1.448037D+00
MO Center= -6.9D-01, 7.2D-01, -3.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.050406 3 C s 213 -9.318663 8 C s
184 7.893059 7 C s 217 6.121981 8 C s
155 -5.107833 6 C s 274 -4.307513 10 S s
188 3.903426 7 C s 72 -3.847800 3 C s
186 3.811928 7 C py 214 -3.730536 8 C px
Vector 184 Occ=0.000000D+00 E= 1.460020D+00
MO Center= -5.7D-01, 3.4D-01, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.364091 3 C s 98 5.885946 4 C px
10 5.209605 1 C s 128 -4.782050 5 C py
39 -4.388617 2 O s 100 3.824971 4 C pz
126 -3.672452 5 C s 14 3.590511 1 C s
155 -3.390386 6 C s 43 -3.373481 2 O s
Vector 185 Occ=0.000000D+00 E= 1.465242D+00
MO Center= 5.9D-01, -5.8D-01, 6.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.930618 5 C s 184 8.750313 7 C s
155 -6.619611 6 C s 274 -5.186849 10 S s
72 4.767191 3 C s 98 -4.133906 4 C px
161 -3.558317 6 C py 101 3.475807 4 C s
186 3.214692 7 C py 127 -3.116921 5 C px
Vector 186 Occ=0.000000D+00 E= 1.473675D+00
MO Center= 4.2D-01, 4.8D-01, 2.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.211345 6 C s 184 -9.156886 7 C s
217 9.080438 8 C s 72 -8.629655 3 C s
10 -6.998703 1 C s 213 -6.981722 8 C s
97 6.896379 4 C s 159 -6.169527 6 C s
98 -5.962694 4 C px 128 5.199663 5 C py
Vector 187 Occ=0.000000D+00 E= 1.480942D+00
MO Center= -9.0D-01, 8.2D-01, -4.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.721358 3 C s 126 19.633200 5 C s
97 -15.733525 4 C s 155 -14.577907 6 C s
184 12.904655 7 C s 213 -10.516941 8 C s
242 -9.723423 9 O s 214 -9.668882 8 C px
70 -8.697621 3 C py 215 -8.234995 8 C py
Vector 188 Occ=0.000000D+00 E= 1.492673D+00
MO Center= -8.2D-01, 5.5D-01, -5.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.611655 4 C s 217 7.714742 8 C s
72 -6.739921 3 C s 213 -6.406595 8 C s
39 5.669821 2 O s 68 -5.673148 3 C s
70 -5.388991 3 C py 188 4.962582 7 C s
184 4.741152 7 C s 274 -3.558945 10 S s
Vector 189 Occ=0.000000D+00 E= 1.500618D+00
MO Center= -5.6D-01, 3.3D-01, -3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.882281 6 C s 184 -14.536746 7 C s
68 -11.689085 3 C s 126 -10.682987 5 C s
213 8.935010 8 C s 70 8.832225 3 C py
214 7.615975 8 C px 186 -6.351343 7 C py
242 5.480971 9 O s 39 -5.297159 2 O s
Vector 190 Occ=0.000000D+00 E= 1.510277D+00
MO Center= 5.9D-01, -4.1D-01, 3.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.767522 7 C s 155 -9.625441 6 C s
68 9.415830 3 C s 126 6.656957 5 C s
97 -6.231390 4 C s 274 5.853459 10 S s
156 4.988651 6 C px 185 4.140082 7 C px
72 -3.533069 3 C s 161 3.428152 6 C py
Vector 191 Occ=0.000000D+00 E= 1.518856D+00
MO Center= -1.8D-01, 1.7D-01, 7.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.203540 4 C s 213 -7.112656 8 C s
126 -6.772468 5 C s 72 -6.291991 3 C s
217 4.821674 8 C s 155 4.190474 6 C s
99 -3.787226 4 C py 127 3.687871 5 C px
185 -3.151206 7 C px 128 -2.976444 5 C py
Vector 192 Occ=0.000000D+00 E= 1.531559D+00
MO Center= -3.3D-01, 1.1D+00, -1.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.423846 7 C s 155 -10.983358 6 C s
72 -9.729227 3 C s 97 7.603577 4 C s
101 -7.067433 4 C s 132 6.260783 5 C py
130 5.576242 5 C s 14 -5.533453 1 C s
159 4.930352 6 C s 213 -4.896194 8 C s
Vector 193 Occ=0.000000D+00 E= 1.533549D+00
MO Center= -2.6D-02, 5.2D-01, -7.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.634718 4 C s 213 -11.780494 8 C s
126 -8.777630 5 C s 155 6.561840 6 C s
99 -6.162189 4 C py 127 5.952325 5 C px
128 -5.072628 5 C py 156 -3.956422 6 C px
39 -3.880847 2 O s 129 3.560884 5 C pz
Vector 194 Occ=0.000000D+00 E= 1.558497D+00
MO Center= 2.3D-01, 6.5D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -16.763852 6 C s 126 16.517369 5 C s
217 -13.124980 8 C s 72 11.188216 3 C s
159 10.405989 6 C s 68 -9.360188 3 C s
74 -7.038802 3 C py 188 -6.648969 7 C s
157 -6.275095 6 C py 128 -4.869838 5 C py
Vector 195 Occ=0.000000D+00 E= 1.576172D+00
MO Center= -8.1D-01, 2.1D-01, -4.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.682481 3 C s 97 -15.470226 4 C s
126 11.335700 5 C s 72 -10.981850 3 C s
217 10.529521 8 C s 157 -9.368202 6 C py
214 -8.607517 8 C px 69 7.867903 3 C px
128 -7.389306 5 C py 213 -7.058786 8 C s
Vector 196 Occ=0.000000D+00 E= 1.580804D+00
MO Center= -2.2D+00, 1.3D+00, -1.3D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.815609 3 C s 217 7.401541 8 C s
97 -7.280427 4 C s 159 -6.475719 6 C s
72 -5.309774 3 C s 188 3.861109 7 C s
126 3.781093 5 C s 320 -3.549719 13 H s
157 -3.418262 6 C py 74 3.389859 3 C py
Vector 197 Occ=0.000000D+00 E= 1.599343D+00
MO Center= -1.5D+00, 1.4D+00, -8.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.302296 6 C s 217 -8.841497 8 C s
74 -6.987976 3 C py 126 6.754301 5 C s
97 -6.070113 4 C s 102 -5.807182 4 C px
128 -5.538107 5 C py 98 5.449510 4 C px
101 -5.154311 4 C s 132 5.177658 5 C py
Vector 198 Occ=0.000000D+00 E= 1.605158D+00
MO Center= 7.8D-02, 6.1D-01, 6.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.620518 3 C s 126 -8.567349 5 C s
217 6.599832 8 C s 159 -5.568885 6 C s
14 -5.283562 1 C s 215 -4.538565 8 C py
184 -4.492574 7 C s 155 4.298294 6 C s
131 -4.088571 5 C px 214 3.930170 8 C px
Vector 199 Occ=0.000000D+00 E= 1.621055D+00
MO Center= -6.4D-01, 9.8D-01, -3.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 15.405993 3 C py 213 11.533826 8 C s
39 -10.738332 2 O s 215 8.909349 8 C py
72 -7.960094 3 C s 217 7.840633 8 C s
98 7.498817 4 C px 128 -6.766142 5 C py
10 6.528166 1 C s 43 -6.448235 2 O s
Vector 200 Occ=0.000000D+00 E= 1.640501D+00
MO Center= -7.4D-01, 5.8D-01, -4.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.766393 1 C s 126 -10.817160 5 C s
155 8.829699 6 C s 242 -7.238248 9 O s
214 -6.494034 8 C px 39 6.159799 2 O s
69 6.080107 3 C px 184 -5.678055 7 C s
216 -4.378398 8 C pz 72 4.330968 3 C s
Vector 201 Occ=0.000000D+00 E= 1.652039D+00
MO Center= -6.4D-01, 7.2D-01, -3.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.028158 1 C s 184 -12.535018 7 C s
159 -10.978775 6 C s 213 7.641231 8 C s
43 -7.043065 2 O s 217 6.219984 8 C s
242 6.057940 9 O s 214 5.869191 8 C px
101 5.618937 4 C s 103 -5.600080 4 C py
Vector 202 Occ=0.000000D+00 E= 1.665777D+00
MO Center= 4.4D-01, 7.9D-02, 4.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.884522 6 C s 102 -3.731309 4 C px
132 3.309781 5 C py 213 3.211872 8 C s
214 3.118625 8 C px 101 -2.789841 4 C s
74 -2.575099 3 C py 186 -2.581854 7 C py
267 -2.498328 10 S s 162 2.215163 6 C pz
Vector 203 Occ=0.000000D+00 E= 1.684842D+00
MO Center= -1.9D-01, -1.5D-01, -2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.176200 1 C s 184 13.164877 7 C s
213 -10.655179 8 C s 159 8.894030 6 C s
14 7.197342 1 C s 267 -6.779364 10 S s
68 6.452588 3 C s 74 -4.898441 3 C py
72 -4.594954 3 C s 101 -4.494493 4 C s
Vector 204 Occ=0.000000D+00 E= 1.690860D+00
MO Center= 1.2D-01, -5.8D-01, -3.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.291856 6 C s 213 17.216477 8 C s
184 -15.475937 7 C s 68 -10.366888 3 C s
97 8.090016 4 C s 217 7.878589 8 C s
267 -7.657187 10 S s 126 -7.082589 5 C s
159 -6.131092 6 C s 160 5.797083 6 C px
Vector 205 Occ=0.000000D+00 E= 1.700652D+00
MO Center= -5.1D-01, 3.1D-01, -2.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.195160 3 C s 184 7.243596 7 C s
97 -7.096014 4 C s 126 6.894229 5 C s
155 -6.532056 6 C s 213 -5.102565 8 C s
72 4.188971 3 C s 10 4.114502 1 C s
43 -3.396963 2 O s 157 -2.889030 6 C py
Vector 206 Occ=0.000000D+00 E= 1.713946D+00
MO Center= -1.3D-01, 1.2D-01, -8.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.722654 4 C s 213 23.668533 8 C s
184 -15.324741 7 C s 126 -15.197691 5 C s
68 -12.886150 3 C s 155 12.410492 6 C s
10 10.551491 1 C s 274 9.578278 10 S s
161 9.306926 6 C py 214 9.203562 8 C px
Vector 207 Occ=0.000000D+00 E= 1.726525D+00
MO Center= -2.4D-01, 7.9D-01, -1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.228464 7 C s 10 10.690864 1 C s
159 -5.336080 6 C s 68 -5.216967 3 C s
6 -4.974158 1 C s 155 -4.647926 6 C s
126 -4.520511 5 C s 215 4.219555 8 C py
213 -4.189307 8 C s 43 -3.628199 2 O s
Vector 208 Occ=0.000000D+00 E= 1.732690D+00
MO Center= -7.7D-01, 1.0D+00, -4.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 27.808808 3 C s 213 -21.936545 8 C s
97 -21.385231 4 C s 184 19.655694 7 C s
126 18.390927 5 C s 10 15.115076 1 C s
155 -14.752040 6 C s 72 13.235737 3 C s
217 -11.447187 8 C s 69 8.777061 3 C px
Vector 209 Occ=0.000000D+00 E= 1.790253D+00
MO Center= 6.7D-02, 9.4D-03, 5.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.203452 7 C s 217 -12.493397 8 C s
155 -12.267680 6 C s 97 -11.650610 4 C s
72 11.081842 3 C s 126 10.506658 5 C s
213 -9.650413 8 C s 68 9.258824 3 C s
159 9.053726 6 C s 215 6.356508 8 C py
Vector 210 Occ=0.000000D+00 E= 1.798520D+00
MO Center= -2.0D+00, 1.6D+00, -1.2D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.273094 1 C s 6 -10.963470 1 C s
97 -10.012486 4 C s 27 -7.390934 1 C dyy
69 6.442485 3 C px 43 -6.399838 2 O s
29 -6.266558 1 C dzz 68 5.372673 3 C s
24 -5.320364 1 C dxx 98 5.106631 4 C px
Vector 211 Occ=0.000000D+00 E= 1.844009D+00
MO Center= -1.1D+00, 5.8D-01, -6.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.542407 3 C s 213 -15.176152 8 C s
70 -9.422934 3 C py 97 -8.932069 4 C s
72 8.871474 3 C s 215 -8.743359 8 C py
155 -8.657863 6 C s 126 8.253693 5 C s
184 7.964295 7 C s 242 -7.451029 9 O s
Vector 212 Occ=0.000000D+00 E= 1.859607D+00
MO Center= 7.5D-01, -4.3D-01, 4.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.353297 3 C s 126 3.917565 5 C s
213 -3.701930 8 C s 217 -3.691459 8 C s
186 3.475368 7 C py 190 3.228208 7 C py
350 3.010887 16 H s 131 2.868151 5 C px
351 2.817128 16 H s 188 -2.482287 7 C s
Vector 213 Occ=0.000000D+00 E= 1.902176D+00
MO Center= 1.3D+00, -1.2D+00, 7.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.156897 3 C s 217 -9.440161 8 C s
188 -5.436253 7 C s 160 -4.254814 6 C px
213 -3.933274 8 C s 159 3.548233 6 C s
128 3.234692 5 C py 219 -3.249527 8 C py
215 -3.186045 8 C py 74 -3.125269 3 C py
Vector 214 Occ=0.000000D+00 E= 1.940883D+00
MO Center= 6.0D-01, -1.3D+00, 3.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.002481 7 C s 155 -6.948510 6 C s
97 -5.867587 4 C s 68 5.228394 3 C s
213 -5.156422 8 C s 156 4.718643 6 C px
185 4.415496 7 C px 214 -3.712777 8 C px
126 3.661312 5 C s 242 -3.465883 9 O s
Vector 215 Occ=0.000000D+00 E= 1.964661D+00
MO Center= 4.8D-01, -9.8D-01, 2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 3.318081 10 S s 97 -2.957230 4 C s
217 -2.703221 8 C s 159 2.422403 6 C s
160 -2.280541 6 C px 161 2.169860 6 C py
200 -2.008915 7 C dxz 68 1.885710 3 C s
281 -1.733485 10 S px 184 1.566997 7 C s
Vector 216 Occ=0.000000D+00 E= 1.983211D+00
MO Center= -1.1D+00, 8.4D-02, -7.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.141288 10 S s 10 -1.769004 1 C s
97 -1.653028 4 C s 14 -1.528736 1 C s
231 -1.510552 8 C dyz 68 1.397859 3 C s
198 -1.260284 7 C dxx 39 1.233030 2 O s
126 1.200022 5 C s 70 -1.127909 3 C py
Vector 217 Occ=0.000000D+00 E= 2.038394D+00
MO Center= 9.7D-01, -8.2D-01, 6.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.231900 8 C s 184 -6.416976 7 C s
70 5.486019 3 C py 126 5.248994 5 C s
157 -5.107721 6 C py 215 4.622432 8 C py
217 4.550291 8 C s 72 -4.328566 3 C s
185 -4.198364 7 C px 128 -3.911877 5 C py
Vector 218 Occ=0.000000D+00 E= 2.068286D+00
MO Center= 4.0D-01, -1.8D-01, 2.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.831993 6 C s 274 -4.350925 10 S s
155 4.108120 6 C s 184 -4.001842 7 C s
217 -3.857652 8 C s 72 3.713102 3 C s
126 -3.403256 5 C s 157 3.006471 6 C py
340 2.747903 15 H s 142 -2.670575 5 C dxz
Vector 219 Occ=0.000000D+00 E= 2.077578D+00
MO Center= -3.3D-02, 7.1D-02, -9.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.934972 7 C s 159 5.446708 6 C s
155 4.629570 6 C s 274 -3.882867 10 S s
68 -3.849535 3 C s 213 3.770896 8 C s
156 -2.620140 6 C px 340 2.603054 15 H s
186 -2.539964 7 C py 74 -2.397215 3 C py
Vector 220 Occ=0.000000D+00 E= 2.095377D+00
MO Center= 5.7D-01, 1.5D-01, 3.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.287661 6 C dxy 155 6.067456 6 C s
217 -5.288067 8 C s 184 -4.872770 7 C s
72 4.558862 3 C s 173 3.966610 6 C dyz
126 -3.890387 5 C s 141 3.841072 5 C dxy
159 3.791612 6 C s 340 -3.554605 15 H s
Vector 221 Occ=0.000000D+00 E= 2.126085D+00
MO Center= -5.1D-03, 3.3D-02, -2.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.008754 6 C dxy 213 -5.341075 8 C s
340 -4.760992 15 H s 70 -4.636630 3 C py
141 3.733868 5 C dxy 173 3.582912 6 C dyz
350 -3.590370 16 H s 199 3.454350 7 C dxy
217 -3.361835 8 C s 155 3.205804 6 C s
Vector 222 Occ=0.000000D+00 E= 2.139966D+00
MO Center= 7.6D-01, 9.5D-01, 5.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -12.365873 5 C s 97 11.400234 4 C s
68 -7.718532 3 C s 155 6.123831 6 C s
99 -5.482139 4 C py 143 -5.019521 5 C dyy
127 4.656661 5 C px 113 4.502992 4 C dxz
213 4.351267 8 C s 184 -3.930649 7 C s
Vector 223 Occ=0.000000D+00 E= 2.193708D+00
MO Center= -1.5D+00, 1.3D+00, -8.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.888452 4 C s 126 -1.730503 5 C s
26 -1.374421 1 C dxz 68 -1.230123 3 C s
217 -1.184733 8 C s 113 1.097273 4 C dxz
170 1.014201 6 C dxy 24 0.996892 1 C dxx
55 -0.926556 2 O dxz 29 -0.919087 1 C dzz
Vector 224 Occ=0.000000D+00 E= 2.252628D+00
MO Center= -6.5D-01, 3.5D-01, -4.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.002972 3 C s 97 8.912122 4 C s
184 -8.821132 7 C s 217 -8.718037 8 C s
126 -8.033599 5 C s 155 7.409719 6 C s
214 6.009172 8 C px 188 -5.684545 7 C s
70 5.124238 3 C py 43 -5.024249 2 O s
Vector 225 Occ=0.000000D+00 E= 2.298982D+00
MO Center= 1.6D+00, -1.2D+00, 8.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -5.285045 15 H s 122 5.241885 5 C s
140 4.681745 5 C dxx 142 4.570823 5 C dxz
172 -4.093753 6 C dyy 114 -3.941111 4 C dyy
159 3.913241 6 C s 93 -3.502984 4 C s
169 -3.310875 6 C dxx 330 3.186997 14 H s
Vector 226 Occ=0.000000D+00 E= 2.353278D+00
MO Center= 8.9D-01, -6.2D-01, 4.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.045878 15 H s 114 3.519885 4 C dyy
140 -3.216580 5 C dxx 330 -3.127030 14 H s
142 -3.062596 5 C dxz 126 2.970317 5 C s
122 -2.824172 5 C s 39 -2.759711 2 O s
97 -2.513942 4 C s 10 2.202450 1 C s
Vector 227 Occ=0.000000D+00 E= 2.375385D+00
MO Center= 6.6D-01, -6.0D-01, 3.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.426763 3 C s 39 4.153165 2 O s
217 -3.738949 8 C s 201 -3.564405 7 C dyy
350 3.095534 16 H s 180 -3.059929 7 C s
227 2.670753 8 C dxx 188 -2.305649 7 C s
155 -2.205340 6 C s 229 2.055654 8 C dxz
Vector 228 Occ=0.000000D+00 E= 2.386306D+00
MO Center= -1.2D+00, 4.0D-01, -7.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.090165 3 C s 39 2.748679 2 O s
86 2.245044 3 C dyz 229 2.200707 8 C dxz
217 -2.083725 8 C s 232 1.688955 8 C dzz
188 -1.494724 7 C s 231 1.440400 8 C dyz
84 -1.391432 3 C dxz 330 -1.383524 14 H s
Vector 229 Occ=0.000000D+00 E= 2.390673D+00
MO Center= 1.9D+00, -1.6D+00, 1.0D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.769941 6 C s 39 2.540358 2 O s
10 -2.510653 1 C s 97 -2.463538 4 C s
126 2.351338 5 C s 155 2.112895 6 C s
213 -2.107525 8 C s 128 2.030200 5 C py
132 1.847175 5 C py 72 -1.773885 3 C s
Vector 230 Occ=0.000000D+00 E= 2.398835D+00
MO Center= -8.9D-02, 4.9D-01, -5.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 6.438953 4 C dyy 330 -6.401283 14 H s
72 5.826813 3 C s 340 4.420627 15 H s
93 3.953518 4 C s 142 -3.422747 5 C dxz
140 -3.056154 5 C dxx 101 2.929996 4 C s
213 2.825881 8 C s 83 2.714584 3 C dxy
Vector 231 Occ=0.000000D+00 E= 2.466440D+00
MO Center= 2.1D+00, -1.9D+00, 1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.433195 7 C s 213 -5.626421 8 C s
156 4.428495 6 C px 159 -4.020687 6 C s
217 3.413487 8 C s 158 3.347883 6 C pz
70 -3.181750 3 C py 155 -2.946875 6 C s
128 2.863994 5 C py 72 -2.669230 3 C s
Vector 232 Occ=0.000000D+00 E= 2.511624D+00
MO Center= 2.1D+00, -1.9D+00, 1.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.938847 5 C s 184 -4.125070 7 C s
97 -2.603199 4 C s 213 2.600532 8 C s
157 -2.068400 6 C py 293 -1.629232 10 S dxx
122 -1.584033 5 C s 214 1.425602 8 C px
281 1.427654 10 S px 140 -1.386680 5 C dxx
Vector 233 Occ=0.000000D+00 E= 2.532926D+00
MO Center= -2.1D-01, 4.8D-01, -1.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.661370 2 O s 159 5.100510 6 C s
230 3.287979 8 C dyy 350 -3.201572 16 H s
85 -3.100150 3 C dyy 201 3.006485 7 C dyy
122 -2.848815 5 C s 93 2.775565 4 C s
103 2.736904 4 C py 83 -2.673113 3 C dxy
Vector 234 Occ=0.000000D+00 E= 2.584020D+00
MO Center= -6.4D-01, 4.7D-02, -3.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.583007 2 O s 83 4.551991 3 C dxy
159 3.488266 6 C s 86 2.925178 3 C dyz
217 -2.880549 8 C s 157 -2.840074 6 C py
229 2.802218 8 C dxz 230 -2.730604 8 C dyy
201 -2.678970 7 C dyy 200 2.567096 7 C dxz
Vector 235 Occ=0.000000D+00 E= 2.688132D+00
MO Center= -2.1D-01, 3.4D-01, -1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.992919 2 O s 70 -3.220859 3 C py
72 2.950092 3 C s 41 -2.890436 2 O py
155 2.883648 6 C s 64 -2.780095 3 C s
350 -2.758890 16 H s 242 -2.617179 9 O s
82 -2.468056 3 C dxx 84 -2.354799 3 C dxz
Vector 236 Occ=0.000000D+00 E= 2.728050D+00
MO Center= -9.9D-01, 6.7D-01, -6.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.482472 4 C s 155 5.395526 6 C s
126 -4.779530 5 C s 83 -4.462741 3 C dxy
330 4.360746 14 H s 184 -4.308997 7 C s
68 -3.970737 3 C s 114 -3.906192 4 C dyy
340 -3.839599 15 H s 213 3.718886 8 C s
Vector 237 Occ=0.000000D+00 E= 2.743794D+00
MO Center= -1.5D+00, 1.3D+00, -8.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.850691 3 C s 97 -5.303440 4 C s
68 4.679059 3 C s 330 -4.369036 14 H s
83 4.287060 3 C dxy 114 4.240818 4 C dyy
213 -3.978654 8 C s 184 3.844480 7 C s
340 3.626097 15 H s 70 -3.482992 3 C py
Vector 238 Occ=0.000000D+00 E= 2.792836D+00
MO Center= 5.3D-01, -6.6D-01, 5.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.578125 10 S s 267 2.394489 10 S s
161 2.260849 6 C py 160 -2.069038 6 C px
126 1.927130 5 C s 360 -1.767495 17 H s
184 -1.596015 7 C s 242 1.556557 9 O s
73 -1.416654 3 C px 155 -1.391545 6 C s
Vector 239 Occ=0.000000D+00 E= 2.808022D+00
MO Center= 5.8D-01, -1.2D+00, 7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.585190 3 C s 126 -3.558092 5 C s
360 2.793081 17 H s 267 -2.647818 10 S s
184 2.500307 7 C s 157 2.342022 6 C py
217 -2.325772 8 C s 156 2.217168 6 C px
97 2.188535 4 C s 242 -1.889669 9 O s
Vector 240 Occ=0.000000D+00 E= 2.822664D+00
MO Center= -9.3D-01, -6.2D-01, -4.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.788962 9 O s 214 4.144881 8 C px
274 -3.543518 10 S s 217 3.209038 8 C s
330 -2.849780 14 H s 114 2.652654 4 C dyy
83 2.604363 3 C dxy 161 -2.562328 6 C py
160 2.532075 6 C px 244 2.534827 9 O py
Vector 241 Occ=0.000000D+00 E= 2.847052D+00
MO Center= -1.5D+00, 1.2D-02, -9.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.326630 9 O s 68 -7.609291 3 C s
228 -5.972281 8 C dxy 214 5.923145 8 C px
83 -5.458966 3 C dxy 184 -4.664848 7 C s
243 4.603179 9 O px 39 -4.468479 2 O s
159 -4.301843 6 C s 97 4.185815 4 C s
Vector 242 Occ=0.000000D+00 E= 2.987703D+00
MO Center= 8.0D-01, 3.8D-01, 5.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.590160 10 S s 157 -1.230531 6 C py
14 -1.209114 1 C s 360 -1.210550 17 H s
156 -1.152276 6 C px 161 1.142963 6 C py
96 1.045588 4 C pz 154 -0.977329 6 C pz
128 -0.958078 5 C py 162 -0.945060 6 C pz
Vector 243 Occ=0.000000D+00 E= 3.009448D+00
MO Center= 8.2D-01, 2.3D-01, 5.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.234793 5 C pz 274 -1.167180 10 S s
340 -1.115826 15 H s 155 1.021720 6 C s
126 -0.928339 5 C s 300 -0.837059 11 H s
121 -0.824696 5 C pz 170 0.777698 6 C dxy
140 0.716488 5 C dxx 183 -0.717027 7 C pz
Vector 244 Occ=0.000000D+00 E= 3.021758D+00
MO Center= -1.6D+00, 2.0D+00, -9.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.813058 3 C s 300 -5.212800 11 H s
217 -5.115923 8 C s 188 -3.264935 7 C s
12 3.121033 1 C py 274 3.098231 10 S s
6 2.911855 1 C s 69 -2.889893 3 C px
97 2.636762 4 C s 10 -2.498756 1 C s
Vector 245 Occ=0.000000D+00 E= 3.040376D+00
MO Center= -4.2D-01, 1.8D-01, -2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.703093 3 C s 68 1.149548 3 C s
67 1.089744 3 C pz 300 -1.048703 11 H s
183 -0.926245 7 C pz 217 -0.893880 8 C s
14 -0.826100 1 C s 160 -0.826877 6 C px
340 -0.792862 15 H s 73 -0.760078 3 C px
Vector 246 Occ=0.000000D+00 E= 3.062734D+00
MO Center= -4.8D-01, -4.3D-02, -2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.258095 8 C pz 274 1.193210 10 S s
213 -1.117947 8 C s 340 -1.080576 15 H s
330 -1.067520 14 H s 99 1.027625 4 C py
72 -0.969071 3 C s 97 -0.948024 4 C s
216 -0.947053 8 C pz 68 0.897765 3 C s
Vector 247 Occ=0.000000D+00 E= 3.073645D+00
MO Center= -3.9D-01, 1.6D+00, -1.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 4.623761 14 H s 97 4.331584 4 C s
72 4.098208 3 C s 43 -3.748932 2 O s
70 3.670658 3 C py 99 -3.632176 4 C py
300 -3.396788 11 H s 39 -2.958700 2 O s
69 -2.948283 3 C px 213 2.879497 8 C s
Vector 248 Occ=0.000000D+00 E= 3.159681D+00
MO Center= -1.8D-01, 2.4D-01, -7.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.218064 8 C s 72 4.913074 3 C s
184 4.885428 7 C s 159 4.482259 6 C s
186 2.720919 7 C py 68 2.699613 3 C s
350 2.679992 16 H s 340 -2.503887 15 H s
126 -2.485342 5 C s 188 -2.467586 7 C s
Vector 249 Occ=0.000000D+00 E= 3.178078D+00
MO Center= 8.9D-02, -1.2D-01, 4.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.147049 7 C s 186 5.036582 7 C py
213 -5.022418 8 C s 68 4.360814 3 C s
214 -4.131629 8 C px 155 -3.883468 6 C s
39 3.787684 2 O s 350 3.754101 16 H s
72 2.769156 3 C s 216 -2.731126 8 C pz
Vector 250 Occ=0.000000D+00 E= 3.219307D+00
MO Center= -1.1D+00, 1.0D+00, -6.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.419254 3 C s 97 -5.828702 4 C s
39 4.126233 2 O s 10 4.045941 1 C s
99 4.063611 4 C py 217 -3.779209 8 C s
72 3.446582 3 C s 159 3.157685 6 C s
126 3.047972 5 C s 330 -2.846705 14 H s
Vector 251 Occ=0.000000D+00 E= 3.239240D+00
MO Center= -5.8D-01, 7.9D-01, -3.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.943928 3 C s 39 4.596007 2 O s
72 4.410807 3 C s 97 -4.317502 4 C s
217 -3.565900 8 C s 43 -3.086195 2 O s
10 2.569583 1 C s 126 2.459555 5 C s
99 2.398282 4 C py 188 -2.166499 7 C s
Vector 252 Occ=0.000000D+00 E= 3.281817D+00
MO Center= -5.4D-01, 6.1D-01, -3.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.789163 2 O s 184 2.622725 7 C s
320 2.591765 13 H s 10 -2.332270 1 C s
213 -1.457847 8 C s 155 -1.428547 6 C s
72 -1.339673 3 C s 186 1.205110 7 C py
14 1.138964 1 C s 300 1.072064 11 H s
Vector 253 Occ=0.000000D+00 E= 3.288103D+00
MO Center= -8.9D-01, 7.3D-01, -4.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.671469 2 O s 10 -3.969326 1 C s
310 3.454732 12 H s 72 -3.112728 3 C s
320 2.980225 13 H s 242 2.631668 9 O s
246 -1.714743 9 O s 14 1.700041 1 C s
6 -1.610416 1 C s 101 -1.532261 4 C s
Vector 254 Occ=0.000000D+00 E= 3.292267D+00
MO Center= -6.8D-02, 4.2D-01, 2.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -2.070375 9 O s 184 1.932199 7 C s
72 1.583088 3 C s 213 -1.580368 8 C s
217 -1.545363 8 C s 97 -1.381528 4 C s
155 -1.355960 6 C s 126 1.333219 5 C s
214 -0.979669 8 C px 310 -0.935711 12 H s
Vector 255 Occ=0.000000D+00 E= 3.304474D+00
MO Center= -2.0D+00, 1.4D+00, -1.3D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.676640 7 C s 213 -3.319520 8 C s
126 2.850122 5 C s 155 -2.584125 6 C s
242 -2.593671 9 O s 97 -2.522420 4 C s
72 2.302677 3 C s 186 1.906406 7 C py
320 -1.636699 13 H s 217 -1.576108 8 C s
Vector 256 Occ=0.000000D+00 E= 3.311872D+00
MO Center= -1.2D+00, 1.0D+00, -6.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.138272 7 C s 213 -3.942580 8 C s
242 -3.678667 9 O s 126 3.432900 5 C s
155 -3.208661 6 C s 97 -2.895252 4 C s
186 2.433048 7 C py 72 2.289201 3 C s
214 -2.097019 8 C px 274 -2.062838 10 S s
Vector 257 Occ=0.000000D+00 E= 3.368346D+00
MO Center= -1.3D-01, 2.5D-01, -5.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.854656 5 C s 97 -6.740740 4 C s
184 4.582186 7 C s 68 4.304630 3 C s
99 3.747943 4 C py 72 3.167927 3 C s
127 -3.051835 5 C px 330 -2.662122 14 H s
122 -2.603241 5 C s 93 2.367379 4 C s
Vector 258 Occ=0.000000D+00 E= 3.417049D+00
MO Center= -9.3D-01, 4.7D-01, -5.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.247237 9 O s 213 2.754626 8 C s
155 -2.526205 6 C s 320 -2.429001 13 H s
310 -2.384497 12 H s 340 2.142296 15 H s
39 -1.970260 2 O s 6 1.888884 1 C s
14 -1.813163 1 C s 72 1.705037 3 C s
Vector 259 Occ=0.000000D+00 E= 3.447435D+00
MO Center= -5.0D-01, 6.3D-01, -2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.515210 8 C s 126 -2.138947 5 C s
242 1.796305 9 O s 184 -1.689224 7 C s
159 -1.576886 6 C s 155 1.433542 6 C s
274 1.266095 10 S s 186 -1.048881 7 C py
216 0.902514 8 C pz 320 -0.882151 13 H s
Vector 260 Occ=0.000000D+00 E= 3.457887D+00
MO Center= -4.5D-02, 3.0D-01, 1.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.330472 9 O s 155 4.802687 6 C s
184 -3.827778 7 C s 213 3.501245 8 C s
186 -3.060262 7 C py 214 2.115456 8 C px
39 1.967866 2 O s 68 -1.747078 3 C s
157 1.727476 6 C py 97 -1.658740 4 C s
Vector 261 Occ=0.000000D+00 E= 3.473160D+00
MO Center= 3.7D-01, 3.3D-01, 2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.627780 6 C s 217 -4.447217 8 C s
72 4.003326 3 C s 155 -4.003098 6 C s
126 3.913744 5 C s 213 -2.784035 8 C s
74 -2.658204 3 C py 68 2.462028 3 C s
330 -2.306172 14 H s 188 -2.185677 7 C s
Vector 262 Occ=0.000000D+00 E= 3.484508D+00
MO Center= -2.1D-01, 6.4D-01, -9.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.714568 3 C s 217 -6.511197 8 C s
97 -5.527442 4 C s 159 5.249000 6 C s
188 -3.243629 7 C s 74 -3.164986 3 C py
155 -3.111955 6 C s 340 2.332033 15 H s
242 2.048736 9 O s 184 1.862615 7 C s
Vector 263 Occ=0.000000D+00 E= 3.491729D+00
MO Center= 1.6D-02, -1.5D-01, 8.5D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.348395 6 C s 72 -2.128417 3 C s
217 2.131337 8 C s 242 1.528725 9 O s
159 -1.223353 6 C s 68 -1.165912 3 C s
188 1.123204 7 C s 196 -1.000562 7 C dyz
185 -0.914220 7 C px 202 0.879249 7 C dyz
Vector 264 Occ=0.000000D+00 E= 3.498829D+00
MO Center= -2.7D-01, 4.6D-02, -1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.197898 6 C s 68 -7.327095 3 C s
242 6.215348 9 O s 97 5.096387 4 C s
184 -3.493751 7 C s 10 -2.631403 1 C s
69 -2.302783 3 C px 217 2.304872 8 C s
98 -2.249401 4 C px 127 2.204165 5 C px
Vector 265 Occ=0.000000D+00 E= 3.519980D+00
MO Center= -3.1D-01, 4.3D-01, -1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.856569 4 C s 184 -3.423240 7 C s
242 3.305537 9 O s 213 2.548017 8 C s
10 -2.353159 1 C s 246 -1.854984 9 O s
69 -1.587029 3 C px 155 -1.438354 6 C s
171 -1.279967 6 C dxz 143 1.186055 5 C dyy
Vector 266 Occ=0.000000D+00 E= 3.547634D+00
MO Center= 2.0D-02, 7.7D-01, 5.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.023899 4 C s 213 -3.087003 8 C s
159 2.565122 6 C s 350 2.447054 16 H s
39 -2.248768 2 O s 217 -2.253546 8 C s
215 -2.214101 8 C py 99 -2.068181 4 C py
127 2.074393 5 C px 10 1.883628 1 C s
Vector 267 Occ=0.000000D+00 E= 3.552575D+00
MO Center= 6.0D-02, 1.4D-01, 5.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.081663 7 C s 242 -1.703243 9 O s
213 -1.590814 8 C s 214 -1.399758 8 C px
97 -0.901555 4 C s 69 0.854599 3 C px
186 0.851993 7 C py 156 0.841727 6 C px
274 -0.717922 10 S s 70 -0.693680 3 C py
Vector 268 Occ=0.000000D+00 E= 3.569316D+00
MO Center= -4.7D-01, 7.3D-01, -2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.710073 7 C s 97 -5.103895 4 C s
213 -4.096870 8 C s 155 -3.854172 6 C s
242 -3.815302 9 O s 68 3.653964 3 C s
214 -3.076454 8 C px 186 2.693011 7 C py
126 2.126077 5 C s 69 1.887998 3 C px
Vector 269 Occ=0.000000D+00 E= 3.571519D+00
MO Center= -2.1D-01, 2.0D-01, -1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.397754 7 C s 242 -6.180375 9 O s
213 -5.787372 8 C s 97 -5.220829 4 C s
186 5.130024 7 C py 214 -5.129166 8 C px
155 -4.666807 6 C s 216 -3.442647 8 C pz
68 3.320631 3 C s 159 -2.654439 6 C s
Vector 270 Occ=0.000000D+00 E= 3.578979D+00
MO Center= -2.2D-01, 3.2D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.737077 4 C s 71 -0.973716 3 C pz
80 0.880981 3 C dyz 231 0.885205 8 C dyz
225 -0.880774 8 C dyz 72 0.873006 3 C s
98 -0.690546 4 C px 184 -0.651378 7 C s
202 -0.629921 7 C dyz 83 0.618183 3 C dxy
Vector 271 Occ=0.000000D+00 E= 3.621504D+00
MO Center= 1.7D-01, -6.4D-03, 1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.224595 5 C s 97 -4.291741 4 C s
213 -3.566193 8 C s 39 3.511225 2 O s
155 -2.657474 6 C s 70 -2.348670 3 C py
214 -2.330809 8 C px 159 -2.284739 6 C s
242 -1.991522 9 O s 122 -1.881589 5 C s
Vector 272 Occ=0.000000D+00 E= 3.638692D+00
MO Center= -1.5D+00, 1.3D+00, -8.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.960293 8 C s 126 -8.269225 5 C s
39 -7.984128 2 O s 155 6.627045 6 C s
184 -6.482187 7 C s 68 -6.296909 3 C s
97 6.019750 4 C s 242 5.731840 9 O s
99 -4.575962 4 C py 70 4.362668 3 C py
Vector 273 Occ=0.000000D+00 E= 3.684208D+00
MO Center= -1.3D+00, 8.4D-01, -7.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.050521 8 C s 39 4.355377 2 O s
126 -4.327144 5 C s 155 3.467739 6 C s
68 -2.944832 3 C s 159 2.844847 6 C s
350 -2.615435 16 H s 184 -2.588874 7 C s
217 -2.407434 8 C s 320 -2.396698 13 H s
Vector 274 Occ=0.000000D+00 E= 3.688755D+00
MO Center= -1.9D+00, 1.4D+00, -1.1D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.166669 8 C s 310 -3.310501 12 H s
126 -3.031624 5 C s 155 2.530146 6 C s
9 2.371006 1 C pz 184 -2.369994 7 C s
70 2.312201 3 C py 320 2.255270 13 H s
68 -2.240517 3 C s 99 -1.983931 4 C py
Vector 275 Occ=0.000000D+00 E= 3.699013D+00
MO Center= -1.5D-01, 1.2D-01, -7.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.167066 6 C s 70 -4.811167 3 C py
39 3.853245 2 O s 217 -3.515516 8 C s
43 3.279566 2 O s 74 -3.283409 3 C py
157 2.949141 6 C py 242 -2.628246 9 O s
102 -2.462010 4 C px 214 -2.452154 8 C px
Vector 276 Occ=0.000000D+00 E= 3.712526D+00
MO Center= 2.7D-01, 1.7D-01, 2.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.292908 6 C s 126 1.234699 5 C s
39 1.104988 2 O s 97 -1.079910 4 C s
115 -0.891122 4 C dyz 232 -0.817556 8 C dzz
155 -0.812012 6 C s 229 -0.790779 8 C dxz
68 0.756679 3 C s 129 -0.721311 5 C pz
Vector 277 Occ=0.000000D+00 E= 3.720400D+00
MO Center= 1.5D-01, 1.6D-01, 1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.041256 3 C s 228 1.045449 8 C dxy
97 -0.902296 4 C s 155 -0.880131 6 C s
231 -0.867679 8 C dyz 138 0.861011 5 C dyz
225 0.856883 8 C dyz 144 -0.775842 5 C dyz
222 -0.687089 8 C dxy 126 0.644819 5 C s
Vector 278 Occ=0.000000D+00 E= 3.741017D+00
MO Center= 6.4D-02, 3.7D-01, 8.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.100860 4 C s 68 14.518589 3 C s
126 10.919801 5 C s 155 -9.578158 6 C s
184 7.628908 7 C s 213 -5.726226 8 C s
99 5.645286 4 C py 69 5.077866 3 C px
214 -4.607420 8 C px 127 -4.213957 5 C px
Vector 279 Occ=0.000000D+00 E= 3.761941D+00
MO Center= 2.3D-01, 1.1D-01, 1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.462359 3 C s 97 -4.537961 4 C s
213 -3.622877 8 C s 126 2.986566 5 C s
155 -2.742004 6 C s 184 2.516045 7 C s
186 2.025822 7 C py 10 1.528959 1 C s
157 -1.434799 6 C py 98 1.425263 4 C px
Vector 280 Occ=0.000000D+00 E= 3.766796D+00
MO Center= -9.8D-02, 3.0D-01, -3.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.113464 6 C s 72 4.034283 3 C s
184 -3.762589 7 C s 217 -2.971016 8 C s
68 2.645695 3 C s 126 -2.280393 5 C s
10 2.211828 1 C s 160 -1.878463 6 C px
188 -1.886644 7 C s 330 -1.792733 14 H s
Vector 281 Occ=0.000000D+00 E= 3.775039D+00
MO Center= -4.8D-02, 3.9D-01, 1.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.475323 6 C s 126 6.333953 5 C s
157 -2.578874 6 C py 159 -2.404988 6 C s
72 -2.186214 3 C s 217 2.174497 8 C s
128 -2.044981 5 C py 97 -1.979128 4 C s
74 1.956661 3 C py 127 -1.959498 5 C px
Vector 282 Occ=0.000000D+00 E= 3.782015D+00
MO Center= -2.9D-02, 4.0D-01, 1.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -12.495828 6 C s 126 11.881635 5 C s
184 7.179523 7 C s 97 -6.955003 4 C s
68 6.829402 3 C s 213 -5.822790 8 C s
157 -4.308848 6 C py 99 4.235117 4 C py
72 -4.015428 3 C s 186 3.926689 7 C py
Vector 283 Occ=0.000000D+00 E= 3.826356D+00
MO Center= -8.5D-02, 5.5D-01, -1.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.430983 8 C s 68 -5.019750 3 C s
184 -4.763089 7 C s 340 -4.153599 15 H s
330 3.900176 14 H s 217 -3.871780 8 C s
39 -3.517022 2 O s 155 2.958830 6 C s
10 2.858561 1 C s 70 2.791934 3 C py
Vector 284 Occ=0.000000D+00 E= 3.851837D+00
MO Center= -1.2D+00, 9.2D-01, -7.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.792138 2 O s 72 5.580125 3 C s
68 5.149182 3 C s 155 -5.165299 6 C s
184 5.111809 7 C s 213 -5.082266 8 C s
126 5.021187 5 C s 97 -4.448953 4 C s
70 -4.063522 3 C py 242 -3.991011 9 O s
Vector 285 Occ=0.000000D+00 E= 3.860906D+00
MO Center= -2.0D-01, 3.3D-01, -7.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.170193 3 C s 213 -6.182822 8 C s
155 -5.340968 6 C s 126 5.299134 5 C s
184 5.133362 7 C s 97 -4.468250 4 C s
72 3.889443 3 C s 39 3.468965 2 O s
214 -3.036292 8 C px 70 -2.891403 3 C py
Vector 286 Occ=0.000000D+00 E= 3.894560D+00
MO Center= 1.5D-01, -3.6D-01, 3.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.743917 8 C s 126 -5.463635 5 C s
68 -5.269558 3 C s 70 4.917337 3 C py
97 4.773291 4 C s 155 4.593403 6 C s
217 4.002504 8 C s 184 -3.899745 7 C s
274 -3.356975 10 S s 39 -3.321509 2 O s
Vector 287 Occ=0.000000D+00 E= 3.901490D+00
MO Center= 1.3D+00, -2.2D+00, 1.6D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.787737 8 C s 159 6.471597 6 C s
217 -4.927777 8 C s 184 4.751985 7 C s
68 4.388203 3 C s 97 -4.115266 4 C s
155 -3.471146 6 C s 126 3.282818 5 C s
101 -2.817341 4 C s 74 -2.463675 3 C py
Vector 288 Occ=0.000000D+00 E= 3.918043D+00
MO Center= 3.6D-01, -1.3D-01, 3.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.467916 5 C s 267 -2.394495 10 S s
157 -1.732321 6 C py 159 1.702768 6 C s
160 1.704764 6 C px 274 -1.540854 10 S s
161 -1.495875 6 C py 266 -1.332096 10 S s
231 -1.291975 8 C dyz 144 1.127715 5 C dyz
Vector 289 Occ=0.000000D+00 E= 3.927843D+00
MO Center= 3.5D-01, -4.8D-01, 4.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.705698 10 S s 68 2.982796 3 C s
266 2.400001 10 S s 159 -2.075920 6 C s
184 1.968906 7 C s 213 -1.720853 8 C s
14 -1.570459 1 C s 157 1.484084 6 C py
160 -1.455606 6 C px 228 1.424434 8 C dxy
Vector 290 Occ=0.000000D+00 E= 3.953839D+00
MO Center= 5.6D-01, -3.9D-01, 4.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.799283 8 C s 217 3.670990 8 C s
184 -3.435320 7 C s 14 -2.719379 1 C s
155 2.595829 6 C s 122 2.550619 5 C s
143 2.481975 5 C dyy 98 -2.339972 4 C px
274 -2.330676 10 S s 156 -2.267877 6 C px
Vector 291 Occ=0.000000D+00 E= 3.967584D+00
MO Center= -2.7D+00, 1.8D+00, -1.5D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.104371 8 C s 159 -0.965114 6 C s
161 -0.714319 6 C py 199 -0.700085 7 C dxy
305 -0.645712 11 H pz 274 -0.637049 10 S s
185 -0.628453 7 C px 103 -0.605631 4 C py
314 0.600749 12 H py 160 0.596916 6 C px
Vector 292 Occ=0.000000D+00 E= 3.977943D+00
MO Center= -2.1D-01, 3.9D-01, 1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.862604 3 C s 213 -9.062153 8 C s
155 -6.889161 6 C s 184 6.826624 7 C s
97 -6.745779 4 C s 126 6.149763 5 C s
70 -4.694591 3 C py 214 -4.324123 8 C px
242 -3.809305 9 O s 186 3.669999 7 C py
Vector 293 Occ=0.000000D+00 E= 3.990393D+00
MO Center= -4.5D-01, -2.1D-01, -9.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 3.794880 8 C py 126 3.395072 5 C s
184 3.138207 7 C s 10 3.113357 1 C s
70 2.873344 3 C py 155 -2.865422 6 C s
97 -2.209735 4 C s 14 2.001773 1 C s
185 -2.005643 7 C px 274 -1.773406 10 S s
Vector 294 Occ=0.000000D+00 E= 4.027844D+00
MO Center= 9.3D-02, -4.5D-01, 4.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.548870 5 C s 155 -3.785798 6 C s
242 3.065480 9 O s 97 -3.020812 4 C s
127 -2.189535 5 C px 266 2.050683 10 S s
170 1.982868 6 C dxy 68 1.841189 3 C s
172 1.811190 6 C dyy 267 1.795000 10 S s
Vector 295 Occ=0.000000D+00 E= 4.086559D+00
MO Center= -2.7D+00, 1.5D+00, -1.5D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.069056 10 S s 217 0.999777 8 C s
160 0.795669 6 C px 323 -0.775119 13 H px
161 -0.653272 6 C py 326 0.653179 13 H px
318 -0.633761 12 H pz 68 0.625257 3 C s
242 -0.622234 9 O s 267 -0.601269 10 S s
Vector 296 Occ=0.000000D+00 E= 4.100914D+00
MO Center= -4.5D-01, 7.7D-01, -2.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.281262 3 C s 155 6.078709 6 C s
68 -5.531254 3 C s 213 5.423910 8 C s
217 -4.947673 8 C s 184 -4.754840 7 C s
126 -3.711223 5 C s 101 3.635779 4 C s
97 3.470321 4 C s 188 -3.483574 7 C s
Vector 297 Occ=0.000000D+00 E= 4.120734D+00
MO Center= 6.1D-01, 9.8D-01, 4.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -8.993500 8 C s 68 8.764283 3 C s
155 -8.421269 6 C s 184 7.342240 7 C s
126 6.430655 5 C s 97 -5.698837 4 C s
70 -3.792295 3 C py 72 3.502116 3 C s
215 -3.139298 8 C py 83 -3.012882 3 C dxy
Vector 298 Occ=0.000000D+00 E= 4.126220D+00
MO Center= 4.1D-01, 8.6D-01, 3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.011441 3 C s 155 -8.845736 6 C s
213 -8.674670 8 C s 184 7.677658 7 C s
126 6.584907 5 C s 97 -6.045078 4 C s
70 -3.542305 3 C py 215 -2.938931 8 C py
83 -2.907964 3 C dxy 99 2.782180 4 C py
Vector 299 Occ=0.000000D+00 E= 4.161675D+00
MO Center= 7.0D-01, -5.4D-01, 4.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.754272 3 C s 213 -4.506160 8 C s
155 -4.456153 6 C s 184 3.770527 7 C s
126 3.321575 5 C s 97 -2.849224 4 C s
70 -1.977582 3 C py 99 1.523864 4 C py
186 1.511747 7 C py 214 -1.492482 8 C px
Vector 300 Occ=0.000000D+00 E= 4.172611D+00
MO Center= 6.9D-01, 9.5D-02, 4.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.986308 6 C px 274 -0.761422 10 S s
267 -0.717829 10 S s 355 0.654136 16 H pz
266 -0.629025 10 S s 217 0.619901 8 C s
72 -0.581153 3 C s 202 -0.575107 7 C dyz
335 -0.575482 14 H pz 358 -0.556147 16 H pz
Vector 301 Occ=0.000000D+00 E= 4.191997D+00
MO Center= -8.5D-01, 1.0D+00, -4.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.273216 3 C s 155 -3.151085 6 C s
97 -2.885279 4 C s 64 -2.593960 3 C s
126 2.198842 5 C s 151 2.207402 6 C s
274 -2.195828 10 S s 72 2.117390 3 C s
180 -2.064359 7 C s 198 -1.903938 7 C dxx
Vector 302 Occ=0.000000D+00 E= 4.225993D+00
MO Center= -4.0D-01, 5.6D-01, -2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.055225 4 C s 184 -8.909481 7 C s
155 7.010238 6 C s 126 -6.193723 5 C s
68 -5.292356 3 C s 213 5.041741 8 C s
114 -4.298780 4 C dyy 330 4.226576 14 H s
93 -3.436036 4 C s 340 -3.012408 15 H s
Vector 303 Occ=0.000000D+00 E= 4.243235D+00
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.860381 4 C s 126 -1.819428 5 C s
68 -1.728722 3 C s 10 -1.559829 1 C s
340 -1.536303 15 H s 184 -1.490027 7 C s
155 1.318475 6 C s 159 1.214001 6 C s
114 -1.182428 4 C dyy 213 1.129911 8 C s
Vector 304 Occ=0.000000D+00 E= 4.260734D+00
MO Center= -3.7D-01, 2.0D-01, -1.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.393401 5 C s 97 -6.423633 4 C s
155 -5.953481 6 C s 184 4.748512 7 C s
159 4.380591 6 C s 213 -3.607027 8 C s
217 -2.781113 8 C s 68 2.704213 3 C s
122 -2.640103 5 C s 99 2.127443 4 C py
Vector 305 Occ=0.000000D+00 E= 4.274777D+00
MO Center= -7.1D-01, 6.1D-01, -3.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.974495 5 C s 97 -4.734466 4 C s
155 -3.761036 6 C s 122 -3.396165 5 C s
68 3.295447 3 C s 340 3.294487 15 H s
350 -3.109691 16 H s 201 2.655417 7 C dyy
213 -2.665058 8 C s 140 -2.492177 5 C dxx
Vector 306 Occ=0.000000D+00 E= 4.289207D+00
MO Center= 5.2D-02, -7.6D-02, 1.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.669519 6 C s 217 -4.138474 8 C s
242 -2.973720 9 O s 184 2.869892 7 C s
267 -2.871148 10 S s 266 -2.752523 10 S s
72 2.457682 3 C s 74 -2.417724 3 C py
68 -2.391369 3 C s 155 -2.230738 6 C s
Vector 307 Occ=0.000000D+00 E= 4.304303D+00
MO Center= -1.2D+00, 6.6D-01, -6.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.829983 6 C s 217 4.847298 8 C s
97 4.394105 4 C s 126 -4.339692 5 C s
72 -3.507005 3 C s 350 2.677054 16 H s
330 2.598938 14 H s 114 -2.565858 4 C dyy
122 2.513032 5 C s 188 2.517332 7 C s
Vector 308 Occ=0.000000D+00 E= 4.322340D+00
MO Center= 1.1D+00, -1.7D-01, 9.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.489732 7 C s 97 -4.918205 4 C s
68 3.837509 3 C s 213 -3.366052 8 C s
266 3.085816 10 S s 267 3.037631 10 S s
159 2.527499 6 C s 161 2.497822 6 C py
128 2.254563 5 C py 217 -2.232035 8 C s
Vector 309 Occ=0.000000D+00 E= 4.359265D+00
MO Center= 4.6D-01, -7.3D-02, 3.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.232122 6 C s 126 7.695690 5 C s
184 6.562976 7 C s 97 -5.685558 4 C s
213 -5.276010 8 C s 180 -4.819162 7 C s
93 4.690526 4 C s 217 -4.700068 8 C s
72 4.659460 3 C s 122 -4.647530 5 C s
Vector 310 Occ=0.000000D+00 E= 4.395354D+00
MO Center= -2.9D-01, -4.6D-02, -1.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.531410 6 C s 217 4.199292 8 C s
159 -3.926732 6 C s 39 3.744518 2 O s
70 -2.882526 3 C py 213 -2.804483 8 C s
184 -2.538493 7 C s 72 -2.263314 3 C s
185 -2.273274 7 C px 340 -2.253502 15 H s
Vector 311 Occ=0.000000D+00 E= 4.428258D+00
MO Center= -1.8D+00, 1.1D+00, -9.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.425849 1 C s 155 3.902174 6 C s
72 3.492468 3 C s 39 -3.157397 2 O s
43 -3.111388 2 O s 14 2.650775 1 C s
126 -2.460075 5 C s 215 2.391334 8 C py
101 2.097384 4 C s 70 1.931259 3 C py
Vector 312 Occ=0.000000D+00 E= 4.467902D+00
MO Center= 2.4D-01, 1.2D-01, 2.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.307476 4 C s 217 -5.815862 8 C s
68 -5.692525 3 C s 72 5.658163 3 C s
155 -3.451851 6 C s 93 -3.375121 4 C s
201 3.103939 7 C dyy 340 -3.090364 15 H s
188 -3.052350 7 C s 350 -2.894386 16 H s
Vector 313 Occ=0.000000D+00 E= 4.489534D+00
MO Center= 7.9D-01, 1.2D+00, 5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -5.753966 5 C py 98 5.682878 4 C px
184 -5.099633 7 C s 70 4.843792 3 C py
72 -3.864754 3 C s 100 3.628225 4 C pz
157 -3.570440 6 C py 156 -3.524775 6 C px
185 -3.086386 7 C px 99 -2.891112 4 C py
Vector 314 Occ=0.000000D+00 E= 4.553026D+00
MO Center= -7.1D-02, -4.8D-01, -6.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.703249 8 C s 340 -5.055085 15 H s
142 4.466854 5 C dxz 72 4.270715 3 C s
159 -4.171947 6 C s 114 -3.872390 4 C dyy
330 3.888982 14 H s 141 3.357104 5 C dxy
101 3.273444 4 C s 185 3.220151 7 C px
Vector 315 Occ=0.000000D+00 E= 4.586300D+00
MO Center= 3.3D-01, -1.7D-02, 2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 4.393581 14 H s 155 3.870697 6 C s
114 -3.815161 4 C dyy 72 -3.545652 3 C s
170 -3.203305 6 C dxy 215 3.129941 8 C py
340 -3.074141 15 H s 185 -2.857773 7 C px
69 2.837215 3 C px 83 -2.767203 3 C dxy
Vector 316 Occ=0.000000D+00 E= 4.646186D+00
MO Center= -1.4D+00, 1.1D+00, -8.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.300185 8 C s 70 3.854360 3 C py
83 3.804649 3 C dxy 10 3.676764 1 C s
228 3.047428 8 C dxy 215 3.018904 8 C py
230 -2.944719 8 C dyy 72 2.604130 3 C s
170 -2.501478 6 C dxy 198 2.447132 7 C dxx
Vector 317 Occ=0.000000D+00 E= 4.725665D+00
MO Center= -6.8D-01, 1.0D+00, -3.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.487170 3 C s 83 -4.898634 3 C dxy
230 4.764409 8 C dyy 93 4.417019 4 C s
122 -4.041418 5 C s 98 3.882366 4 C px
209 3.872069 8 C s 97 -3.755695 4 C s
128 -3.640706 5 C py 64 -3.619358 3 C s
Vector 318 Occ=0.000000D+00 E= 4.879010D+00
MO Center= 4.3D-01, 5.7D-01, 3.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.253950 3 C s 217 -5.972257 8 C s
97 4.699453 4 C s 159 3.537009 6 C s
188 -3.344104 7 C s 184 -3.181920 7 C s
350 2.931351 16 H s 83 2.711830 3 C dxy
160 -2.415901 6 C px 74 -2.394798 3 C py
Vector 319 Occ=0.000000D+00 E= 4.931161D+00
MO Center= 2.8D-01, 6.1D-02, 1.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.463773 15 H s 68 3.532596 3 C s
142 -3.439427 5 C dxz 141 -3.101237 5 C dxy
330 -2.831260 14 H s 114 2.515094 4 C dyy
126 -2.346111 5 C s 43 -2.326330 2 O s
213 2.171773 8 C s 140 -2.069639 5 C dxx
Vector 320 Occ=0.000000D+00 E= 5.130924D+00
MO Center= 4.1D-01, 3.3D-02, 2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.710687 6 C s 217 -3.510211 8 C s
74 -2.546645 3 C py 161 2.317722 6 C py
68 2.287433 3 C s 103 2.291386 4 C py
201 2.258317 7 C dyy 274 2.218129 10 S s
170 2.082579 6 C dxy 184 1.989391 7 C s
Vector 321 Occ=0.000000D+00 E= 5.167223D+00
MO Center= -2.7D+00, 1.6D+00, -1.5D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.183131 1 C pz 22 -1.092675 1 C dyz
72 -1.013624 3 C s 310 -0.842353 12 H s
325 0.722427 13 H pz 320 0.672143 13 H s
19 0.655301 1 C dxy 7 -0.624415 1 C px
313 -0.596108 12 H px 311 0.586208 12 H s
Vector 322 Occ=0.000000D+00 E= 5.207293D+00
MO Center= -1.5D+00, 2.0D+00, -9.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.469953 3 C s 38 1.300283 2 O pz
42 -1.050168 2 O pz 34 -1.016711 2 O pz
217 -1.017189 8 C s 188 -0.738568 7 C s
75 -0.730771 3 C pz 36 -0.717474 2 O px
160 -0.688837 6 C px 46 0.667600 2 O pz
Vector 323 Occ=0.000000D+00 E= 5.230095D+00
MO Center= -2.3D+00, 2.1D+00, -1.4D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.694709 3 C py 39 -1.593577 2 O s
8 -1.516464 1 C py 213 1.409687 8 C s
300 1.176299 11 H s 68 -1.145260 3 C s
215 1.125128 8 C py 16 0.975740 1 C py
304 -0.885722 11 H py 320 -0.826709 13 H s
Vector 324 Occ=0.000000D+00 E= 5.234735D+00
MO Center= 2.7D-01, -3.2D-01, 1.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.863895 3 C s 217 -2.613116 8 C s
188 -1.827671 7 C s 182 -1.426354 7 C py
219 -1.423844 8 C py 101 1.393128 4 C s
131 1.269754 5 C px 211 -1.210290 8 C py
94 -1.191658 4 C px 190 1.128737 7 C py
Vector 325 Occ=0.000000D+00 E= 5.301616D+00
MO Center= -6.4D-02, 7.0D-01, 1.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.307514 3 C s 217 -3.071066 8 C s
114 2.910513 4 C dyy 142 -2.281841 5 C dxz
340 2.264864 15 H s 330 -2.133364 14 H s
140 -2.087806 5 C dxx 83 2.011462 3 C dxy
188 -1.939478 7 C s 93 1.643267 4 C s
Vector 326 Occ=0.000000D+00 E= 5.307708D+00
MO Center= -1.2D+00, -7.1D-02, -8.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.259657 3 C s 217 -2.008703 8 C s
114 1.814610 4 C dyy 83 1.508783 3 C dxy
142 -1.488168 5 C dxz 340 1.390571 15 H s
213 1.357388 8 C s 330 -1.343665 14 H s
184 -1.282602 7 C s 140 -1.220866 5 C dxx
Vector 327 Occ=0.000000D+00 E= 5.362550D+00
MO Center= 3.4D-01, 1.2D-02, 2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.947818 3 C s 217 -3.318199 8 C s
124 2.606904 5 C py 112 2.053368 4 C dxy
188 -1.995778 7 C s 153 1.880828 6 C py
94 -1.796785 4 C px 97 -1.731492 4 C s
181 1.735654 7 C px 101 1.724516 4 C s
Vector 328 Occ=0.000000D+00 E= 5.627102D+00
MO Center= -1.6D+00, 1.9D-02, -1.0D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.201831 3 C py 72 3.461998 3 C s
215 3.228864 8 C py 217 -2.985058 8 C s
10 2.845177 1 C s 43 -2.282257 2 O s
159 2.056755 6 C s 99 -1.908717 4 C py
228 1.869181 8 C dxy 39 -1.832686 2 O s
Vector 329 Occ=0.000000D+00 E= 5.717692D+00
MO Center= -1.4D+00, 1.4D+00, -8.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.333024 4 C s 215 -3.481069 8 C py
69 -3.255285 3 C px 126 -2.991616 5 C s
184 -2.593873 7 C s 185 2.221146 7 C px
71 -2.145139 3 C pz 155 2.037054 6 C s
98 -1.841129 4 C px 213 1.847178 8 C s
Vector 330 Occ=0.000000D+00 E= 6.087730D+00
MO Center= -1.2D+00, 1.8D+00, -7.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.885234 8 C s 97 3.386416 4 C s
83 2.747037 3 C dxy 70 2.707233 3 C py
184 -2.704283 7 C s 68 -2.519263 3 C s
214 2.305000 8 C px 126 -1.950219 5 C s
159 1.836858 6 C s 86 1.750799 3 C dyz
Vector 331 Occ=0.000000D+00 E= 6.484502D+00
MO Center= -1.6D+00, -4.4D-01, -1.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.641008 4 C s 68 4.514818 3 C s
184 4.278926 7 C s 72 -3.813428 3 C s
155 -3.651173 6 C s 217 3.322308 8 C s
126 3.291478 5 C s 213 -3.286547 8 C s
229 -3.004025 8 C dxz 83 -2.955222 3 C dxy
Vector 332 Occ=0.000000D+00 E= 7.049742D+00
MO Center= -1.9D+00, -5.7D-01, -1.2D+00, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 1.562512 9 O dyz 251 -0.920443 9 O dxy
260 -0.822819 9 O dyz 257 0.475882 9 O dxy
159 0.458313 6 C s 231 0.441786 8 C dyz
10 0.424838 1 C s 217 -0.360104 8 C s
252 -0.347191 9 O dxz 14 0.326071 1 C s
Vector 333 Occ=0.000000D+00 E= 7.120646D+00
MO Center= -1.4D+00, 1.8D+00, -9.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.594619 2 O dyz 57 -1.039283 2 O dyz
48 -0.983889 2 O dxy 72 0.670095 3 C s
54 0.620482 2 O dxy 213 -0.600606 8 C s
28 0.566474 1 C dyz 70 -0.447836 3 C py
217 -0.430674 8 C s 39 0.403381 2 O s
Vector 334 Occ=0.000000D+00 E= 7.192822D+00
MO Center= -1.9D+00, -5.9D-01, -1.2D+00, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.861977 1 C s 230 1.732595 8 C dyy
83 -1.690630 3 C dxy 228 -1.338850 8 C dxy
64 -1.105115 3 C s 97 -1.088173 4 C s
43 -1.051343 2 O s 198 -1.037394 7 C dxx
68 1.029154 3 C s 86 -1.004666 3 C dyz
Vector 335 Occ=0.000000D+00 E= 7.199353D+00
MO Center= -1.4D+00, 1.8D+00, -9.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.962482 2 O dxz 47 -0.813613 2 O dxx
52 0.793785 2 O dzz 55 -0.669697 2 O dxz
86 0.620732 3 C dyz 58 -0.577302 2 O dzz
53 0.569978 2 O dxx 254 0.430469 9 O dyz
70 -0.424417 3 C py 26 -0.371877 1 C dxz
Vector 336 Occ=0.000000D+00 E= 7.285678D+00
MO Center= -1.8D+00, -1.5D-01, -1.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -0.802015 9 O dzz 250 0.775727 9 O dxx
252 -0.702121 9 O dxz 261 0.593522 9 O dzz
256 -0.558007 9 O dxx 258 0.507191 9 O dxz
51 -0.498853 2 O dyz 227 -0.449477 8 C dxx
254 -0.451254 9 O dyz 86 0.417280 3 C dyz
Vector 337 Occ=0.000000D+00 E= 7.319262D+00
MO Center= -1.4D+00, 2.0D+00, -8.6D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.410848 2 O s 97 -2.525691 4 C s
41 -1.750615 2 O py 93 1.604446 4 C s
84 -1.561493 3 C dxz 82 -1.462752 3 C dxx
64 -1.312346 3 C s 114 1.205932 4 C dyy
69 1.196896 3 C px 126 1.189166 5 C s
Vector 338 Occ=0.000000D+00 E= 7.516299D+00
MO Center= -1.9D+00, -3.8D-01, -1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.190089 3 C s 228 2.069960 8 C dxy
215 -1.475835 8 C py 231 1.370965 8 C dyz
10 -1.054164 1 C s 251 -1.030145 9 O dxy
83 0.977721 3 C dxy 257 0.963410 9 O dxy
69 -0.935118 3 C px 244 0.899870 9 O py
Vector 339 Occ=0.000000D+00 E= 7.622485D+00
MO Center= -1.8D+00, 1.8D-01, -1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.667589 9 O s 184 -4.144739 7 C s
68 -3.139864 3 C s 214 3.092965 8 C px
155 2.161824 6 C s 97 2.028951 4 C s
227 -2.027291 8 C dxx 213 2.013935 8 C s
216 2.000404 8 C pz 180 1.949632 7 C s
Vector 340 Occ=0.000000D+00 E= 7.700561D+00
MO Center= -1.5D+00, 1.6D+00, -9.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.093861 9 O s 39 2.819379 2 O s
85 -2.248743 3 C dyy 209 2.156360 8 C s
68 2.114359 3 C s 184 2.086250 7 C s
213 -2.087678 8 C s 97 -1.973895 4 C s
230 1.843746 8 C dyy 214 -1.660993 8 C px
Vector 341 Occ=0.000000D+00 E= 7.746779D+00
MO Center= -1.5D+00, 1.5D+00, -9.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.034428 9 O s 213 -4.999786 8 C s
68 4.917854 3 C s 184 4.167498 7 C s
39 3.798939 2 O s 70 -3.779495 3 C py
214 -3.472392 8 C px 97 -3.370624 4 C s
64 -2.477817 3 C s 155 -2.447603 6 C s
Vector 342 Occ=0.000000D+00 E= 8.763274D+00
MO Center= 8.2D-01, -2.1D-03, 5.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.040708 6 C s 122 3.967738 5 C s
93 2.943760 4 C s 155 2.880946 6 C s
126 2.833302 5 C s 180 2.819681 7 C s
68 2.409430 3 C s 184 1.988249 7 C s
163 -1.864596 6 C dxx 168 -1.870691 6 C dzz
Vector 343 Occ=0.000000D+00 E= 8.880528D+00
MO Center= 2.1D-01, 4.2D-01, 1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.332616 4 C s 68 4.291992 3 C s
180 -3.393605 7 C s 155 -3.022006 6 C s
64 2.892373 3 C s 72 2.742780 3 C s
151 -2.732049 6 C s 97 2.332161 4 C s
108 -1.873886 4 C dyy 110 -1.866508 4 C dzz
Vector 344 Occ=0.000000D+00 E= 8.923582D+00
MO Center= -3.1D-01, -1.7D-02, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 4.794535 8 C s 68 3.824445 3 C s
213 3.327671 8 C s 64 2.889332 3 C s
122 -2.780814 5 C s 180 2.554151 7 C s
184 2.278222 7 C s 221 -2.169767 8 C dxx
224 -2.163288 8 C dyy 226 -2.165995 8 C dzz
Vector 345 Occ=0.000000D+00 E= 8.972460D+00
MO Center= -2.5D+00, 1.9D+00, -1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.360478 1 C s 6 5.339275 1 C s
27 -3.242792 1 C dyy 18 -3.164891 1 C dxx
21 -3.145314 1 C dyy 23 -3.155624 1 C dzz
29 -3.117398 1 C dzz 24 -3.056318 1 C dxx
43 -2.117085 2 O s 14 1.925272 1 C s
Vector 346 Occ=0.000000D+00 E= 9.076337D+00
MO Center= 1.2D-01, 1.8D-01, 9.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.736298 8 C s 126 5.055919 5 C s
68 -4.588260 3 C s 122 3.307962 5 C s
209 3.073862 8 C s 155 -2.720880 6 C s
10 -2.236086 1 C s 151 -2.178023 6 C s
184 -2.050690 7 C s 217 -2.033266 8 C s
Vector 347 Occ=0.000000D+00 E= 9.113933D+00
MO Center= 2.3D-01, 1.1D-01, 1.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.402710 4 C s 159 5.390259 6 C s
184 5.400923 7 C s 68 -4.571613 3 C s
155 -4.145733 6 C s 217 -3.415730 8 C s
180 3.207386 7 C s 93 2.921633 4 C s
151 -2.500450 6 C s 64 -2.368804 3 C s
Vector 348 Occ=0.000000D+00 E= 9.214797D+00
MO Center= 3.4D-01, 1.9D-01, 2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.411116 4 C s 126 7.213028 5 C s
213 -7.088520 8 C s 68 6.858942 3 C s
155 -6.704517 6 C s 184 6.620514 7 C s
159 2.576212 6 C s 122 2.266136 5 C s
93 -2.107651 4 C s 217 -1.997420 8 C s
Vector 349 Occ=0.000000D+00 E= 1.249284D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 5.259373 10 S s 267 4.535002 10 S s
264 -3.194055 10 S s 160 -3.074030 6 C px
274 2.979815 10 S s 161 2.642259 6 C py
287 -2.522111 10 S dxx 290 -2.519794 10 S dyy
292 -2.520275 10 S dzz 217 -2.474962 8 C s
Vector 350 Occ=0.000000D+00 E= 1.750529D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.374609 7 C s 273 -1.283184 10 S pz
270 1.123888 10 S pz 72 1.098549 3 C s
280 0.915401 10 S pz 217 -0.888387 8 C s
157 0.865062 6 C py 156 0.833277 6 C px
185 0.816401 7 C px 128 0.768971 5 C py
Vector 351 Occ=0.000000D+00 E= 1.761108D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.616219 5 C s 274 -1.327546 10 S s
217 1.217243 8 C s 271 1.049588 10 S px
160 1.025476 6 C px 97 -0.953476 4 C s
268 -0.912217 10 S px 272 0.896592 10 S py
72 -0.880263 3 C s 157 -0.866266 6 C py
Vector 352 Occ=0.000000D+00 E= 1.788745D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.517795 7 C s 155 -3.042693 6 C s
126 2.944706 5 C s 159 -2.875680 6 C s
213 -2.378375 8 C s 217 1.954126 8 C s
97 -1.826909 4 C s 156 1.830555 6 C px
157 -1.685957 6 C py 186 1.678604 7 C py
Vector 353 Occ=0.000000D+00 E= 1.799968D+01
MO Center= -1.5D+00, 1.4D+00, -9.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 6.516180 2 O s 39 6.306837 2 O s
238 3.803884 9 O s 242 3.455616 9 O s
50 -2.889370 2 O dyy 47 -2.855256 2 O dxx
52 -2.865740 2 O dzz 53 -2.538054 2 O dxx
58 -2.501126 2 O dzz 56 -2.424782 2 O dyy
Vector 354 Occ=0.000000D+00 E= 1.814259D+01
MO Center= -1.8D+00, 1.1D-02, -1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.645849 9 O s 238 6.324164 9 O s
213 4.872627 8 C s 39 -4.771937 2 O s
68 -4.432547 3 C s 184 -3.873237 7 C s
35 -3.643590 2 O s 214 3.073732 8 C px
97 3.043929 4 C s 72 -3.000455 3 C s
Vector 355 Occ=0.000000D+00 E= 3.488996D+01
MO Center= 4.1D-01, 1.0D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.313518 5 C s 126 3.201336 5 C s
180 3.173602 7 C s 213 3.128964 8 C s
68 3.101794 3 C s 184 2.923975 7 C s
93 2.741015 4 C s 10 2.639376 1 C s
97 2.538366 4 C s 151 2.254782 6 C s
Vector 356 Occ=0.000000D+00 E= 3.550834D+01
MO Center= -2.4D+00, 1.7D+00, -1.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.655786 1 C s 6 4.577757 1 C s
2 -4.365180 1 C s 27 -3.351253 1 C dyy
29 -3.239120 1 C dzz 24 -3.189812 1 C dxx
18 -2.671623 1 C dxx 21 -2.678011 1 C dyy
23 -2.680041 1 C dzz 1 2.445051 1 C s
Vector 357 Occ=0.000000D+00 E= 3.595698D+01
MO Center= 5.6D-01, -2.1D-01, 3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.785849 5 C s 184 -4.716300 7 C s
122 4.036406 5 C s 180 -4.021142 7 C s
118 -3.162576 5 C s 176 3.088123 7 C s
72 2.678017 3 C s 10 -2.507126 1 C s
201 2.420091 7 C dyy 140 -2.364846 5 C dxx
Vector 358 Occ=0.000000D+00 E= 3.601581D+01
MO Center= -1.9D-01, 5.4D-01, -9.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.929877 8 C s 97 -5.107601 4 C s
93 -3.965508 4 C s 209 3.689243 8 C s
184 -3.462018 7 C s 205 -3.250190 8 C s
89 3.117582 4 C s 126 3.064080 5 C s
114 2.603834 4 C dyy 227 -2.552959 8 C dxx
Vector 359 Occ=0.000000D+00 E= 3.625725D+01
MO Center= -1.3D-01, 6.7D-01, -5.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.566425 3 C s 159 -5.996437 6 C s
64 4.210437 3 C s 155 3.878342 6 C s
60 -3.842189 3 C s 97 -3.407592 4 C s
85 -3.318206 3 C dyy 217 3.325389 8 C s
74 3.036862 3 C py 82 -3.042474 3 C dxx
Vector 360 Occ=0.000000D+00 E= 3.632235D+01
MO Center= 5.8D-01, -2.4D-01, 3.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.181574 6 C s 151 4.960043 6 C s
72 -3.653503 3 C s 147 -3.653315 6 C s
217 3.648000 8 C s 159 -2.691423 6 C s
209 -2.664264 8 C s 172 -2.570153 6 C dyy
169 -2.499201 6 C dxx 93 -2.449746 4 C s
Vector 361 Occ=0.000000D+00 E= 3.666452D+01
MO Center= 7.1D-02, 1.7D-01, 5.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.218090 8 C s 97 4.373302 4 C s
184 -4.158807 7 C s 68 -4.075720 3 C s
126 -3.548927 5 C s 155 3.229436 6 C s
159 -3.242536 6 C s 93 2.987919 4 C s
209 2.858642 8 C s 180 -2.715062 7 C s
Vector 362 Occ=0.000000D+00 E= 6.775659D+01
MO Center= -1.8D+00, 1.8D-01, -1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.575986 9 O s 238 4.231560 9 O s
39 3.650737 2 O s 234 -3.628600 9 O s
35 2.953310 2 O s 31 -2.440952 2 O s
233 2.257863 9 O s 213 2.214806 8 C s
261 -2.216063 9 O dzz 256 -2.204508 9 O dxx
Vector 363 Occ=0.000000D+00 E= 6.852835D+01
MO Center= -1.5D+00, 1.3D+00, -9.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.326167 2 O s 242 -5.605586 9 O s
213 -5.181457 8 C s 68 4.963062 3 C s
35 4.259066 2 O s 184 4.096823 7 C s
31 -3.684171 2 O s 70 -3.507297 3 C py
72 3.353669 3 C s 97 -3.276362 4 C s
Vector 364 Occ=0.000000D+00 E= 1.947623D+02
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 1.950480 10 S s 264 -1.742758 10 S s
262 -1.553833 10 S s 266 1.199161 10 S s
267 1.059589 10 S s 265 0.835842 10 S s
160 -0.745983 6 C px 274 0.732723 10 S s
161 0.641462 6 C py 287 -0.609262 10 S dxx
center of mass
--------------
x = 0.05378578 y = -0.04934912 z = 0.01356630
moments of inertia (a.u.)
------------------
1849.115377131977 899.195712627367 -929.298202334183
899.195712627367 2131.534729493160 508.890404894670
-929.298202334183 508.890404894670 2848.842942006754
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -41.000000 -41.000000 81.000000
1 1 0 0 0.422760 0.236720 0.236720 -0.050680
1 0 1 0 0.636370 0.352238 0.352238 -0.068107
1 0 0 1 0.587844 0.359369 0.359369 -0.130895
2 2 0 0 -65.899229 -454.618499 -454.618499 843.337769
2 1 1 0 1.970857 241.211417 241.211417 -480.451977
2 1 0 1 -6.928397 -254.384193 -254.384193 501.839988
2 0 2 0 -59.726307 -379.928319 -379.928319 700.130330
2 0 1 1 -0.917625 137.527471 137.527471 -275.972567
2 0 0 2 -57.833051 -184.763958 -184.763958 311.694866
Line search:
step= 1.00 grad=-3.9D-05 hess= 2.5D-05 energy= -819.791601 mode=downhill
new step= 0.77 predicted energy= -819.791603
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.61010787 1.94030705 -1.51287103
2 O 8.0000 -1.36664901 2.15276344 -0.85114073
3 C 6.0000 -0.61627114 1.09405473 -0.35518910
4 C 6.0000 0.49392413 1.47481360 0.37695789
5 C 6.0000 1.39140489 0.54757814 0.92430657
6 C 6.0000 1.14036469 -0.80162243 0.69979712
7 C 6.0000 0.03377755 -1.21167703 -0.03161274
8 C 6.0000 -0.92685671 -0.30525973 -0.59030682
9 O 8.0000 -1.93991284 -0.70674246 -1.24612667
10 S 16.0000 2.34615932 -2.00564416 1.30857773
11 H 1.0000 -2.97977241 2.94381114 -1.73489198
12 H 1.0000 -3.32799903 1.41327708 -0.88332342
13 H 1.0000 -2.49326577 1.37058406 -2.43226207
14 H 1.0000 0.66049504 2.53632472 0.51970145
15 H 1.0000 2.23578699 0.87216980 1.51527247
16 H 1.0000 -0.13817037 -2.26106103 -0.23054914
17 H 1.0000 1.49279131 -2.81844193 1.95762478
Atomic Mass
-----------
C 12.000000
O 15.994910
S 31.972070
H 1.007825
Effective nuclear repulsion energy (a.u.) 566.6987996979
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0503926750 -0.0686138342 -0.1187356331
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 17
No. of electrons : 82
Alpha electrons : 41
Beta electrons : 41
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 368
number of shells: 156
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 17.0 434
S 1.00 88 21.0 590
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 844
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.18418E-07
Largest S eigenvalue : 9.17780E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.18D-07 1.86D-06 6.34D-06 9.18D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Time after variat. SCF: 1308.1
Time prior to 1st pass: 1308.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249494
Stack Space remaining (MW): 62.26 62256812
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -819.7916022053 -1.39D+03 3.72D-05 7.31D-06 1335.4
d= 0,ls=0.0,diis 2 -819.7916031493 -9.44D-07 5.73D-06 5.86D-07 1362.9
Total DFT energy = -819.791603149336
One electron energy = -2261.601286422487
Coulomb energy = 958.882873776981
Exchange-Corr. energy = -83.771990201761
Nuclear repulsion energy = 566.698799697932
Numeric. integr. density = 81.999931097094
Total iterative time = 54.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-8.871729D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 0.654154 10 S s 262 0.410929 10 S s
Vector 2 Occ=2.000000D+00 E=-1.900424D+01
MO Center= -1.4D+00, 2.2D+00, -8.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552753 2 O s 31 0.463122 2 O s
39 0.044756 2 O s
Vector 3 Occ=2.000000D+00 E=-1.889039D+01
MO Center= -1.9D+00, -7.1D-01, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.552712 9 O s 234 0.463251 9 O s
242 0.047259 9 O s 213 0.026184 8 C s
Vector 4 Occ=2.000000D+00 E=-1.007868D+01
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565261 1 C s 2 0.453125 1 C s
10 0.079686 1 C s 6 0.027120 1 C s
Vector 5 Occ=2.000000D+00 E=-1.006692D+01
MO Center= -6.2D-01, 1.1D+00, -3.6D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564778 3 C s 60 0.452290 3 C s
68 0.063873 3 C s 64 0.031611 3 C s
Vector 6 Occ=2.000000D+00 E=-1.006245D+01
MO Center= -9.3D-01, -3.0D-01, -5.9D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.564784 8 C s 205 0.452502 8 C s
213 0.050536 8 C s 209 0.034524 8 C s
Vector 7 Occ=2.000000D+00 E=-1.005452D+01
MO Center= 1.1D+00, -8.0D-01, 7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565248 6 C s 147 0.452663 6 C s
155 0.051032 6 C s 159 -0.038037 6 C s
151 0.035962 6 C s 217 0.030175 8 C s
Vector 8 Occ=2.000000D+00 E=-1.002067D+01
MO Center= 5.0D-01, 1.5D+00, 3.8D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564089 4 C s 89 0.451856 4 C s
97 0.039904 4 C s 93 0.037392 4 C s
117 0.034721 5 C s 118 0.027909 5 C s
184 0.026911 7 C s
Vector 9 Occ=2.000000D+00 E=-1.001632D+01
MO Center= 1.4D+00, 5.5D-01, 9.2D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564092 5 C s 118 0.451898 5 C s
126 0.045200 5 C s 122 0.037419 5 C s
88 -0.034843 4 C s 89 -0.027805 4 C s
Vector 10 Occ=2.000000D+00 E=-1.000312D+01
MO Center= 3.4D-02, -1.2D+00, -3.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565146 7 C s 176 0.452774 7 C s
184 0.040451 7 C s 180 0.036994 7 C s
Vector 11 Occ=2.000000D+00 E=-7.803405D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 0.589677 10 S s 264 0.521145 10 S s
263 -0.320505 10 S s 262 -0.119587 10 S s
266 0.027896 10 S s
Vector 12 Occ=2.000000D+00 E=-5.767050D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.584302 10 S py 273 -0.392345 10 S pz
269 0.312192 10 S py 270 -0.209603 10 S pz
271 0.067718 10 S px 279 0.051089 10 S py
268 0.036127 10 S px 280 -0.034068 10 S pz
Vector 13 Occ=2.000000D+00 E=-5.763469D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.699057 10 S px 268 0.373646 10 S px
272 -0.101676 10 S py 278 0.060401 10 S px
269 -0.054386 10 S py 273 -0.031076 10 S pz
Vector 14 Occ=2.000000D+00 E=-5.757555D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.587718 10 S pz 272 0.385059 10 S py
270 0.314265 10 S pz 269 0.205918 10 S py
271 0.082094 10 S px 280 0.049127 10 S pz
268 0.043912 10 S px 279 0.032352 10 S py
Vector 15 Occ=2.000000D+00 E=-9.045191D-01
MO Center= -1.4D+00, 1.9D+00, -8.6D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.504204 2 O s 39 0.330122 2 O s
31 -0.169280 2 O s 64 0.124454 3 C s
6 0.112078 1 C s 30 -0.109599 2 O s
68 0.095831 3 C s 97 -0.067422 4 C s
37 -0.064837 2 O py 209 0.063829 8 C s
Vector 16 Occ=2.000000D+00 E=-8.087686D-01
MO Center= -1.6D+00, -5.2D-01, -1.0D+00, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.457773 9 O s 242 0.363198 9 O s
209 0.203182 8 C s 213 0.162189 8 C s
234 -0.159117 9 O s 233 -0.103167 9 O s
68 -0.096347 3 C s 205 -0.096439 8 C s
180 0.084724 7 C s 39 -0.082797 2 O s
Vector 17 Occ=2.000000D+00 E=-6.962836D-01
MO Center= 7.3D-01, -1.6D-01, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.280812 6 C s 122 0.226169 5 C s
93 0.198113 4 C s 266 0.190249 10 S s
180 0.165432 7 C s 64 0.133105 3 C s
265 -0.106114 10 S s 242 -0.103733 9 O s
147 -0.102051 6 C s 238 -0.099356 9 O s
Vector 18 Occ=2.000000D+00 E=-6.327116D-01
MO Center= 5.7D-01, -1.1D-01, 4.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.365458 10 S s 93 -0.217927 4 C s
64 -0.208683 3 C s 265 -0.199140 10 S s
267 0.170267 10 S s 151 0.161476 6 C s
6 0.139555 1 C s 68 -0.126465 3 C s
264 -0.122724 10 S s 155 0.088330 6 C s
Vector 19 Occ=2.000000D+00 E=-5.787924D-01
MO Center= -3.6D-01, 4.6D-01, -1.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.337169 10 S s 6 -0.288315 1 C s
265 -0.180935 10 S s 267 0.159698 10 S s
122 -0.156793 5 C s 64 0.136257 3 C s
36 0.113028 2 O px 264 -0.111325 10 S s
2 0.103368 1 C s 10 -0.101331 1 C s
Vector 20 Occ=2.000000D+00 E=-5.654720D-01
MO Center= 2.9D-01, -2.2D-01, 1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.302496 7 C s 122 -0.224200 5 C s
209 0.191511 8 C s 93 -0.176352 4 C s
184 0.166060 7 C s 238 -0.139866 9 O s
242 -0.129994 9 O s 266 -0.129165 10 S s
176 -0.114152 7 C s 97 -0.105868 4 C s
Vector 21 Occ=2.000000D+00 E=-5.186042D-01
MO Center= -5.3D-01, 5.8D-01, -2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.265879 1 C s 266 0.232235 10 S s
64 0.176076 3 C s 151 -0.174453 6 C s
35 -0.172530 2 O s 122 -0.142805 5 C s
39 -0.131252 2 O s 93 0.125098 4 C s
265 -0.122565 10 S s 209 0.112286 8 C s
Vector 22 Occ=2.000000D+00 E=-4.492092D-01
MO Center= 1.1D-02, 3.4D-01, 2.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.223805 4 C s 180 0.197001 7 C s
64 -0.157008 3 C s 209 -0.146058 8 C s
211 -0.129984 8 C py 122 -0.110634 5 C s
66 0.106226 3 C py 97 0.104949 4 C s
330 0.104036 14 H s 124 0.090990 5 C py
Vector 23 Occ=2.000000D+00 E=-4.199920D-01
MO Center= -2.7D-01, 2.9D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.221855 6 C s 209 -0.201185 8 C s
266 -0.128798 10 S s 122 -0.126077 5 C s
64 0.120185 3 C s 6 0.115938 1 C s
181 0.113870 7 C px 238 0.106839 9 O s
36 0.103345 2 O px 213 -0.099843 8 C s
Vector 24 Occ=2.000000D+00 E=-3.691121D-01
MO Center= -4.0D-01, 8.5D-01, -2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.131637 2 O px 340 0.126712 15 H s
37 -0.126012 2 O py 122 0.107647 5 C s
41 -0.105961 2 O py 184 0.103882 7 C s
65 -0.100045 3 C px 40 0.097660 2 O px
151 -0.097081 6 C s 339 0.096616 15 H s
Vector 25 Occ=2.000000D+00 E=-3.386570D-01
MO Center= -4.9D-01, 6.6D-01, -2.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.123581 2 O py 8 0.118718 1 C py
181 -0.113360 7 C px 211 -0.113100 8 C py
124 -0.110437 5 C py 300 0.107889 11 H s
152 0.106792 6 C px 41 0.103664 2 O py
94 -0.102644 4 C px 159 0.098356 6 C s
Vector 26 Occ=2.000000D+00 E=-3.208440D-01
MO Center= 7.3D-01, -2.9D-01, 5.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 0.207693 10 S py 283 -0.147333 10 S pz
360 -0.142916 17 H s 153 -0.129005 6 C py
95 0.123800 4 C py 279 0.116490 10 S py
213 0.111755 8 C s 330 0.102901 14 H s
359 -0.095264 17 H s 122 -0.094375 5 C s
Vector 27 Occ=2.000000D+00 E=-3.170075D-01
MO Center= -2.1D+00, 1.7D+00, -1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.222786 1 C pz 38 0.177257 2 O pz
5 0.157131 1 C pz 42 0.153182 2 O pz
320 -0.143241 13 H s 310 0.140555 12 H s
13 0.130673 1 C pz 36 -0.126651 2 O px
34 0.121195 2 O pz 319 -0.110620 13 H s
Vector 28 Occ=2.000000D+00 E=-2.857763D-01
MO Center= -9.5D-01, 8.9D-01, -5.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191176 1 C py 300 0.161730 11 H s
4 0.136027 1 C py 299 0.123684 11 H s
12 0.115550 1 C py 211 0.113863 8 C py
301 0.097428 11 H s 181 0.096191 7 C px
281 -0.093622 10 S px 266 -0.092174 10 S s
Vector 29 Occ=2.000000D+00 E=-2.770541D-01
MO Center= 7.6D-02, 1.9D-01, 5.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.180308 7 C py 95 0.165847 4 C py
64 -0.150898 3 C s 209 0.150844 8 C s
350 -0.138926 16 H s 330 0.134629 14 H s
178 0.126989 7 C py 186 0.123169 7 C py
91 0.116841 4 C py 349 -0.117332 16 H s
Vector 30 Occ=2.000000D+00 E=-2.587734D-01
MO Center= 8.6D-01, -7.4D-02, 5.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.165965 10 S px 266 0.163388 10 S s
267 0.162555 10 S s 283 -0.145593 10 S pz
360 -0.135031 17 H s 94 0.132421 4 C px
125 -0.124546 5 C pz 95 -0.111381 4 C py
124 0.098757 5 C py 90 0.093921 4 C px
Vector 31 Occ=2.000000D+00 E=-2.447166D-01
MO Center= -2.4D-01, -5.0D-01, -1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.187690 9 O s 239 -0.158144 9 O px
238 0.156076 9 O s 210 0.150503 8 C px
182 0.138048 7 C py 123 0.122307 5 C px
241 -0.120883 9 O pz 243 -0.119084 9 O px
281 0.116950 10 S px 235 -0.112748 9 O px
Vector 32 Occ=2.000000D+00 E=-2.301420D-01
MO Center= -4.4D-01, 2.8D-01, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.148928 8 C pz 96 0.119357 4 C pz
9 -0.117610 1 C pz 67 0.116556 3 C pz
65 -0.101314 3 C px 208 0.098178 8 C pz
360 -0.097050 17 H s 38 0.087845 2 O pz
266 0.087059 10 S s 5 -0.085003 1 C pz
Vector 33 Occ=2.000000D+00 E=-2.105132D-01
MO Center= -3.7D-01, 4.6D-01, -2.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.274315 3 C s 217 -0.191591 8 C s
281 0.176808 10 S px 37 -0.155056 2 O py
153 0.145121 6 C py 41 -0.139826 2 O py
8 0.121697 1 C py 124 -0.119792 5 C py
188 -0.118687 7 C s 242 0.118611 9 O s
Vector 34 Occ=2.000000D+00 E=-2.017642D-01
MO Center= 3.7D-01, -7.1D-01, 1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.247373 10 S px 159 -0.162639 6 C s
210 -0.136779 8 C px 278 0.137433 10 S px
282 -0.134510 10 S py 239 0.129853 9 O px
217 0.124649 8 C s 284 0.124161 10 S px
242 -0.118322 9 O s 154 -0.113883 6 C pz
Vector 35 Occ=2.000000D+00 E=-1.897961D-01
MO Center= -9.8D-01, 9.3D-01, -6.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.278348 3 C s 217 0.274617 8 C s
37 0.257771 2 O py 41 0.232341 2 O py
33 0.178147 2 O py 159 -0.159250 6 C s
39 0.154601 2 O s 188 0.153911 7 C s
211 0.133005 8 C py 66 -0.129987 3 C py
Vector 36 Occ=2.000000D+00 E=-1.777528D-01
MO Center= -1.0D+00, 7.6D-01, -6.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.244500 2 O pz 42 0.229774 2 O pz
34 0.167964 2 O pz 241 -0.126348 9 O pz
159 -0.123280 6 C s 245 -0.110640 9 O pz
36 -0.109576 2 O px 320 0.108670 13 H s
281 -0.104032 10 S px 40 -0.101808 2 O px
Vector 37 Occ=2.000000D+00 E=-1.631601D-01
MO Center= 1.4D-01, -4.8D-01, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.176989 9 O pz 245 0.161446 9 O pz
159 -0.158617 6 C s 212 0.144201 8 C pz
283 -0.138476 10 S pz 125 -0.133026 5 C pz
239 -0.127913 9 O px 237 0.121665 9 O pz
154 -0.113223 6 C pz 243 -0.110762 9 O px
Vector 38 Occ=2.000000D+00 E=-1.216461D-01
MO Center= 1.5D+00, -9.4D-01, 9.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.514161 6 C s 283 0.381419 10 S pz
101 -0.274905 4 C s 132 0.264358 5 C py
282 0.255555 10 S py 286 0.247399 10 S pz
217 -0.236787 8 C s 102 -0.189143 4 C px
280 0.188899 10 S pz 285 0.180819 10 S py
Vector 39 Occ=2.000000D+00 E=-7.617613D-02
MO Center= 4.4D-01, -1.7D-01, 2.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.355805 6 C s 217 -0.216416 8 C s
102 -0.208066 4 C px 101 -0.206252 4 C s
283 0.190709 10 S pz 132 0.189317 5 C py
96 0.163917 4 C pz 183 -0.162791 7 C pz
274 0.156235 10 S s 154 -0.152062 6 C pz
Vector 40 Occ=2.000000D+00 E=-6.084197D-02
MO Center= -1.6D+00, -5.3D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -0.439658 8 C s 72 0.435006 3 C s
240 -0.363770 9 O py 244 -0.363640 9 O py
159 0.331526 6 C s 188 -0.258535 7 C s
236 -0.254925 9 O py 219 -0.164432 8 C py
215 0.158625 8 C py 248 -0.116495 9 O py
Vector 41 Occ=2.000000D+00 E=-2.069546D-02
MO Center= -4.8D-01, 1.6D-02, -3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 0.248625 10 S s 241 -0.210566 9 O pz
245 -0.204202 9 O pz 160 -0.201154 6 C px
73 -0.172343 3 C px 161 0.172728 6 C py
125 -0.151454 5 C pz 129 -0.149495 5 C pz
187 0.149153 7 C pz 67 0.148233 3 C pz
Vector 42 Occ=0.000000D+00 E= 9.444874D-02
MO Center= 5.9D-01, -4.7D-01, 1.1D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.590046 6 C s 274 5.507407 10 S s
217 -4.950256 8 C s 14 3.884800 1 C s
74 -3.299156 3 C py 161 2.997106 6 C py
160 -2.865741 6 C px 342 -2.591283 15 H s
103 2.559122 4 C py 188 -2.232874 7 C s
Vector 43 Occ=0.000000D+00 E= 9.731480D-02
MO Center= -1.8D+00, 1.4D+00, -6.1D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.393865 1 C s 302 -3.011519 11 H s
274 -2.588443 10 S s 72 -2.399864 3 C s
217 1.658631 8 C s 362 1.601281 17 H s
332 -1.350206 14 H s 103 1.303871 4 C py
188 1.228352 7 C s 219 1.024875 8 C py
Vector 44 Occ=0.000000D+00 E= 1.076560D-01
MO Center= 1.5D+00, 1.8D+00, 1.2D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.263446 3 C s 217 -6.454346 8 C s
159 5.871174 6 C s 342 -4.397148 15 H s
332 -3.745139 14 H s 103 3.352446 4 C py
131 3.280739 5 C px 188 -3.114007 7 C s
160 -2.672228 6 C px 74 -2.587924 3 C py
Vector 45 Occ=0.000000D+00 E= 1.229924D-01
MO Center= 2.3D+00, -2.2D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 3.197084 10 S s 342 -2.539541 15 H s
275 -1.701307 10 S px 131 1.647343 5 C px
188 -1.618466 7 C s 276 1.556501 10 S py
217 -1.491965 8 C s 132 1.375210 5 C py
352 1.354813 16 H s 133 1.267474 5 C pz
Vector 46 Occ=0.000000D+00 E= 1.282170D-01
MO Center= -9.4D-01, 1.7D+00, -3.6D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.872065 1 C s 342 -4.472427 15 H s
332 4.207709 14 H s 274 -3.890438 10 S s
302 3.529702 11 H s 159 3.416847 6 C s
73 3.023151 3 C px 16 -2.893122 1 C py
312 -2.871450 12 H s 131 2.533233 5 C px
Vector 47 Occ=0.000000D+00 E= 1.318434D-01
MO Center= 3.0D-01, -1.1D+00, -2.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.284359 6 C s 352 -6.054956 16 H s
190 -5.421011 7 C py 103 4.537618 4 C py
274 4.478044 10 S s 161 4.377297 6 C py
332 -3.906947 14 H s 342 3.643893 15 H s
217 -3.379119 8 C s 131 -3.123574 5 C px
Vector 48 Occ=0.000000D+00 E= 1.377936D-01
MO Center= -1.5D+00, 8.0D-01, 6.3D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.733434 6 C s 274 -4.340612 10 S s
302 -4.085896 11 H s 312 4.053984 12 H s
332 3.461055 14 H s 16 2.569145 1 C py
14 -2.250271 1 C s 160 2.209678 6 C px
103 -2.174088 4 C py 352 -2.177137 16 H s
Vector 49 Occ=0.000000D+00 E= 1.423820D-01
MO Center= -2.2D+00, 9.7D-01, -2.4D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 4.753104 13 H s 159 2.400194 6 C s
312 -2.166056 12 H s 274 -2.043288 10 S s
302 -1.909060 11 H s 14 -1.699396 1 C s
72 1.700292 3 C s 332 1.626584 14 H s
217 -1.413266 8 C s 16 1.270432 1 C py
Vector 50 Occ=0.000000D+00 E= 1.503335D-01
MO Center= 1.5D+00, -6.2D-01, 1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.825698 5 C px 342 -1.446295 15 H s
275 1.185432 10 S px 332 1.154077 14 H s
322 1.108094 13 H s 160 -1.032219 6 C px
72 0.881973 3 C s 103 -0.739954 4 C py
102 -0.711610 4 C px 302 -0.658116 11 H s
Vector 51 Occ=0.000000D+00 E= 1.544740D-01
MO Center= 7.6D-01, -1.3D+00, 2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.866177 6 C s 352 -6.451251 16 H s
274 5.277075 10 S s 190 -4.706721 7 C py
161 4.416311 6 C py 132 4.378587 5 C py
101 -4.252589 4 C s 130 4.254201 5 C s
102 -3.713229 4 C px 160 -3.508572 6 C px
Vector 52 Occ=0.000000D+00 E= 1.608253D-01
MO Center= -9.8D-01, 1.3D+00, -4.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.061682 3 C s 217 -4.910678 8 C s
14 -2.811367 1 C s 188 -2.752098 7 C s
101 2.529333 4 C s 332 2.419910 14 H s
73 -2.105072 3 C px 15 -2.042243 1 C px
130 -1.931221 5 C s 131 1.937220 5 C px
Vector 53 Occ=0.000000D+00 E= 1.709993D-01
MO Center= 8.1D-01, -5.4D-01, 4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.055267 10 S s 161 5.539989 6 C py
160 -5.499558 6 C px 217 -4.457129 8 C s
162 -3.510316 6 C pz 342 -3.331317 15 H s
188 -2.733288 7 C s 133 2.149003 5 C pz
190 -2.004721 7 C py 72 1.919652 3 C s
Vector 54 Occ=0.000000D+00 E= 1.803820D-01
MO Center= 1.9D+00, -1.0D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.524467 8 C s 342 6.483505 15 H s
274 -4.984266 10 S s 160 4.953121 6 C px
159 -4.789906 6 C s 188 4.519640 7 C s
72 -4.458562 3 C s 131 -4.059945 5 C px
332 -3.835290 14 H s 132 -3.372172 5 C py
Vector 55 Occ=0.000000D+00 E= 1.904133D-01
MO Center= 5.8D-01, -1.8D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 7.952103 3 C py 217 7.943069 8 C s
159 -6.565013 6 C s 14 -5.474665 1 C s
103 -5.246352 4 C py 73 -3.870986 3 C px
131 -3.865495 5 C px 160 3.854914 6 C px
161 -3.768135 6 C py 188 3.769136 7 C s
Vector 56 Occ=0.000000D+00 E= 1.915753D-01
MO Center= -1.1D-01, 5.1D-01, 5.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.857715 10 S s 161 6.716048 6 C py
160 -5.189354 6 C px 72 -3.866832 3 C s
275 -3.328129 10 S px 312 -2.980699 12 H s
101 -2.922251 4 C s 159 -2.841223 6 C s
322 2.853999 13 H s 162 -2.428891 6 C pz
Vector 57 Occ=0.000000D+00 E= 2.017616D-01
MO Center= -4.3D-01, 2.1D-01, -3.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 17.578837 10 S s 159 -10.408023 6 C s
161 7.026086 6 C py 160 -5.745918 6 C px
162 -4.254850 6 C pz 275 -4.129068 10 S px
362 -3.985848 17 H s 322 -3.563895 13 H s
74 3.514336 3 C py 312 3.456678 12 H s
Vector 58 Occ=0.000000D+00 E= 2.076218D-01
MO Center= 1.1D+00, -7.1D-01, 9.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 18.130141 10 S s 217 -10.407671 8 C s
160 -8.951638 6 C px 161 7.713367 6 C py
188 -7.029038 7 C s 72 6.182051 3 C s
162 -5.226374 6 C pz 275 -4.951252 10 S px
362 -4.089065 17 H s 74 -3.217458 3 C py
Vector 59 Occ=0.000000D+00 E= 2.128536D-01
MO Center= -7.1D-01, 2.0D-01, -2.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.488427 8 C s 72 -8.913905 3 C s
188 6.269752 7 C s 219 5.423437 8 C py
74 4.434239 3 C py 159 -4.145097 6 C s
302 -3.994705 11 H s 274 -3.658305 10 S s
130 3.492475 5 C s 131 -2.746865 5 C px
Vector 60 Occ=0.000000D+00 E= 2.166164D-01
MO Center= 6.5D-01, 1.5D+00, 6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.500292 6 C s 217 -27.340698 8 C s
72 22.375846 3 C s 74 -13.872913 3 C py
188 -12.552834 7 C s 103 9.436656 4 C py
160 -8.290185 6 C px 219 -6.514514 8 C py
342 -6.486904 15 H s 14 6.133117 1 C s
Vector 61 Occ=0.000000D+00 E= 2.190201D-01
MO Center= -3.2D-01, -2.3D-01, 5.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.043863 8 C s 159 -12.677744 6 C s
72 -9.768240 3 C s 274 -9.381380 10 S s
188 9.119392 7 C s 160 7.263413 6 C px
74 6.763677 3 C py 14 5.497120 1 C s
161 -5.453518 6 C py 219 5.173672 8 C py
Vector 62 Occ=0.000000D+00 E= 2.229755D-01
MO Center= 6.8D-01, 3.1D-02, -3.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.014427 6 C s 217 -13.980213 8 C s
274 12.425915 10 S s 14 12.020225 1 C s
101 -11.811378 4 C s 132 10.297019 5 C py
74 -10.182143 3 C py 102 -9.834344 4 C px
161 8.106825 6 C py 160 -6.813597 6 C px
Vector 63 Occ=0.000000D+00 E= 2.294249D-01
MO Center= -8.9D-01, -2.0D-02, -5.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.746645 1 C s 217 6.424021 8 C s
159 -5.345274 6 C s 72 -5.044070 3 C s
103 -4.335999 4 C py 322 -3.930693 13 H s
332 3.527806 14 H s 246 -3.496462 9 O s
218 -3.338196 8 C px 342 3.173461 15 H s
Vector 64 Occ=0.000000D+00 E= 2.363413D-01
MO Center= 7.2D-02, 4.1D-01, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.812585 6 C s 217 -14.752513 8 C s
74 -7.916606 3 C py 132 5.931504 5 C py
188 -5.913581 7 C s 72 5.853346 3 C s
101 -5.532608 4 C s 131 -4.727340 5 C px
73 -3.855998 3 C px 191 -3.723536 7 C pz
Vector 65 Occ=0.000000D+00 E= 2.412907D-01
MO Center= -2.9D-01, -6.7D-01, 4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.071012 6 C s 74 -8.545105 3 C py
217 -8.480527 8 C s 190 -8.003268 7 C py
352 -7.842872 16 H s 274 5.526377 10 S s
101 -4.644952 4 C s 132 3.838964 5 C py
189 -3.470970 7 C px 161 3.390184 6 C py
Vector 66 Occ=0.000000D+00 E= 2.479057D-01
MO Center= 4.2D-01, 8.7D-01, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.093821 6 C s 101 -6.284368 4 C s
131 -6.021317 5 C px 103 5.735770 4 C py
14 -5.232821 1 C s 217 -4.622115 8 C s
104 -4.572709 4 C pz 132 4.590998 5 C py
332 -3.978592 14 H s 73 -3.748911 3 C px
Vector 67 Occ=0.000000D+00 E= 2.500359D-01
MO Center= -4.2D-01, 1.2D+00, 2.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.959194 10 S s 14 -12.523345 1 C s
72 10.044637 3 C s 217 -9.535900 8 C s
161 9.275521 6 C py 160 -9.044586 6 C px
73 -8.556642 3 C px 103 6.925841 4 C py
342 6.720026 15 H s 188 -5.955025 7 C s
Vector 68 Occ=0.000000D+00 E= 2.555094D-01
MO Center= 2.2D-01, -1.6D-01, -7.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.460835 6 C s 72 -9.025057 3 C s
101 -8.929821 4 C s 132 8.804263 5 C py
160 7.717254 6 C px 274 -7.618074 10 S s
190 7.404221 7 C py 352 6.614374 16 H s
162 5.693872 6 C pz 161 -5.484838 6 C py
Vector 69 Occ=0.000000D+00 E= 2.613913D-01
MO Center= -8.6D-01, 7.1D-01, -2.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.285894 3 C s 14 -7.775268 1 C s
16 6.340493 1 C py 302 -6.258623 11 H s
103 -5.566428 4 C py 332 5.568322 14 H s
352 -5.430983 16 H s 131 5.108047 5 C px
217 -5.036907 8 C s 101 4.795671 4 C s
Vector 70 Occ=0.000000D+00 E= 2.679461D-01
MO Center= 2.1D-01, 5.3D-01, 1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 49.970953 3 C s 159 -42.370230 6 C s
101 36.326921 4 C s 130 -27.960589 5 C s
132 -27.571548 5 C py 102 25.196377 4 C px
188 -14.609362 7 C s 104 14.245624 4 C pz
131 11.786008 5 C px 160 -11.754564 6 C px
Vector 71 Occ=0.000000D+00 E= 2.722965D-01
MO Center= 2.6D-01, -5.2D-01, 5.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.572930 3 C s 217 -18.420743 8 C s
274 12.552538 10 S s 188 -11.822738 7 C s
101 7.129619 4 C s 130 -6.728478 5 C s
161 6.419821 6 C py 190 -6.427185 7 C py
162 -6.121089 6 C pz 160 -5.737800 6 C px
Vector 72 Occ=0.000000D+00 E= 2.777555D-01
MO Center= -6.5D-01, 1.0D+00, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.589570 6 C s 217 -27.610147 8 C s
132 15.208086 5 C py 72 12.685974 3 C s
101 -11.835026 4 C s 188 -11.745958 7 C s
102 -10.972109 4 C px 274 8.643454 10 S s
73 -8.542013 3 C px 104 -7.783746 4 C pz
Vector 73 Occ=0.000000D+00 E= 2.795289D-01
MO Center= 1.3D-01, -7.0D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.760673 3 C s 217 -8.469479 8 C s
160 -7.210461 6 C px 188 -5.032359 7 C s
274 5.008567 10 S s 190 -4.168118 7 C py
352 -4.049765 16 H s 101 3.409512 4 C s
322 -3.154110 13 H s 161 3.133058 6 C py
Vector 74 Occ=0.000000D+00 E= 2.864642D-01
MO Center= -1.0D-01, 2.4D-01, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.838639 3 C s 217 -12.082669 8 C s
188 -8.329950 7 C s 130 -7.034716 5 C s
75 -6.768635 3 C pz 104 6.484943 4 C pz
274 6.381118 10 S s 219 -5.654459 8 C py
190 4.497268 7 C py 101 4.237789 4 C s
Vector 75 Occ=0.000000D+00 E= 2.906896D-01
MO Center= -9.6D-01, 7.9D-01, -5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.256970 3 C s 217 -18.373881 8 C s
188 -10.452644 7 C s 130 -8.654900 5 C s
132 -7.761444 5 C py 74 -7.555211 3 C py
101 7.537306 4 C s 159 6.652610 6 C s
219 -6.361331 8 C py 14 4.722027 1 C s
Vector 76 Occ=0.000000D+00 E= 2.979781D-01
MO Center= 3.2D-03, 5.4D-01, -4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.007753 6 C s 72 16.296330 3 C s
101 11.661922 4 C s 130 -10.030350 5 C s
103 -9.818950 4 C py 219 -7.752096 8 C py
74 7.038327 3 C py 160 -6.878393 6 C px
102 6.516581 4 C px 274 6.179136 10 S s
Vector 77 Occ=0.000000D+00 E= 3.032949D-01
MO Center= -1.1D+00, 3.4D-01, -4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 6.945147 8 C pz 162 6.327177 6 C pz
191 -6.269098 7 C pz 75 -6.096870 3 C pz
274 -4.908199 10 S s 322 4.922240 13 H s
104 4.864254 4 C pz 73 4.531857 3 C px
132 -3.867537 5 C py 190 -3.801160 7 C py
Vector 78 Occ=0.000000D+00 E= 3.146275D-01
MO Center= -8.5D-01, 1.2D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.988158 3 C s 217 -5.652987 8 C s
274 4.647272 10 S s 220 -4.284768 8 C pz
188 -4.073073 7 C s 219 -3.264204 8 C py
130 -3.048921 5 C s 191 2.682976 7 C pz
160 -2.606160 6 C px 101 2.242020 4 C s
Vector 79 Occ=0.000000D+00 E= 3.184703D-01
MO Center= 8.9D-02, -1.9D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 57.038101 3 C s 101 31.256706 4 C s
217 -29.050412 8 C s 130 -23.375416 5 C s
132 -20.873723 5 C py 188 -18.325051 7 C s
219 -17.109601 8 C py 274 -17.180958 10 S s
102 14.746219 4 C px 161 -12.731266 6 C py
Vector 80 Occ=0.000000D+00 E= 3.346226D-01
MO Center= -1.6D-01, 3.6D-01, -3.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 40.115312 6 C s 217 -21.542921 8 C s
274 -14.985851 10 S s 132 13.371709 5 C py
101 -12.255854 4 C s 74 -11.756874 3 C py
102 -11.521038 4 C px 104 -8.862283 4 C pz
160 8.526132 6 C px 188 -7.685750 7 C s
Vector 81 Occ=0.000000D+00 E= 3.434890D-01
MO Center= -8.5D-01, 6.0D-01, -5.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 40.201207 8 C s 72 -31.181611 3 C s
159 -28.226882 6 C s 188 20.758621 7 C s
74 18.929632 3 C py 219 9.606840 8 C py
130 9.521565 5 C s 160 7.789683 6 C px
14 -7.074589 1 C s 191 5.270976 7 C pz
Vector 82 Occ=0.000000D+00 E= 3.501566D-01
MO Center= -1.2D+00, 5.6D-01, -5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.837657 6 C s 101 -22.360953 4 C s
102 -19.772088 4 C px 132 19.407874 5 C py
130 19.129964 5 C s 72 -17.191764 3 C s
161 12.906835 6 C py 104 -11.419241 4 C pz
218 -11.460384 8 C px 74 -8.882963 3 C py
Vector 83 Occ=0.000000D+00 E= 3.558564D-01
MO Center= -1.5D-01, 9.7D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 51.334032 6 C s 217 -43.670372 8 C s
74 -31.543596 3 C py 274 25.485325 10 S s
102 -23.953978 4 C px 101 -22.974842 4 C s
132 21.012468 5 C py 161 20.983535 6 C py
188 -20.227001 7 C s 103 19.389517 4 C py
Vector 84 Occ=0.000000D+00 E= 3.637189D-01
MO Center= 3.8D-01, 1.1D-01, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 30.496581 10 S s 72 24.463949 3 C s
160 -22.335387 6 C px 217 -18.350376 8 C s
159 -15.718139 6 C s 188 -15.483654 7 C s
162 -14.512660 6 C pz 161 14.021886 6 C py
130 -11.735400 5 C s 73 -10.523654 3 C px
Vector 85 Occ=0.000000D+00 E= 3.859519D-01
MO Center= -5.7D-01, 1.0D+00, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.134505 3 C s 217 -28.976870 8 C s
159 16.786250 6 C s 188 -15.289564 7 C s
73 -11.337023 3 C px 160 -11.224734 6 C px
274 8.498188 10 S s 74 -8.323609 3 C py
161 7.727092 6 C py 162 -7.514485 6 C pz
Vector 86 Occ=0.000000D+00 E= 3.887544D-01
MO Center= 9.4D-01, -1.1D-01, 5.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.845050 6 C s 217 -14.393439 8 C s
14 -10.158031 1 C s 103 8.650430 4 C py
72 8.355306 3 C s 102 -6.713153 4 C px
74 -6.071357 3 C py 132 5.802906 5 C py
130 5.421502 5 C s 161 4.594402 6 C py
Vector 87 Occ=0.000000D+00 E= 4.018398D-01
MO Center= -7.0D-01, 2.0D-01, -4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.793855 1 C s 72 -13.812425 3 C s
159 12.153047 6 C s 73 10.912420 3 C px
274 -10.015787 10 S s 132 9.745618 5 C py
101 -9.111901 4 C s 160 8.000461 6 C px
102 -7.683435 4 C px 74 -7.490188 3 C py
Vector 88 Occ=0.000000D+00 E= 4.047221D-01
MO Center= -1.8D-01, 4.2D-01, -4.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.358335 8 C s 274 -22.955612 10 S s
159 -19.453275 6 C s 160 14.753773 6 C px
161 -12.681676 6 C py 188 12.195639 7 C s
72 -11.545743 3 C s 132 -10.760117 5 C py
162 9.217430 6 C pz 102 8.697981 4 C px
Vector 89 Occ=0.000000D+00 E= 4.071400D-01
MO Center= -6.9D-01, 9.2D-01, -4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.617084 10 S s 161 8.111377 6 C py
160 -7.481787 6 C px 217 -5.371167 8 C s
101 -4.527181 4 C s 190 -4.095636 7 C py
162 -3.404064 6 C pz 132 3.320670 5 C py
130 3.200132 5 C s 159 2.905304 6 C s
Vector 90 Occ=0.000000D+00 E= 4.156978D-01
MO Center= -9.4D-02, -2.7D-01, -7.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.789222 3 C s 101 16.802276 4 C s
217 -13.722743 8 C s 130 -13.069467 5 C s
14 -11.874743 1 C s 188 -11.587214 7 C s
132 -10.920887 5 C py 131 9.939607 5 C px
219 -9.975799 8 C py 160 -9.469754 6 C px
Vector 91 Occ=0.000000D+00 E= 4.184369D-01
MO Center= 1.3D-02, 8.2D-01, -3.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.229908 6 C s 217 -23.697677 8 C s
72 14.019953 3 C s 74 -12.658932 3 C py
132 12.559730 5 C py 188 -11.084198 7 C s
102 -10.348536 4 C px 332 7.485140 14 H s
103 -6.793552 4 C py 104 -6.764959 4 C pz
Vector 92 Occ=0.000000D+00 E= 4.324912D-01
MO Center= 8.2D-01, 7.5D-01, 3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.312631 3 C s 217 -17.965739 8 C s
188 -10.572613 7 C s 159 8.630187 6 C s
103 8.171573 4 C py 274 7.890760 10 S s
74 -6.872769 3 C py 130 -6.580096 5 C s
73 -6.280892 3 C px 332 -5.574095 14 H s
Vector 93 Occ=0.000000D+00 E= 4.368841D-01
MO Center= 1.2D+00, -5.8D-01, 9.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.470201 10 S s 72 9.445956 3 C s
160 -9.217713 6 C px 217 -9.062050 8 C s
161 7.746845 6 C py 73 -6.724595 3 C px
103 5.472344 4 C py 75 -5.096628 3 C pz
188 -4.852178 7 C s 97 4.764889 4 C s
Vector 94 Occ=0.000000D+00 E= 4.401125D-01
MO Center= 9.2D-01, -3.6D-01, 5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.209506 6 C s 72 17.008712 3 C s
101 15.640288 4 C s 102 12.482273 4 C px
132 -11.813724 5 C py 274 -10.755088 10 S s
130 -10.641896 5 C s 161 -8.723303 6 C py
104 7.375955 4 C pz 103 -6.683408 4 C py
Vector 95 Occ=0.000000D+00 E= 4.595604D-01
MO Center= -1.6D+00, -1.1D-01, -1.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.690750 3 C s 217 -19.600528 8 C s
14 14.652806 1 C s 188 -13.604372 7 C s
130 -11.835649 5 C s 101 11.605793 4 C s
160 -10.495298 6 C px 132 -9.425448 5 C py
274 9.270535 10 S s 219 -8.947072 8 C py
Vector 96 Occ=0.000000D+00 E= 4.639123D-01
MO Center= 6.3D-01, -5.6D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.266139 3 C s 101 17.130262 4 C s
130 -15.537765 5 C s 217 -14.221818 8 C s
188 -11.822794 7 C s 132 -11.383257 5 C py
102 11.087492 4 C px 159 -11.113263 6 C s
219 -9.753939 8 C py 104 7.476467 4 C pz
Vector 97 Occ=0.000000D+00 E= 4.649533D-01
MO Center= -1.6D+00, 2.5D-01, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.778129 6 C s 217 -6.156461 8 C s
73 -5.356473 3 C px 103 4.376333 4 C py
220 -4.250154 8 C pz 72 3.843219 3 C s
161 3.268681 6 C py 14 -2.898990 1 C s
104 -2.870648 4 C pz 43 -2.803191 2 O s
Vector 98 Occ=0.000000D+00 E= 4.791343D-01
MO Center= -5.5D-01, -5.1D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.240529 6 C s 217 -20.631231 8 C s
161 13.884211 6 C py 103 13.366251 4 C py
190 -11.529813 7 C py 74 -10.884259 3 C py
274 9.007911 10 S s 72 8.470072 3 C s
352 -8.368314 16 H s 188 -7.447995 7 C s
Vector 99 Occ=0.000000D+00 E= 4.831460D-01
MO Center= -3.8D-01, 4.3D-02, -4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.793175 3 C s 101 11.534280 4 C s
43 -7.758949 2 O s 130 -5.304466 5 C s
190 -5.218522 7 C py 132 -5.129373 5 C py
102 4.895151 4 C px 10 4.616243 1 C s
161 -4.205574 6 C py 352 -4.139368 16 H s
Vector 100 Occ=0.000000D+00 E= 4.854950D-01
MO Center= -1.5D-01, -4.4D-01, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.116544 3 C s 217 -20.318409 8 C s
159 13.266704 6 C s 188 -11.024530 7 C s
274 -11.029704 10 S s 74 -10.414965 3 C py
101 10.256676 4 C s 131 6.681576 5 C px
130 -6.521618 5 C s 246 4.852534 9 O s
Vector 101 Occ=0.000000D+00 E= 4.932154D-01
MO Center= -4.7D-02, 2.7D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -18.304515 8 C s 159 17.340079 6 C s
43 -10.163341 2 O s 188 -9.879864 7 C s
72 8.678562 3 C s 160 -8.278357 6 C px
274 7.665583 10 S s 132 6.894361 5 C py
101 -5.609861 4 C s 219 -5.298654 8 C py
Vector 102 Occ=0.000000D+00 E= 5.158427D-01
MO Center= -1.8D+00, 6.6D-01, -1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 49.900171 3 C s 217 -32.726359 8 C s
188 -21.088956 7 C s 101 19.849550 4 C s
130 -16.589516 5 C s 219 -14.833479 8 C py
160 -12.873483 6 C px 132 -10.374768 5 C py
102 9.391978 4 C px 131 9.381745 5 C px
Vector 103 Occ=0.000000D+00 E= 5.251918D-01
MO Center= 4.3D-01, 1.1D-01, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.163312 3 C s 217 -6.671901 8 C s
131 4.664306 5 C px 159 4.279524 6 C s
188 -4.026028 7 C s 133 3.617126 5 C pz
342 -3.570727 15 H s 219 -3.546073 8 C py
160 -3.498486 6 C px 44 -3.104082 2 O px
Vector 104 Occ=0.000000D+00 E= 5.327205D-01
MO Center= 7.7D-01, -7.7D-01, 8.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -23.893771 8 C s 72 23.507279 3 C s
159 15.171985 6 C s 188 -12.733013 7 C s
74 -8.113643 3 C py 219 -6.567288 8 C py
130 -6.417841 5 C s 190 -5.920327 7 C py
101 5.185303 4 C s 160 -4.162892 6 C px
Vector 105 Occ=0.000000D+00 E= 5.455799D-01
MO Center= 5.0D-01, -7.5D-01, 1.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.699281 3 C s 217 -13.447107 8 C s
188 -8.775172 7 C s 219 -6.979919 8 C py
103 -6.513505 4 C py 130 -5.575316 5 C s
101 5.309887 4 C s 274 4.244011 10 S s
160 -4.043401 6 C px 332 3.459776 14 H s
Vector 106 Occ=0.000000D+00 E= 5.517886D-01
MO Center= 1.4D+00, -1.3D+00, 9.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.047492 3 C s 217 -18.787792 8 C s
159 15.753680 6 C s 74 -11.519987 3 C py
188 -9.343376 7 C s 274 -7.294223 10 S s
14 5.449613 1 C s 101 5.338129 4 C s
131 5.100168 5 C px 219 -4.521404 8 C py
Vector 107 Occ=0.000000D+00 E= 5.731312D-01
MO Center= -1.7D+00, 1.3D+00, -8.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.718416 5 C s 75 -4.249283 3 C pz
220 3.465663 8 C pz 159 -3.323980 6 C s
191 -2.403999 7 C pz 14 -2.280045 1 C s
74 2.269826 3 C py 15 -1.872551 1 C px
104 1.826004 4 C pz 72 1.749005 3 C s
Vector 108 Occ=0.000000D+00 E= 5.780160D-01
MO Center= 7.1D-01, -6.4D-01, 6.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.107312 6 C s 217 -18.302195 8 C s
74 -10.529043 3 C py 72 9.317677 3 C s
188 -8.047124 7 C s 14 5.769565 1 C s
102 -5.409812 4 C px 73 4.850841 3 C px
155 -4.574762 6 C s 132 4.405229 5 C py
Vector 109 Occ=0.000000D+00 E= 5.819107D-01
MO Center= 3.1D-01, -4.2D-01, 1.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.410052 6 C s 217 -11.453455 8 C s
184 -6.605351 7 C s 72 6.178254 3 C s
188 -5.353921 7 C s 74 -4.951485 3 C py
102 -4.964075 4 C px 126 4.836818 5 C s
160 -4.517795 6 C px 132 4.207649 5 C py
Vector 110 Occ=0.000000D+00 E= 5.874213D-01
MO Center= 2.8D-01, -4.7D-01, 1.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.596244 6 C s 217 -12.544192 8 C s
132 11.817579 5 C py 102 -11.309059 4 C px
74 -10.705666 3 C py 101 -9.164973 4 C s
104 -7.319386 4 C pz 130 6.605930 5 C s
184 5.286019 7 C s 14 5.037719 1 C s
Vector 111 Occ=0.000000D+00 E= 5.999831D-01
MO Center= 9.2D-02, 1.6D-01, 6.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.883542 6 C s 72 -18.869097 3 C s
101 -14.002722 4 C s 132 13.534873 5 C py
102 -10.865493 4 C px 160 10.266532 6 C px
130 10.214859 5 C s 274 -8.316407 10 S s
126 7.509659 5 C s 104 -7.242039 4 C pz
Vector 112 Occ=0.000000D+00 E= 6.010398D-01
MO Center= 1.3D-01, 3.2D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.397038 3 C s 274 11.848403 10 S s
217 -10.731417 8 C s 160 -10.420694 6 C px
188 -8.030714 7 C s 101 7.531619 4 C s
130 -6.143765 5 C s 162 -6.172245 6 C pz
161 5.236904 6 C py 102 5.159009 4 C px
Vector 113 Occ=0.000000D+00 E= 6.166144D-01
MO Center= 3.8D-01, -1.4D-02, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.282079 10 S s 161 9.457107 6 C py
72 -8.833164 3 C s 97 -8.166424 4 C s
160 -8.054440 6 C px 213 -7.280235 8 C s
159 -6.824080 6 C s 43 6.452630 2 O s
14 6.233909 1 C s 68 -4.763271 3 C s
Vector 114 Occ=0.000000D+00 E= 6.462112D-01
MO Center= -1.3D+00, 1.3D+00, -7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -12.770871 8 C s 72 12.116143 3 C s
188 -7.738600 7 C s 97 6.856697 4 C s
68 -6.242091 3 C s 130 -6.261247 5 C s
219 -5.390084 8 C py 213 -5.350058 8 C s
126 -4.671055 5 C s 103 -4.620103 4 C py
Vector 115 Occ=0.000000D+00 E= 6.616593D-01
MO Center= 8.4D-01, -2.9D-01, 5.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 16.130714 10 S s 160 -14.056733 6 C px
161 13.208457 6 C py 217 -11.731588 8 C s
162 -8.294851 6 C pz 73 -7.496277 3 C px
184 -7.508657 7 C s 126 -6.927482 5 C s
72 6.861728 3 C s 97 6.817641 4 C s
Vector 116 Occ=0.000000D+00 E= 6.727408D-01
MO Center= 1.4D-01, 9.2D-01, 2.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.352276 1 C s 217 -3.365597 8 C s
184 -2.805013 7 C s 72 2.743409 3 C s
73 2.225969 3 C px 188 -2.019230 7 C s
97 -1.773459 4 C s 162 -1.741148 6 C pz
219 -1.610593 8 C py 155 1.494555 6 C s
Vector 117 Occ=0.000000D+00 E= 6.769629D-01
MO Center= -1.9D+00, 1.3D+00, -7.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.874186 6 C s 72 7.708493 3 C s
217 -7.258874 8 C s 74 -5.018670 3 C py
274 -4.965111 10 S s 10 4.466533 1 C s
188 -3.418323 7 C s 126 3.129429 5 C s
68 -2.216802 3 C s 11 -2.093010 1 C px
Vector 118 Occ=0.000000D+00 E= 6.844680D-01
MO Center= -1.5D+00, 9.2D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.165664 6 C s 155 5.898756 6 C s
10 5.172684 1 C s 74 -4.699415 3 C py
101 -4.592337 4 C s 72 -4.083838 3 C s
132 4.086184 5 C py 102 -3.973638 4 C px
73 3.508187 3 C px 43 3.430053 2 O s
Vector 119 Occ=0.000000D+00 E= 6.883920D-01
MO Center= -1.6D-01, 2.4D-01, -2.1D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.717758 3 C s 72 5.450552 3 C s
97 -5.264806 4 C s 217 -4.563613 8 C s
160 -4.194738 6 C px 155 -4.126088 6 C s
126 3.531392 5 C s 274 3.101603 10 S s
267 2.654378 10 S s 161 2.633486 6 C py
Vector 120 Occ=0.000000D+00 E= 6.888963D-01
MO Center= 5.3D-01, -3.5D-01, 3.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.308807 6 C s 72 -7.541146 3 C s
274 7.401988 10 S s 126 -7.228206 5 C s
132 4.846558 5 C py 101 -4.525498 4 C s
184 -4.448505 7 C s 161 3.815689 6 C py
342 -3.799934 15 H s 102 -3.761580 4 C px
Vector 121 Occ=0.000000D+00 E= 7.058850D-01
MO Center= -1.4D+00, 1.3D+00, -1.4D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -23.930151 8 C s 72 22.651603 3 C s
159 13.956976 6 C s 188 -12.974160 7 C s
10 11.740899 1 C s 74 -7.108208 3 C py
219 -7.089945 8 C py 68 -6.835039 3 C s
160 -6.564378 6 C px 130 -5.584767 5 C s
Vector 122 Occ=0.000000D+00 E= 7.092030D-01
MO Center= -2.1D+00, 1.3D+00, -6.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.626809 8 C s 72 17.197391 3 C s
10 10.438446 1 C s 159 9.886872 6 C s
188 -9.644594 7 C s 14 5.917613 1 C s
219 -5.689482 8 C py 74 -5.602490 3 C py
130 -5.264245 5 C s 311 -4.548630 12 H s
Vector 123 Occ=0.000000D+00 E= 7.173269D-01
MO Center= -5.0D-01, 2.9D-01, -3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.066654 3 C s 217 -12.568413 8 C s
130 -7.966959 5 C s 188 -7.813209 7 C s
126 6.942708 5 C s 101 6.613496 4 C s
219 -6.409361 8 C py 97 -6.117986 4 C s
68 -4.893163 3 C s 161 -4.463144 6 C py
Vector 124 Occ=0.000000D+00 E= 7.281506D-01
MO Center= -3.0D-01, -3.1D-01, -3.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.505020 8 C s 72 16.783665 3 C s
159 12.014783 6 C s 188 -8.727926 7 C s
74 -7.274892 3 C py 126 5.489041 5 C s
219 -5.122041 8 C py 10 -4.318024 1 C s
160 -3.870409 6 C px 130 -3.633935 5 C s
Vector 125 Occ=0.000000D+00 E= 7.326759D-01
MO Center= -5.5D-01, 7.3D-01, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -4.614027 8 C s 159 4.451974 6 C s
184 4.100575 7 C s 132 3.843677 5 C py
128 -3.770512 5 C py 131 -3.274789 5 C px
101 -3.218084 4 C s 97 3.183616 4 C s
12 3.076454 1 C py 301 -3.048556 11 H s
Vector 126 Occ=0.000000D+00 E= 7.423467D-01
MO Center= 4.9D-01, 2.0D-01, 2.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -5.020669 10 S s 10 4.567431 1 C s
14 4.515687 1 C s 217 3.645927 8 C s
161 -3.387336 6 C py 162 2.520393 6 C pz
160 2.498732 6 C px 159 -2.151692 6 C s
104 2.047341 4 C pz 133 -1.919948 5 C pz
Vector 127 Occ=0.000000D+00 E= 7.454154D-01
MO Center= -5.6D-01, 9.6D-01, -4.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.404146 6 C s 217 -18.562653 8 C s
102 -12.020551 4 C px 161 11.771441 6 C py
101 -11.197465 4 C s 74 -10.954574 3 C py
103 10.263140 4 C py 132 9.912975 5 C py
274 9.699658 10 S s 14 -9.291024 1 C s
Vector 128 Occ=0.000000D+00 E= 7.506651D-01
MO Center= -6.8D-02, 3.0D-01, -7.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.679281 6 C s 101 -16.775759 4 C s
132 16.776893 5 C py 72 -16.228939 3 C s
102 -15.840784 4 C px 74 -11.623952 3 C py
130 11.625847 5 C s 104 -10.512357 4 C pz
68 -9.585846 3 C s 14 9.038056 1 C s
Vector 129 Occ=0.000000D+00 E= 7.747624D-01
MO Center= -2.5D-01, 1.6D+00, -4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.972390 8 C s 159 -15.086957 6 C s
74 14.280196 3 C py 14 -14.044271 1 C s
10 -10.688527 1 C s 103 -10.378464 4 C py
72 -8.423939 3 C s 188 8.189026 7 C s
160 7.411764 6 C px 161 -6.675182 6 C py
Vector 130 Occ=0.000000D+00 E= 7.767699D-01
MO Center= -7.1D-02, -3.8D-02, -3.6D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.817159 3 C s 217 -13.463031 8 C s
188 -7.778866 7 C s 14 -7.564809 1 C s
160 -6.928758 6 C px 274 5.746057 10 S s
73 -5.417760 3 C px 126 -5.243312 5 C s
159 5.185656 6 C s 219 -4.867616 8 C py
Vector 131 Occ=0.000000D+00 E= 7.874046D-01
MO Center= -3.3D-01, 2.6D-01, -2.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.112687 5 C s 155 -8.580693 6 C s
217 -8.483658 8 C s 274 7.646185 10 S s
72 7.053057 3 C s 160 -6.853358 6 C px
188 -5.474265 7 C s 103 5.176347 4 C py
161 4.335059 6 C py 162 -4.147067 6 C pz
Vector 132 Occ=0.000000D+00 E= 8.015192D-01
MO Center= 6.7D-01, -7.6D-02, 5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.455823 3 C s 217 -20.092160 8 C s
188 -12.628510 7 C s 131 11.441901 5 C px
219 -9.720643 8 C py 160 -8.216464 6 C px
159 7.978764 6 C s 133 7.380684 5 C pz
342 -6.758103 15 H s 190 6.561426 7 C py
Vector 133 Occ=0.000000D+00 E= 8.051496D-01
MO Center= -6.6D-01, 1.9D-01, -4.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.668782 8 C s 159 -19.241702 6 C s
72 -13.703013 3 C s 188 12.135605 7 C s
74 12.045291 3 C py 213 12.095305 8 C s
14 -11.139908 1 C s 10 -9.208081 1 C s
184 -8.900179 7 C s 274 -8.653619 10 S s
Vector 134 Occ=0.000000D+00 E= 8.107589D-01
MO Center= 4.6D-01, 1.0D-01, 2.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 12.819963 10 S s 161 11.554658 6 C py
213 9.078994 8 C s 160 -8.635580 6 C px
97 8.160292 4 C s 155 -6.738720 6 C s
68 -6.615822 3 C s 103 6.101294 4 C py
73 -5.722826 3 C px 14 -5.579838 1 C s
Vector 135 Occ=0.000000D+00 E= 8.208915D-01
MO Center= -5.8D-02, 2.8D-01, 2.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.599058 4 C s 68 -7.552058 3 C s
155 -6.369093 6 C s 213 6.336973 8 C s
274 4.225900 10 S s 190 4.159512 7 C py
72 -3.972118 3 C s 128 -3.805168 5 C py
73 -3.775509 3 C px 10 -3.468819 1 C s
Vector 136 Occ=0.000000D+00 E= 8.235804D-01
MO Center= 1.3D-01, 7.9D-02, -3.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.658869 4 C s 68 -6.184608 3 C s
126 5.961596 5 C s 190 4.995614 7 C py
213 3.837041 8 C s 267 -3.581213 10 S s
157 -3.289041 6 C py 217 2.955445 8 C s
155 -2.881601 6 C s 351 2.803452 16 H s
Vector 137 Occ=0.000000D+00 E= 8.375784D-01
MO Center= 1.6D-01, -8.3D-02, 8.1D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.407365 8 C s 274 9.374119 10 S s
161 8.314847 6 C py 72 -7.803982 3 C s
101 -7.550564 4 C s 126 -7.283807 5 C s
160 -5.119588 6 C px 130 5.046844 5 C s
159 4.988234 6 C s 102 -4.031414 4 C px
Vector 138 Occ=0.000000D+00 E= 8.398566D-01
MO Center= 7.0D-01, -6.5D-02, 4.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 10.204690 10 S s 161 8.611910 6 C py
217 -7.279595 8 C s 159 7.120992 6 C s
213 6.823859 8 C s 160 -5.329818 6 C px
101 -5.243450 4 C s 162 -5.038199 6 C pz
103 3.875584 4 C py 190 -3.656539 7 C py
Vector 139 Occ=0.000000D+00 E= 8.517497D-01
MO Center= 1.9D-01, 2.9D-01, 3.1D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.473510 3 C s 217 -24.997552 8 C s
188 -13.997358 7 C s 159 13.795856 6 C s
274 12.112394 10 S s 160 -11.987515 6 C px
68 11.649746 3 C s 74 -10.638175 3 C py
155 8.783328 6 C s 161 8.630570 6 C py
Vector 140 Occ=0.000000D+00 E= 8.696651D-01
MO Center= 1.2D+00, -1.1D+00, 7.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.065781 3 C s 184 10.727078 7 C s
217 -10.057060 8 C s 155 -9.030545 6 C s
159 8.013290 6 C s 274 -7.591201 10 S s
213 -6.612643 8 C s 126 5.782653 5 C s
74 -5.210821 3 C py 188 -4.516231 7 C s
Vector 141 Occ=0.000000D+00 E= 8.731669D-01
MO Center= 2.0D-01, -6.3D-01, 2.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.020691 6 C s 217 -5.394457 8 C s
213 5.276554 8 C s 101 -4.927337 4 C s
10 -4.733882 1 C s 102 -4.739758 4 C px
97 -4.571264 4 C s 267 -4.355348 10 S s
74 -4.290296 3 C py 155 -4.210956 6 C s
Vector 142 Occ=0.000000D+00 E= 8.869390D-01
MO Center= -6.5D-02, 5.3D-01, -1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.433024 6 C s 217 -4.530770 8 C s
74 -4.149983 3 C py 10 -3.389622 1 C s
103 2.677191 4 C py 43 2.392988 2 O s
102 -2.304589 4 C px 188 -1.717045 7 C s
161 1.704843 6 C py 97 1.645233 4 C s
Vector 143 Occ=0.000000D+00 E= 9.069511D-01
MO Center= -1.3D+00, 1.5D+00, -7.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -18.152276 6 C s 10 17.839290 1 C s
43 -10.784366 2 O s 102 9.958476 4 C px
74 9.177249 3 C py 132 -8.437664 5 C py
101 8.395669 4 C s 72 6.779368 3 C s
130 -6.722860 5 C s 104 6.510189 4 C pz
Vector 144 Occ=0.000000D+00 E= 9.090253D-01
MO Center= 1.7D-01, 4.1D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.019970 3 C s 155 -9.110952 6 C s
102 4.901472 4 C px 159 -4.915279 6 C s
132 -4.593772 5 C py 97 -4.410472 4 C s
10 4.093906 1 C s 215 -4.085932 8 C py
128 -3.752072 5 C py 131 -3.524171 5 C px
Vector 145 Occ=0.000000D+00 E= 9.380707D-01
MO Center= 6.4D-01, -4.5D-01, 5.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.488202 8 C s 72 -6.142340 3 C s
68 -6.057982 3 C s 10 -5.791873 1 C s
217 4.959859 8 C s 43 4.871301 2 O s
98 -4.699680 4 C px 128 4.140685 5 C py
215 -3.420094 8 C py 70 -3.385260 3 C py
Vector 146 Occ=0.000000D+00 E= 9.425949D-01
MO Center= 4.0D-01, -2.1D-01, 4.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.651007 6 C s 217 -7.548715 8 C s
68 5.362486 3 C s 213 -4.548294 8 C s
10 4.321932 1 C s 98 4.300624 4 C px
72 4.198711 3 C s 126 -3.777764 5 C s
184 3.755032 7 C s 188 -3.367654 7 C s
Vector 147 Occ=0.000000D+00 E= 9.526800D-01
MO Center= 4.9D-01, 9.4D-02, 4.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.883404 8 C s 126 -9.732164 5 C s
184 -9.259403 7 C s 97 8.855490 4 C s
72 -6.398719 3 C s 155 6.340400 6 C s
68 -5.285527 3 C s 10 4.668072 1 C s
217 4.624555 8 C s 130 4.048129 5 C s
Vector 148 Occ=0.000000D+00 E= 9.738580D-01
MO Center= 5.4D-01, -1.2D+00, 8.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.308311 6 C s 217 -14.333818 8 C s
72 9.858632 3 C s 188 -6.688078 7 C s
74 -5.857400 3 C py 68 5.431032 3 C s
43 -4.719944 2 O s 155 -4.732876 6 C s
10 4.418529 1 C s 185 3.296701 7 C px
Vector 149 Occ=0.000000D+00 E= 9.855392D-01
MO Center= 2.5D-01, -4.8D-01, 3.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.311083 8 C s 159 -4.258533 6 C s
72 -4.191848 3 C s 213 3.797385 8 C s
188 3.461653 7 C s 246 -3.190935 9 O s
155 2.803487 6 C s 184 -2.807206 7 C s
74 2.354269 3 C py 216 -2.280079 8 C pz
Vector 150 Occ=0.000000D+00 E= 9.943981D-01
MO Center= -2.6D-01, -6.1D-02, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.297085 3 C s 213 6.924254 8 C s
184 -5.478654 7 C s 217 -3.888379 8 C s
215 -3.627358 8 C py 68 3.528371 3 C s
159 3.347260 6 C s 155 3.047180 6 C s
214 2.690478 8 C px 10 2.602354 1 C s
Vector 151 Occ=0.000000D+00 E= 1.007591D+00
MO Center= -1.9D+00, 1.2D+00, -1.1D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.367493 3 C s 217 -3.721810 8 C s
213 3.543042 8 C s 10 3.506472 1 C s
101 3.490209 4 C s 68 2.943277 3 C s
43 -2.539829 2 O s 188 -2.273060 7 C s
274 -2.267605 10 S s 130 -2.025950 5 C s
Vector 152 Occ=0.000000D+00 E= 1.021901D+00
MO Center= -1.2D-01, 1.4D-01, -1.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.497471 3 C s 68 13.608133 3 C s
159 13.290141 6 C s 217 -12.294491 8 C s
97 -7.671970 4 C s 43 -6.851564 2 O s
10 6.573881 1 C s 213 6.518038 8 C s
188 -6.280831 7 C s 74 -5.358187 3 C py
Vector 153 Occ=0.000000D+00 E= 1.029390D+00
MO Center= -1.8D-01, 1.9D-01, -1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.452630 3 C s 217 -9.246864 8 C s
10 7.569751 1 C s 101 6.753895 4 C s
188 -5.938186 7 C s 184 -5.370754 7 C s
43 -5.268499 2 O s 130 -4.369330 5 C s
160 -3.927812 6 C px 132 -3.905039 5 C py
Vector 154 Occ=0.000000D+00 E= 1.045470D+00
MO Center= 3.2D-02, 3.4D-01, 3.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.891375 3 C s 70 -7.918386 3 C py
97 7.827933 4 C s 43 7.455604 2 O s
155 6.225664 6 C s 159 -5.968572 6 C s
213 -5.935373 8 C s 184 -4.114988 7 C s
98 -4.075751 4 C px 73 3.976866 3 C px
Vector 155 Occ=0.000000D+00 E= 1.068907D+00
MO Center= 5.6D-01, -1.9D-01, 4.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.593432 3 C s 184 -15.527054 7 C s
217 -14.396359 8 C s 126 11.427002 5 C s
159 10.382942 6 C s 156 -8.481615 6 C px
188 -8.338427 7 C s 157 -7.407983 6 C py
68 6.997950 3 C s 128 -6.266086 5 C py
Vector 156 Occ=0.000000D+00 E= 1.085091D+00
MO Center= -1.4D-01, 4.2D-01, -2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.263768 3 C s 217 -12.632895 8 C s
70 -9.018593 3 C py 97 8.460404 4 C s
188 -8.396629 7 C s 215 -7.944695 8 C py
101 7.779691 4 C s 130 -7.382082 5 C s
213 -7.188230 8 C s 69 -6.116177 3 C px
Vector 157 Occ=0.000000D+00 E= 1.089889D+00
MO Center= -3.2D-01, 3.2D-01, -2.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.031268 3 C s 217 -15.899950 8 C s
101 12.444237 4 C s 130 -11.342419 5 C s
188 -11.309330 7 C s 97 9.639405 4 C s
126 -9.451998 5 C s 132 -8.203086 5 C py
69 -8.029158 3 C px 43 -7.748928 2 O s
Vector 158 Occ=0.000000D+00 E= 1.106445D+00
MO Center= 1.4D-01, -4.7D-02, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.492498 4 C s 215 -6.157979 8 C py
186 5.802545 7 C py 214 -4.861185 8 C px
246 -4.853904 9 O s 10 -4.212315 1 C s
99 -3.998918 4 C py 127 3.813264 5 C px
126 -3.696276 5 C s 98 -3.526490 4 C px
Vector 159 Occ=0.000000D+00 E= 1.140364D+00
MO Center= -7.4D-01, 1.9D-01, -3.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 9.939830 8 C py 213 9.681562 8 C s
70 9.549004 3 C py 97 -7.145064 4 C s
185 -5.930961 7 C px 10 5.212375 1 C s
43 -5.133309 2 O s 157 -4.885718 6 C py
69 4.549515 3 C px 98 3.913970 4 C px
Vector 160 Occ=0.000000D+00 E= 1.152707D+00
MO Center= -8.8D-01, 7.5D-01, -5.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.777361 3 C s 217 -4.030353 8 C s
214 3.343929 8 C px 246 2.578009 9 O s
68 -2.210877 3 C s 188 -2.220400 7 C s
71 -2.110742 3 C pz 97 2.007668 4 C s
69 -1.811572 3 C px 98 -1.743887 4 C px
Vector 161 Occ=0.000000D+00 E= 1.163437D+00
MO Center= 3.6D-01, 4.4D-01, 1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.321385 5 C s 274 4.990994 10 S s
217 -4.011967 8 C s 160 -3.510073 6 C px
97 -3.433679 4 C s 184 -3.166602 7 C s
155 -3.148021 6 C s 161 2.966987 6 C py
157 -2.752908 6 C py 99 2.616884 4 C py
Vector 162 Occ=0.000000D+00 E= 1.171658D+00
MO Center= -1.2D+00, 8.4D-01, -6.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.300663 7 C s 214 -7.861469 8 C px
68 7.497489 3 C s 97 -6.911656 4 C s
217 5.838191 8 C s 72 -5.708980 3 C s
246 -5.484564 9 O s 216 -5.348522 8 C pz
70 -5.159986 3 C py 213 -4.857899 8 C s
Vector 163 Occ=0.000000D+00 E= 1.182134D+00
MO Center= -4.6D-01, 1.2D+00, -1.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.376474 7 C s 126 4.283943 5 C s
99 3.772234 4 C py 97 -3.512602 4 C s
274 3.504742 10 S s 217 -2.908069 8 C s
159 2.486036 6 C s 161 2.420775 6 C py
160 -2.233901 6 C px 10 -2.171546 1 C s
Vector 164 Occ=0.000000D+00 E= 1.190366D+00
MO Center= -4.5D-01, 7.3D-01, -1.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.853584 3 C s 97 -10.596936 4 C s
155 -8.865948 6 C s 126 6.687316 5 C s
99 6.359868 4 C py 213 -6.215262 8 C s
274 4.753501 10 S s 70 -4.210384 3 C py
184 4.154148 7 C s 161 4.045526 6 C py
Vector 165 Occ=0.000000D+00 E= 1.221746D+00
MO Center= -7.7D-01, 6.0D-01, -4.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.631430 3 C s 43 -2.653734 2 O s
97 -2.437053 4 C s 159 -2.218958 6 C s
10 2.196789 1 C s 217 1.884684 8 C s
213 -1.745777 8 C s 126 1.617167 5 C s
74 1.538765 3 C py 216 -1.423202 8 C pz
Vector 166 Occ=0.000000D+00 E= 1.236154D+00
MO Center= -1.3D+00, 1.4D+00, -7.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.266783 8 C s 68 6.447280 3 C s
159 -5.679428 6 C s 43 -5.285666 2 O s
74 5.154277 3 C py 188 4.699656 7 C s
126 -4.493622 5 C s 72 -4.454994 3 C s
160 3.846514 6 C px 157 3.703328 6 C py
Vector 167 Occ=0.000000D+00 E= 1.241242D+00
MO Center= -1.1D+00, 9.1D-01, -6.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.526606 8 C s 159 -3.313961 6 C s
68 3.197123 3 C s 184 2.658959 7 C s
188 2.544313 7 C s 72 -2.515103 3 C s
160 2.403661 6 C px 274 -2.327072 10 S s
126 2.147571 5 C s 161 -1.945744 6 C py
Vector 168 Occ=0.000000D+00 E= 1.259579D+00
MO Center= -2.1D-01, 7.8D-01, -6.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.956179 3 C s 97 -16.743517 4 C s
213 -15.066108 8 C s 155 -14.926969 6 C s
184 13.939522 7 C s 126 11.693316 5 C s
127 -7.355575 5 C px 156 7.004360 6 C px
186 6.266967 7 C py 99 5.971462 4 C py
Vector 169 Occ=0.000000D+00 E= 1.267279D+00
MO Center= -9.0D-01, 1.0D+00, -5.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.831059 5 C s 159 -11.505235 6 C s
184 11.358420 7 C s 155 -10.063380 6 C s
68 9.737854 3 C s 97 -8.979254 4 C s
217 8.544562 8 C s 157 -6.810849 6 C py
186 6.657215 7 C py 102 5.725020 4 C px
Vector 170 Occ=0.000000D+00 E= 1.281900D+00
MO Center= -1.9D+00, 9.6D-01, -1.1D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.329421 7 C s 213 -7.347759 8 C s
72 6.234403 3 C s 246 3.279167 9 O s
155 -3.248199 6 C s 126 3.033805 5 C s
186 3.037333 7 C py 274 -3.045339 10 S s
161 -2.987240 6 C py 101 2.786894 4 C s
Vector 171 Occ=0.000000D+00 E= 1.304365D+00
MO Center= -4.7D-01, -9.4D-02, -2.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.339391 7 C s 126 18.632427 5 C s
155 -16.463330 6 C s 97 -14.655879 4 C s
68 9.683596 3 C s 213 -9.694405 8 C s
186 7.956799 7 C py 99 7.336012 4 C py
214 -7.018017 8 C px 39 6.805030 2 O s
Vector 172 Occ=0.000000D+00 E= 1.308009D+00
MO Center= -7.0D-01, 2.5D-01, -2.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 31.943241 8 C s 155 27.611933 6 C s
97 25.534443 4 C s 126 -25.427419 5 C s
184 -24.363564 7 C s 68 -24.229980 3 C s
186 -11.942338 7 C py 70 11.291394 3 C py
99 -10.874308 4 C py 214 10.310881 8 C px
Vector 173 Occ=0.000000D+00 E= 1.321413D+00
MO Center= -4.9D-01, 4.1D-01, -3.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -7.287195 8 C s 126 6.830933 5 C s
68 4.096486 3 C s 155 -3.478032 6 C s
214 -3.133708 8 C px 157 -2.728258 6 C py
128 -2.696302 5 C py 246 -2.581020 9 O s
97 -2.301196 4 C s 70 -2.256413 3 C py
Vector 174 Occ=0.000000D+00 E= 1.332139D+00
MO Center= 2.2D-04, 1.4D-01, -4.0D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.933306 4 C s 184 -16.438660 7 C s
155 10.161563 6 C s 213 7.293696 8 C s
99 -6.192115 4 C py 68 -5.555080 3 C s
156 -5.488071 6 C px 186 -5.118960 7 C py
126 -4.468179 5 C s 159 4.329043 6 C s
Vector 175 Occ=0.000000D+00 E= 1.354441D+00
MO Center= -1.0D+00, 2.4D-01, -5.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -16.818270 5 C s 72 15.400605 3 C s
217 -12.923228 8 C s 213 11.071299 8 C s
155 10.778217 6 C s 97 8.409836 4 C s
188 -8.271689 7 C s 99 -6.165087 4 C py
127 6.113780 5 C px 68 -5.854008 3 C s
Vector 176 Occ=0.000000D+00 E= 1.368903D+00
MO Center= -6.5D-01, 4.9D-01, -4.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.780599 7 C s 213 2.785035 8 C s
159 2.747881 6 C s 97 1.849417 4 C s
98 1.704538 4 C px 101 -1.644014 4 C s
10 -1.561543 1 C s 156 -1.522201 6 C px
68 -1.418709 3 C s 70 1.419972 3 C py
Vector 177 Occ=0.000000D+00 E= 1.373291D+00
MO Center= -1.3D+00, 2.4D-01, -9.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.339714 5 C s 217 4.532400 8 C s
213 -4.360222 8 C s 72 -4.243899 3 C s
159 -4.203550 6 C s 155 -3.762116 6 C s
218 2.572737 8 C px 98 -2.543481 4 C px
188 2.293894 7 C s 127 -2.238304 5 C px
Vector 178 Occ=0.000000D+00 E= 1.379491D+00
MO Center= -9.6D-02, -7.3D-02, 2.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.981675 4 C s 126 -9.804367 5 C s
184 -8.424785 7 C s 213 7.948118 8 C s
155 -6.455252 6 C s 214 4.994269 8 C px
99 -4.249229 4 C py 10 -4.138175 1 C s
242 3.602400 9 O s 185 3.572318 7 C px
Vector 179 Occ=0.000000D+00 E= 1.382065D+00
MO Center= -4.5D-01, 8.7D-02, -2.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.218506 6 C s 185 -6.500629 7 C px
10 -6.347762 1 C s 97 -6.303502 4 C s
215 5.524311 8 C py 184 5.199849 7 C s
43 4.971127 2 O s 68 -4.950677 3 C s
159 4.807033 6 C s 187 -4.227898 7 C pz
Vector 180 Occ=0.000000D+00 E= 1.404333D+00
MO Center= -4.7D-01, 4.6D-01, -2.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.932521 1 C s 72 7.001867 3 C s
242 -4.245389 9 O s 217 -3.457577 8 C s
130 -3.327273 5 C s 101 3.204513 4 C s
43 -3.032777 2 O s 215 -2.992762 8 C py
185 2.757265 7 C px 188 -2.607366 7 C s
Vector 181 Occ=0.000000D+00 E= 1.413565D+00
MO Center= -4.3D-01, 4.7D-01, -1.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.915503 4 C s 10 -6.954131 1 C s
14 -6.082398 1 C s 72 5.158470 3 C s
98 -5.137245 4 C px 242 5.133883 9 O s
215 4.815237 8 C py 126 4.766105 5 C s
68 -4.399051 3 C s 159 -4.188873 6 C s
Vector 182 Occ=0.000000D+00 E= 1.423772D+00
MO Center= -4.8D-01, 5.0D-01, -1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.227931 3 C s 155 -12.990569 6 C s
159 9.513717 6 C s 217 -8.400687 8 C s
184 7.335735 7 C s 97 -7.257747 4 C s
69 6.730775 3 C px 72 6.534707 3 C s
98 4.659102 4 C px 14 -4.516501 1 C s
Vector 183 Occ=0.000000D+00 E= 1.448102D+00
MO Center= -6.9D-01, 7.2D-01, -3.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.057504 3 C s 213 -9.341743 8 C s
184 7.903976 7 C s 217 6.146130 8 C s
155 -5.121344 6 C s 274 -4.319780 10 S s
188 3.918195 7 C s 72 -3.882370 3 C s
186 3.818018 7 C py 214 -3.734226 8 C px
Vector 184 Occ=0.000000D+00 E= 1.459997D+00
MO Center= -5.7D-01, 3.3D-01, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.370268 3 C s 98 5.864909 4 C px
10 5.184373 1 C s 128 -4.769998 5 C py
39 -4.366972 2 O s 100 3.811062 4 C pz
126 -3.626801 5 C s 14 3.569879 1 C s
155 -3.429297 6 C s 43 -3.361382 2 O s
Vector 185 Occ=0.000000D+00 E= 1.465286D+00
MO Center= 6.0D-01, -5.8D-01, 7.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.976503 5 C s 184 8.786739 7 C s
155 -6.663102 6 C s 274 -5.175531 10 S s
72 4.803008 3 C s 98 -4.154905 4 C px
161 -3.557862 6 C py 101 3.495304 4 C s
186 3.226686 7 C py 127 -3.137376 5 C px
Vector 186 Occ=0.000000D+00 E= 1.473710D+00
MO Center= 4.2D-01, 4.8D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.174473 6 C s 184 -9.118805 7 C s
217 9.090519 8 C s 72 -8.631916 3 C s
213 -7.019194 8 C s 10 -6.978649 1 C s
97 6.881907 4 C s 159 -6.196096 6 C s
98 -5.959070 4 C px 128 5.187760 5 C py
Vector 187 Occ=0.000000D+00 E= 1.480972D+00
MO Center= -8.9D-01, 8.2D-01, -4.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.678017 3 C s 126 19.592534 5 C s
97 -15.720023 4 C s 155 -14.558052 6 C s
184 12.866913 7 C s 213 -10.472853 8 C s
242 -9.705428 9 O s 214 -9.651573 8 C px
70 -8.686263 3 C py 215 -8.221743 8 C py
Vector 188 Occ=0.000000D+00 E= 1.492702D+00
MO Center= -8.2D-01, 5.5D-01, -5.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.604337 4 C s 217 7.670947 8 C s
72 -6.712046 3 C s 213 -6.349913 8 C s
68 -5.703220 3 C s 39 5.671263 2 O s
70 -5.359620 3 C py 188 4.932408 7 C s
184 4.717283 7 C s 274 -3.535912 10 S s
Vector 189 Occ=0.000000D+00 E= 1.500597D+00
MO Center= -5.6D-01, 3.3D-01, -3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.935483 6 C s 184 -14.560573 7 C s
68 -11.718559 3 C s 126 -10.757308 5 C s
213 8.898404 8 C s 70 8.844602 3 C py
214 7.634214 8 C px 186 -6.358122 7 C py
242 5.507235 9 O s 39 -5.304624 2 O s
Vector 190 Occ=0.000000D+00 E= 1.510282D+00
MO Center= 5.9D-01, -4.1D-01, 3.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.753780 7 C s 155 -9.616710 6 C s
68 9.470415 3 C s 126 6.677844 5 C s
97 -6.304104 4 C s 274 5.871494 10 S s
156 4.993783 6 C px 185 4.156055 7 C px
72 -3.512295 3 C s 161 3.437037 6 C py
Vector 191 Occ=0.000000D+00 E= 1.518896D+00
MO Center= -1.7D-01, 1.7D-01, 7.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.186255 4 C s 213 -7.197199 8 C s
126 -6.692432 5 C s 72 -6.320899 3 C s
217 4.846374 8 C s 155 4.020929 6 C s
99 -3.766872 4 C py 127 3.662990 5 C px
185 -3.116926 7 C px 128 -2.990687 5 C py
Vector 192 Occ=0.000000D+00 E= 1.531534D+00
MO Center= -3.3D-01, 1.1D+00, -1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.417977 7 C s 155 -10.926156 6 C s
72 -9.710444 3 C s 97 7.796765 4 C s
101 -7.066690 4 C s 132 6.272679 5 C py
130 5.560777 5 C s 14 -5.528641 1 C s
213 -5.061216 8 C s 159 4.927277 6 C s
Vector 193 Occ=0.000000D+00 E= 1.533509D+00
MO Center= -2.2D-02, 5.2D-01, -6.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.529177 4 C s 213 -11.716525 8 C s
126 -8.750277 5 C s 155 6.707445 6 C s
99 -6.114181 4 C py 127 5.937336 5 C px
128 -4.995637 5 C py 156 -3.958771 6 C px
39 -3.899381 2 O s 98 3.536671 4 C px
Vector 194 Occ=0.000000D+00 E= 1.558527D+00
MO Center= 2.3D-01, 6.5D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -16.770735 6 C s 126 16.537768 5 C s
217 -13.137439 8 C s 72 11.211434 3 C s
159 10.417319 6 C s 68 -9.353371 3 C s
74 -7.050062 3 C py 188 -6.655623 7 C s
157 -6.283394 6 C py 128 -4.879899 5 C py
Vector 195 Occ=0.000000D+00 E= 1.576281D+00
MO Center= -7.6D-01, 1.8D-01, -3.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.921980 3 C s 97 -15.680365 4 C s
126 11.467452 5 C s 72 -11.079339 3 C s
217 10.650971 8 C s 157 -9.463113 6 C py
214 -8.678589 8 C px 69 7.945341 3 C px
128 -7.467873 5 C py 213 -7.104953 8 C s
Vector 196 Occ=0.000000D+00 E= 1.580971D+00
MO Center= -2.2D+00, 1.3D+00, -1.3D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.416551 3 C s 217 7.188490 8 C s
97 -6.861457 4 C s 159 -6.355899 6 C s
72 -5.093737 3 C s 188 3.729860 7 C s
320 -3.578478 13 H s 126 3.460524 5 C s
74 3.338943 3 C py 157 -3.186501 6 C py
Vector 197 Occ=0.000000D+00 E= 1.599237D+00
MO Center= -1.5D+00, 1.4D+00, -8.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.307181 6 C s 217 -8.844965 8 C s
74 -6.991509 3 C py 126 6.721416 5 C s
97 -6.000162 4 C s 102 -5.818361 4 C px
128 -5.538063 5 C py 98 5.451806 4 C px
132 5.198686 5 C py 101 -5.165714 4 C s
Vector 198 Occ=0.000000D+00 E= 1.605293D+00
MO Center= 7.5D-02, 6.1D-01, 6.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.647649 3 C s 126 -8.512223 5 C s
217 6.532229 8 C s 159 -5.497722 6 C s
14 -5.278544 1 C s 184 -4.521475 7 C s
215 -4.541139 8 C py 155 4.290288 6 C s
131 -4.084832 5 C px 214 3.925668 8 C px
Vector 199 Occ=0.000000D+00 E= 1.621074D+00
MO Center= -6.3D-01, 9.8D-01, -3.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 15.404627 3 C py 213 11.519519 8 C s
39 -10.702433 2 O s 215 8.933030 8 C py
72 -7.993520 3 C s 217 7.873645 8 C s
98 7.522867 4 C px 128 -6.779847 5 C py
10 6.536252 1 C s 43 -6.439210 2 O s
Vector 200 Occ=0.000000D+00 E= 1.640496D+00
MO Center= -7.4D-01, 5.7D-01, -4.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.679321 1 C s 126 -10.812316 5 C s
155 8.824404 6 C s 242 -7.263189 9 O s
214 -6.520247 8 C px 39 6.197947 2 O s
69 6.090074 3 C px 184 -5.652281 7 C s
216 -4.393661 8 C pz 72 4.335047 3 C s
Vector 201 Occ=0.000000D+00 E= 1.652025D+00
MO Center= -6.4D-01, 7.2D-01, -3.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.054951 1 C s 184 -12.552637 7 C s
159 -11.038233 6 C s 213 7.663687 8 C s
43 -7.045237 2 O s 217 6.270601 8 C s
242 6.037388 9 O s 214 5.841097 8 C px
101 5.635394 4 C s 103 -5.613798 4 C py
Vector 202 Occ=0.000000D+00 E= 1.665732D+00
MO Center= 4.4D-01, 8.0D-02, 4.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.856274 6 C s 102 -3.722784 4 C px
132 3.302103 5 C py 213 3.268568 8 C s
214 3.115384 8 C px 101 -2.780804 4 C s
186 -2.585861 7 C py 74 -2.564340 3 C py
267 -2.500565 10 S s 162 2.215937 6 C pz
Vector 203 Occ=0.000000D+00 E= 1.684894D+00
MO Center= -1.6D-01, -1.7D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.186632 1 C s 184 13.008386 7 C s
213 -10.465882 8 C s 159 8.771839 6 C s
14 7.175756 1 C s 267 -6.870212 10 S s
68 6.323774 3 C s 74 -4.828229 3 C py
72 -4.620838 3 C s 101 -4.459080 4 C s
Vector 204 Occ=0.000000D+00 E= 1.690971D+00
MO Center= 8.9D-02, -5.6D-01, -5.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.384114 6 C s 213 17.357412 8 C s
184 -15.668615 7 C s 68 -10.502328 3 C s
97 8.172383 4 C s 217 7.873710 8 C s
267 -7.580036 10 S s 126 -7.135264 5 C s
159 -6.202366 6 C s 160 5.745405 6 C px
Vector 205 Occ=0.000000D+00 E= 1.700634D+00
MO Center= -5.1D-01, 3.1D-01, -2.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.172580 3 C s 184 7.160955 7 C s
97 -7.108632 4 C s 126 6.916427 5 C s
155 -6.478363 6 C s 213 -5.059195 8 C s
72 4.183899 3 C s 10 4.023174 1 C s
43 -3.366551 2 O s 157 -2.897000 6 C py
Vector 206 Occ=0.000000D+00 E= 1.713972D+00
MO Center= -1.3D-01, 1.2D-01, -8.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.718943 4 C s 213 23.646563 8 C s
184 -15.281223 7 C s 126 -15.179947 5 C s
68 -12.907482 3 C s 155 12.378742 6 C s
10 10.578558 1 C s 274 9.578393 10 S s
161 9.323809 6 C py 214 9.195382 8 C px
Vector 207 Occ=0.000000D+00 E= 1.726552D+00
MO Center= -2.3D-01, 7.9D-01, -1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.027018 7 C s 10 10.473323 1 C s
68 -5.513775 3 C s 159 -5.455156 6 C s
6 -4.903017 1 C s 126 -4.718408 5 C s
155 -4.493871 6 C s 215 4.192046 8 C py
213 -3.968732 8 C s 43 -3.524519 2 O s
Vector 208 Occ=0.000000D+00 E= 1.732589D+00
MO Center= -7.8D-01, 1.0D+00, -4.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 27.704516 3 C s 213 -21.939409 8 C s
97 -21.321960 4 C s 184 19.749513 7 C s
126 18.310734 5 C s 10 15.221138 1 C s
155 -14.769945 6 C s 72 13.219896 3 C s
217 -11.418546 8 C s 69 8.757123 3 C px
Vector 209 Occ=0.000000D+00 E= 1.790309D+00
MO Center= 6.1D-02, 8.8D-03, 4.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.204914 7 C s 217 -12.496776 8 C s
155 -12.236697 6 C s 97 -11.601476 4 C s
72 11.063399 3 C s 126 10.494477 5 C s
213 -9.678971 8 C s 68 9.235039 3 C s
159 9.091899 6 C s 215 6.328973 8 C py
Vector 210 Occ=0.000000D+00 E= 1.798484D+00
MO Center= -2.0D+00, 1.6D+00, -1.2D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.305133 1 C s 6 -10.974425 1 C s
97 -10.057043 4 C s 27 -7.388755 1 C dyy
69 6.472761 3 C px 43 -6.409321 2 O s
29 -6.277286 1 C dzz 68 5.359786 3 C s
24 -5.329422 1 C dxx 98 5.134026 4 C px
Vector 211 Occ=0.000000D+00 E= 1.843871D+00
MO Center= -1.1D+00, 5.8D-01, -6.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.573833 3 C s 213 -15.145580 8 C s
70 -9.403210 3 C py 72 8.913503 3 C s
97 -8.957796 4 C s 215 -8.736443 8 C py
155 -8.669346 6 C s 126 8.245663 5 C s
184 7.964071 7 C s 242 -7.457669 9 O s
Vector 212 Occ=0.000000D+00 E= 1.859632D+00
MO Center= 7.5D-01, -4.3D-01, 4.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.381277 3 C s 126 3.948850 5 C s
213 -3.744033 8 C s 217 -3.706359 8 C s
186 3.486804 7 C py 190 3.230056 7 C py
350 3.014198 16 H s 131 2.873274 5 C px
351 2.819689 16 H s 188 -2.490074 7 C s
Vector 213 Occ=0.000000D+00 E= 1.902146D+00
MO Center= 1.3D+00, -1.2D+00, 7.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.144613 3 C s 217 -9.419114 8 C s
188 -5.421886 7 C s 160 -4.244318 6 C px
213 -3.938979 8 C s 159 3.542105 6 C s
128 3.234015 5 C py 219 -3.249613 8 C py
215 -3.181673 8 C py 74 -3.121374 3 C py
Vector 214 Occ=0.000000D+00 E= 1.940790D+00
MO Center= 6.0D-01, -1.3D+00, 3.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.996223 7 C s 155 -6.939504 6 C s
97 -5.848545 4 C s 68 5.227917 3 C s
213 -5.154521 8 C s 156 4.716685 6 C px
185 4.411423 7 C px 214 -3.711754 8 C px
126 3.641117 5 C s 242 -3.466536 9 O s
Vector 215 Occ=0.000000D+00 E= 1.964702D+00
MO Center= 4.8D-01, -9.8D-01, 2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 3.324493 10 S s 97 -2.992704 4 C s
217 -2.683804 8 C s 159 2.396804 6 C s
160 -2.279265 6 C px 161 2.175930 6 C py
200 -2.014128 7 C dxz 68 1.923933 3 C s
281 -1.732682 10 S px 184 1.607063 7 C s
Vector 216 Occ=0.000000D+00 E= 1.983270D+00
MO Center= -1.1D+00, 8.9D-02, -7.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.116831 10 S s 10 -1.768067 1 C s
97 -1.648210 4 C s 14 -1.524019 1 C s
231 -1.513198 8 C dyz 68 1.390066 3 C s
198 -1.255261 7 C dxx 39 1.226821 2 O s
126 1.203792 5 C s 70 -1.121631 3 C py
Vector 217 Occ=0.000000D+00 E= 2.038338D+00
MO Center= 9.7D-01, -8.2D-01, 6.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.216632 8 C s 184 -6.406819 7 C s
70 5.472285 3 C py 126 5.256808 5 C s
157 -5.104830 6 C py 215 4.613839 8 C py
217 4.545636 8 C s 72 -4.327896 3 C s
185 -4.193933 7 C px 128 -3.906424 5 C py
Vector 218 Occ=0.000000D+00 E= 2.068196D+00
MO Center= 3.8D-01, -1.7D-01, 2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.775321 6 C s 274 -4.323123 10 S s
155 4.054380 6 C s 184 -3.930325 7 C s
217 -3.828131 8 C s 72 3.706758 3 C s
126 -3.386599 5 C s 157 3.000406 6 C py
340 2.741420 15 H s 142 -2.663229 5 C dxz
Vector 219 Occ=0.000000D+00 E= 2.077508D+00
MO Center= -1.3D-02, 5.5D-02, -8.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.969196 7 C s 159 5.498730 6 C s
155 4.663532 6 C s 274 -3.920869 10 S s
68 -3.870676 3 C s 213 3.787501 8 C s
156 -2.636085 6 C px 340 2.621457 15 H s
186 -2.555703 7 C py 74 -2.419484 3 C py
Vector 220 Occ=0.000000D+00 E= 2.095378D+00
MO Center= 5.7D-01, 1.4D-01, 3.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.297558 6 C dxy 155 6.076148 6 C s
217 -5.295985 8 C s 184 -4.887418 7 C s
72 4.562937 3 C s 173 3.972751 6 C dyz
126 -3.887228 5 C s 141 3.845301 5 C dxy
159 3.808371 6 C s 340 -3.566635 15 H s
Vector 221 Occ=0.000000D+00 E= 2.126040D+00
MO Center= -1.0D-02, 3.5D-02, -2.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.001524 6 C dxy 213 -5.340441 8 C s
340 -4.761767 15 H s 70 -4.636622 3 C py
141 3.728641 5 C dxy 173 3.578929 6 C dyz
350 -3.583389 16 H s 199 3.449146 7 C dxy
217 -3.349600 8 C s 155 3.205974 6 C s
Vector 222 Occ=0.000000D+00 E= 2.139995D+00
MO Center= 7.7D-01, 9.6D-01, 5.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -12.356545 5 C s 97 11.398551 4 C s
68 -7.724525 3 C s 155 6.117297 6 C s
99 -5.481561 4 C py 143 -5.017643 5 C dyy
127 4.654420 5 C px 113 4.499593 4 C dxz
213 4.356943 8 C s 184 -3.925294 7 C s
Vector 223 Occ=0.000000D+00 E= 2.193694D+00
MO Center= -1.5D+00, 1.3D+00, -8.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.911863 4 C s 126 -1.741401 5 C s
26 -1.375503 1 C dxz 68 -1.255087 3 C s
217 -1.187422 8 C s 113 1.101847 4 C dxz
170 1.017268 6 C dxy 24 1.001669 1 C dxx
55 -0.927214 2 O dxz 29 -0.916834 1 C dzz
Vector 224 Occ=0.000000D+00 E= 2.252494D+00
MO Center= -6.5D-01, 3.5D-01, -4.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.014858 3 C s 97 8.898767 4 C s
184 -8.819746 7 C s 217 -8.712253 8 C s
126 -8.016431 5 C s 155 7.406941 6 C s
214 6.009576 8 C px 188 -5.678989 7 C s
70 5.128670 3 C py 43 -5.026630 2 O s
Vector 225 Occ=0.000000D+00 E= 2.298804D+00
MO Center= 1.6D+00, -1.2D+00, 8.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -5.297312 15 H s 122 5.250612 5 C s
140 4.689196 5 C dxx 142 4.577948 5 C dxz
172 -4.093860 6 C dyy 114 -3.953090 4 C dyy
159 3.915530 6 C s 93 -3.510798 4 C s
169 -3.309218 6 C dxx 330 3.198530 14 H s
Vector 226 Occ=0.000000D+00 E= 2.353165D+00
MO Center= 8.8D-01, -6.2D-01, 4.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.040877 15 H s 114 3.510418 4 C dyy
140 -3.209753 5 C dxx 330 -3.118762 14 H s
142 -3.055009 5 C dxz 126 2.966501 5 C s
122 -2.816775 5 C s 39 -2.770246 2 O s
97 -2.515427 4 C s 10 2.205225 1 C s
Vector 227 Occ=0.000000D+00 E= 2.375208D+00
MO Center= 6.6D-01, -6.0D-01, 3.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.440634 3 C s 39 4.159936 2 O s
217 -3.744580 8 C s 201 -3.550663 7 C dyy
350 3.081184 16 H s 180 -3.048891 7 C s
227 2.668837 8 C dxx 188 -2.308539 7 C s
155 -2.200761 6 C s 229 2.054517 8 C dxz
Vector 228 Occ=0.000000D+00 E= 2.386284D+00
MO Center= -1.2D+00, 4.0D-01, -7.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.090727 3 C s 39 2.759947 2 O s
86 2.245424 3 C dyz 229 2.203680 8 C dxz
217 -2.094124 8 C s 232 1.688942 8 C dzz
188 -1.498586 7 C s 231 1.441461 8 C dyz
330 -1.404938 14 H s 84 -1.396511 3 C dxz
Vector 229 Occ=0.000000D+00 E= 2.390619D+00
MO Center= 1.9D+00, -1.6D+00, 1.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -2.750470 6 C s 10 2.528663 1 C s
39 -2.539258 2 O s 97 2.479519 4 C s
126 -2.347158 5 C s 155 -2.163659 6 C s
213 2.043534 8 C s 128 -2.023358 5 C py
114 -1.842163 4 C dyy 132 -1.815250 5 C py
Vector 230 Occ=0.000000D+00 E= 2.398538D+00
MO Center= -5.4D-02, 4.6D-01, -3.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 6.389536 4 C dyy 330 -6.357260 14 H s
72 5.823264 3 C s 340 4.400228 15 H s
93 3.903826 4 C s 142 -3.395890 5 C dxz
140 -3.029004 5 C dxx 101 2.944457 4 C s
213 2.883796 8 C s 83 2.688609 3 C dxy
Vector 231 Occ=0.000000D+00 E= 2.466370D+00
MO Center= 2.1D+00, -1.9D+00, 1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.442103 7 C s 213 -5.627305 8 C s
156 4.430035 6 C px 159 -4.010541 6 C s
217 3.407624 8 C s 158 3.347496 6 C pz
70 -3.179589 3 C py 155 -2.957493 6 C s
128 2.858019 5 C py 72 -2.673947 3 C s
Vector 232 Occ=0.000000D+00 E= 2.511634D+00
MO Center= 2.1D+00, -1.9D+00, 1.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.939229 5 C s 184 -4.109187 7 C s
97 -2.606955 4 C s 213 2.595581 8 C s
157 -2.076017 6 C py 293 -1.629424 10 S dxx
122 -1.576123 5 C s 281 1.429911 10 S px
214 1.420003 8 C px 140 -1.382990 5 C dxx
Vector 233 Occ=0.000000D+00 E= 2.532670D+00
MO Center= -2.2D-01, 4.9D-01, -1.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.661838 2 O s 159 5.103315 6 C s
230 3.283790 8 C dyy 350 -3.192434 16 H s
85 -3.113715 3 C dyy 201 2.995671 7 C dyy
122 -2.859016 5 C s 93 2.785239 4 C s
103 2.738216 4 C py 83 -2.657045 3 C dxy
Vector 234 Occ=0.000000D+00 E= 2.583992D+00
MO Center= -6.3D-01, 4.0D-02, -3.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.544737 2 O s 83 4.549524 3 C dxy
159 3.483549 6 C s 86 2.925143 3 C dyz
217 -2.880000 8 C s 157 -2.845654 6 C py
229 2.809792 8 C dxz 230 -2.737810 8 C dyy
201 -2.688078 7 C dyy 200 2.571018 7 C dxz
Vector 235 Occ=0.000000D+00 E= 2.687850D+00
MO Center= -2.1D-01, 3.5D-01, -1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.994887 2 O s 70 -3.227355 3 C py
72 2.976281 3 C s 41 -2.894605 2 O py
155 2.861922 6 C s 64 -2.778726 3 C s
350 -2.753735 16 H s 242 -2.614386 9 O s
82 -2.472914 3 C dxx 84 -2.360666 3 C dxz
Vector 236 Occ=0.000000D+00 E= 2.727840D+00
MO Center= -1.0D+00, 6.6D-01, -6.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.454295 4 C s 155 5.394826 6 C s
126 -4.767288 5 C s 83 -4.437914 3 C dxy
330 4.333449 14 H s 184 -4.299460 7 C s
68 -3.948779 3 C s 114 -3.878910 4 C dyy
340 -3.822350 15 H s 213 3.692360 8 C s
Vector 237 Occ=0.000000D+00 E= 2.743499D+00
MO Center= -1.5D+00, 1.3D+00, -8.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.881293 3 C s 97 -5.327200 4 C s
68 4.699869 3 C s 330 -4.396637 14 H s
83 4.314978 3 C dxy 114 4.265719 4 C dyy
213 -3.993050 8 C s 184 3.863794 7 C s
340 3.650443 15 H s 70 -3.482095 3 C py
Vector 238 Occ=0.000000D+00 E= 2.792830D+00
MO Center= 5.3D-01, -6.7D-01, 5.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.576313 10 S s 267 2.398773 10 S s
161 2.263586 6 C py 160 -2.063551 6 C px
126 1.932430 5 C s 360 -1.775339 17 H s
184 -1.621714 7 C s 242 1.588597 9 O s
73 -1.418894 3 C px 155 -1.384323 6 C s
Vector 239 Occ=0.000000D+00 E= 2.808021D+00
MO Center= 5.8D-01, -1.2D+00, 7.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.578369 3 C s 126 -3.550696 5 C s
360 2.787950 17 H s 267 -2.643903 10 S s
184 2.487761 7 C s 157 2.332869 6 C py
217 -2.304632 8 C s 156 2.213567 6 C px
97 2.190873 4 C s 242 -1.862901 9 O s
Vector 240 Occ=0.000000D+00 E= 2.822636D+00
MO Center= -9.3D-01, -6.2D-01, -4.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.793299 9 O s 214 4.143827 8 C px
274 -3.547619 10 S s 217 3.216582 8 C s
330 -2.847372 14 H s 114 2.649452 4 C dyy
83 2.603424 3 C dxy 161 -2.570132 6 C py
160 2.534637 6 C px 244 2.535299 9 O py
Vector 241 Occ=0.000000D+00 E= 2.846990D+00
MO Center= -1.5D+00, 1.2D-02, -9.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.328664 9 O s 68 -7.609481 3 C s
228 -5.969298 8 C dxy 214 5.922412 8 C px
83 -5.454197 3 C dxy 184 -4.661386 7 C s
243 4.604019 9 O px 39 -4.456106 2 O s
159 -4.304671 6 C s 97 4.179292 4 C s
Vector 242 Occ=0.000000D+00 E= 2.987842D+00
MO Center= 8.0D-01, 3.8D-01, 5.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.597795 10 S s 157 -1.246534 6 C py
14 -1.208062 1 C s 360 -1.213423 17 H s
156 -1.161368 6 C px 161 1.148803 6 C py
96 1.045199 4 C pz 128 -0.974352 5 C py
154 -0.977696 6 C pz 162 -0.945298 6 C pz
Vector 243 Occ=0.000000D+00 E= 3.009520D+00
MO Center= 8.1D-01, 2.4D-01, 5.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.235981 5 C pz 274 -1.144504 10 S s
340 -1.134623 15 H s 155 1.005047 6 C s
126 -0.914322 5 C s 300 -0.854800 11 H s
121 -0.824227 5 C pz 170 0.774328 6 C dxy
140 0.726228 5 C dxx 183 -0.714483 7 C pz
Vector 244 Occ=0.000000D+00 E= 3.021822D+00
MO Center= -1.6D+00, 2.0D+00, -9.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.818701 3 C s 300 -5.200458 11 H s
217 -5.123188 8 C s 188 -3.267466 7 C s
12 3.116301 1 C py 274 3.110583 10 S s
6 2.896371 1 C s 69 -2.879990 3 C px
97 2.625562 4 C s 10 -2.484051 1 C s
Vector 245 Occ=0.000000D+00 E= 3.040237D+00
MO Center= -4.2D-01, 1.8D-01, -2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.708338 3 C s 68 1.147609 3 C s
67 1.090145 3 C pz 300 -1.045643 11 H s
183 -0.926826 7 C pz 217 -0.894313 8 C s
14 -0.823391 1 C s 160 -0.824659 6 C px
340 -0.786650 15 H s 73 -0.758036 3 C px
Vector 246 Occ=0.000000D+00 E= 3.062724D+00
MO Center= -4.8D-01, -4.7D-02, -2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.259481 8 C pz 274 1.188876 10 S s
213 -1.101219 8 C s 340 -1.066459 15 H s
330 -1.050368 14 H s 99 1.008253 4 C py
72 -0.944509 3 C s 216 -0.945448 8 C pz
97 -0.928282 4 C s 68 0.891908 3 C s
Vector 247 Occ=0.000000D+00 E= 3.073665D+00
MO Center= -3.9D-01, 1.6D+00, -1.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 4.629102 14 H s 97 4.340359 4 C s
72 4.116570 3 C s 43 -3.754519 2 O s
70 3.674217 3 C py 99 -3.638657 4 C py
300 -3.400404 11 H s 39 -2.950781 2 O s
69 -2.948709 3 C px 213 2.886428 8 C s
Vector 248 Occ=0.000000D+00 E= 3.159692D+00
MO Center= -1.8D-01, 2.4D-01, -7.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.230417 8 C s 72 4.944614 3 C s
184 4.907355 7 C s 159 4.486993 6 C s
68 2.723059 3 C s 186 2.730972 7 C py
350 2.683027 16 H s 340 -2.505297 15 H s
126 -2.470000 5 C s 188 -2.472597 7 C s
Vector 249 Occ=0.000000D+00 E= 3.178043D+00
MO Center= 8.9D-02, -1.1D-01, 4.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.132489 7 C s 186 5.029394 7 C py
213 -5.015226 8 C s 68 4.359557 3 C s
214 -4.127062 8 C px 155 -3.883527 6 C s
39 3.790123 2 O s 350 3.747785 16 H s
72 2.771155 3 C s 216 -2.728084 8 C pz
Vector 250 Occ=0.000000D+00 E= 3.219131D+00
MO Center= -1.1D+00, 1.0D+00, -6.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.425496 3 C s 97 -5.832543 4 C s
39 4.123569 2 O s 99 4.069898 4 C py
10 4.044482 1 C s 217 -3.790939 8 C s
72 3.458530 3 C s 159 3.164041 6 C s
126 3.049453 5 C s 330 -2.854580 14 H s
Vector 251 Occ=0.000000D+00 E= 3.239270D+00
MO Center= -5.7D-01, 7.8D-01, -2.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.922030 3 C s 39 4.586522 2 O s
72 4.412371 3 C s 97 -4.305174 4 C s
217 -3.560298 8 C s 43 -3.081949 2 O s
10 2.558326 1 C s 126 2.452389 5 C s
99 2.384397 4 C py 188 -2.163417 7 C s
Vector 252 Occ=0.000000D+00 E= 3.281709D+00
MO Center= -5.7D-01, 6.3D-01, -3.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.916010 2 O s 184 2.716592 7 C s
320 2.642662 13 H s 10 -2.420432 1 C s
213 -1.519318 8 C s 155 -1.476857 6 C s
72 -1.358266 3 C s 186 1.244089 7 C py
14 1.166339 1 C s 300 1.103497 11 H s
Vector 253 Occ=0.000000D+00 E= 3.288119D+00
MO Center= -8.4D-01, 7.1D-01, -4.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.596230 2 O s 10 -3.893365 1 C s
310 3.384826 12 H s 72 -3.028665 3 C s
320 2.936901 13 H s 242 2.551433 9 O s
246 -1.678893 9 O s 14 1.658572 1 C s
6 -1.593420 1 C s 101 -1.501640 4 C s
Vector 254 Occ=0.000000D+00 E= 3.292251D+00
MO Center= -6.7D-02, 4.1D-01, 2.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.183122 9 O s 184 -1.953086 7 C s
72 -1.716078 3 C s 217 1.607465 8 C s
213 1.584166 8 C s 97 1.390074 4 C s
126 -1.395243 5 C s 155 1.364628 6 C s
310 1.015728 12 H s 214 0.961414 8 C px
Vector 255 Occ=0.000000D+00 E= 3.304632D+00
MO Center= -2.0D+00, 1.4D+00, -1.3D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.769308 7 C s 213 -3.366917 8 C s
126 2.885046 5 C s 155 -2.628254 6 C s
242 -2.613115 9 O s 97 -2.544865 4 C s
72 2.309161 3 C s 186 1.943570 7 C py
320 -1.627754 13 H s 217 -1.558471 8 C s
Vector 256 Occ=0.000000D+00 E= 3.311966D+00
MO Center= -1.2D+00, 1.0D+00, -6.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.986785 7 C s 213 -3.840915 8 C s
242 -3.652765 9 O s 126 3.348849 5 C s
155 -3.118145 6 C s 97 -2.805497 4 C s
186 2.371916 7 C py 72 2.244046 3 C s
214 -2.050671 8 C px 274 -2.049826 10 S s
Vector 257 Occ=0.000000D+00 E= 3.368207D+00
MO Center= -1.3D-01, 2.5D-01, -5.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.862600 5 C s 97 -6.759474 4 C s
184 4.596327 7 C s 68 4.317232 3 C s
99 3.757236 4 C py 72 3.180064 3 C s
127 -3.062484 5 C px 330 -2.665254 14 H s
122 -2.604176 5 C s 93 2.370171 4 C s
Vector 258 Occ=0.000000D+00 E= 3.417142D+00
MO Center= -9.4D-01, 4.7D-01, -5.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.243105 9 O s 213 2.755241 8 C s
155 -2.527255 6 C s 320 -2.427997 13 H s
310 -2.396801 12 H s 340 2.145110 15 H s
39 -1.971792 2 O s 6 1.892164 1 C s
14 -1.811420 1 C s 72 1.707764 3 C s
Vector 259 Occ=0.000000D+00 E= 3.447384D+00
MO Center= -5.0D-01, 6.3D-01, -2.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.510997 8 C s 126 -2.130323 5 C s
242 1.804455 9 O s 184 -1.693493 7 C s
159 -1.559564 6 C s 155 1.410941 6 C s
274 1.269272 10 S s 186 -1.050930 7 C py
216 0.905428 8 C pz 320 -0.886351 13 H s
Vector 260 Occ=0.000000D+00 E= 3.457930D+00
MO Center= -4.2D-02, 3.1D-01, 1.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.319704 9 O s 155 4.813758 6 C s
184 -3.836530 7 C s 213 3.478395 8 C s
186 -3.059623 7 C py 214 2.111168 8 C px
39 1.977858 2 O s 68 -1.750521 3 C s
157 1.723779 6 C py 97 -1.647443 4 C s
Vector 261 Occ=0.000000D+00 E= 3.473185D+00
MO Center= 3.7D-01, 3.2D-01, 2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.636108 6 C s 217 -4.462369 8 C s
155 -4.049937 6 C s 72 4.019673 3 C s
126 3.922285 5 C s 213 -2.815028 8 C s
74 -2.662044 3 C py 68 2.476633 3 C s
330 -2.300358 14 H s 188 -2.192846 7 C s
Vector 262 Occ=0.000000D+00 E= 3.484642D+00
MO Center= -1.9D-01, 6.3D-01, -8.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.707666 3 C s 217 -6.514889 8 C s
97 -5.612772 4 C s 159 5.251354 6 C s
188 -3.243196 7 C s 155 -3.198350 6 C s
74 -3.160897 3 C py 340 2.356699 15 H s
242 1.963388 9 O s 184 1.907712 7 C s
Vector 263 Occ=0.000000D+00 E= 3.491742D+00
MO Center= 1.4D-02, -1.5D-01, 7.7D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.291504 6 C s 72 2.187812 3 C s
217 -2.186865 8 C s 242 -1.417244 9 O s
159 1.296360 6 C s 188 -1.148685 7 C s
68 1.086882 3 C s 196 1.001501 7 C dyz
185 0.894068 7 C px 202 -0.882493 7 C dyz
Vector 264 Occ=0.000000D+00 E= 3.498794D+00
MO Center= -2.9D-01, 5.1D-02, -1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.168918 6 C s 68 -7.336073 3 C s
242 6.257135 9 O s 97 5.041670 4 C s
184 -3.472520 7 C s 10 -2.605260 1 C s
69 -2.298465 3 C px 98 -2.245312 4 C px
213 -2.211236 8 C s 217 2.216818 8 C s
Vector 265 Occ=0.000000D+00 E= 3.519812D+00
MO Center= -3.1D-01, 4.4D-01, -1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.822342 4 C s 184 -3.444006 7 C s
242 3.329303 9 O s 213 2.588962 8 C s
10 -2.351324 1 C s 246 -1.855458 9 O s
69 -1.575556 3 C px 155 -1.439922 6 C s
171 -1.276547 6 C dxz 143 1.178332 5 C dyy
Vector 266 Occ=0.000000D+00 E= 3.547549D+00
MO Center= 2.1D-02, 7.7D-01, 5.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.016251 4 C s 213 -3.120168 8 C s
159 2.565042 6 C s 350 2.457720 16 H s
217 -2.244686 8 C s 39 -2.221609 2 O s
215 -2.220000 8 C py 99 -2.064652 4 C py
127 2.067997 5 C px 10 1.872648 1 C s
Vector 267 Occ=0.000000D+00 E= 3.552480D+00
MO Center= 5.8D-02, 1.4D-01, 5.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.117046 7 C s 242 -1.691927 9 O s
213 -1.495846 8 C s 214 -1.383998 8 C px
97 -1.036041 4 C s 69 0.902237 3 C px
156 0.842401 6 C px 186 0.805894 7 C py
274 -0.697737 10 S s 70 -0.654070 3 C py
Vector 268 Occ=0.000000D+00 E= 3.569309D+00
MO Center= -4.6D-01, 7.4D-01, -2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.630323 7 C s 97 -5.047610 4 C s
213 -4.026328 8 C s 155 -3.824423 6 C s
242 -3.762002 9 O s 68 3.626188 3 C s
214 -3.029993 8 C px 186 2.650786 7 C py
126 2.104825 5 C s 69 1.869372 3 C px
Vector 269 Occ=0.000000D+00 E= 3.571446D+00
MO Center= -2.0D-01, 2.0D-01, -9.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.432074 7 C s 242 -6.210899 9 O s
213 -5.802526 8 C s 97 -5.251206 4 C s
186 5.148870 7 C py 214 -5.154057 8 C px
155 -4.699799 6 C s 216 -3.455974 8 C pz
68 3.356321 3 C s 159 -2.676719 6 C s
Vector 270 Occ=0.000000D+00 E= 3.579046D+00
MO Center= -2.2D-01, 3.1D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.773514 4 C s 71 -0.979985 3 C pz
225 -0.887738 8 C dyz 231 0.888085 8 C dyz
72 0.879706 3 C s 80 0.881209 3 C dyz
184 -0.703394 7 C s 98 -0.691021 4 C px
202 -0.631924 7 C dyz 83 0.619919 3 C dxy
Vector 271 Occ=0.000000D+00 E= 3.621679D+00
MO Center= 1.7D-01, -3.2D-03, 1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.262003 5 C s 97 -4.331437 4 C s
213 -3.601007 8 C s 39 3.539964 2 O s
155 -2.688736 6 C s 70 -2.365879 3 C py
214 -2.354428 8 C px 159 -2.275425 6 C s
242 -2.030263 9 O s 122 -1.887495 5 C s
Vector 272 Occ=0.000000D+00 E= 3.638785D+00
MO Center= -1.5D+00, 1.3D+00, -8.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.936203 8 C s 126 -8.239542 5 C s
39 -7.989326 2 O s 155 6.619752 6 C s
184 -6.483045 7 C s 68 -6.303866 3 C s
97 6.008777 4 C s 242 5.743161 9 O s
99 -4.569213 4 C py 70 4.359161 3 C py
Vector 273 Occ=0.000000D+00 E= 3.684296D+00
MO Center= -1.3D+00, 7.7D-01, -7.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.443297 8 C s 126 -4.604358 5 C s
39 4.397531 2 O s 155 3.702958 6 C s
68 -3.171341 3 C s 159 2.902070 6 C s
184 -2.797531 7 C s 350 -2.731686 16 H s
217 -2.460617 8 C s 10 -2.230795 1 C s
Vector 274 Occ=0.000000D+00 E= 3.689412D+00
MO Center= -2.0D+00, 1.4D+00, -1.2D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.681465 8 C s 310 -3.354026 12 H s
126 -2.731268 5 C s 9 2.475918 1 C pz
320 2.378295 13 H s 155 2.281303 6 C s
70 2.250468 3 C py 184 -2.187233 7 C s
68 -2.028711 3 C s 99 -1.869781 4 C py
Vector 275 Occ=0.000000D+00 E= 3.699038D+00
MO Center= -1.6D-01, 1.3D-01, -8.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.136715 6 C s 70 -4.799750 3 C py
39 3.819017 2 O s 217 -3.507367 8 C s
74 -3.275427 3 C py 43 3.258153 2 O s
157 2.939821 6 C py 242 -2.625003 9 O s
99 2.440320 4 C py 102 -2.446641 4 C px
Vector 276 Occ=0.000000D+00 E= 3.712479D+00
MO Center= 2.7D-01, 1.8D-01, 2.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.372731 6 C s 126 1.223737 5 C s
39 1.162709 2 O s 97 -1.085463 4 C s
115 -0.899913 4 C dyz 232 -0.819637 8 C dzz
155 -0.793489 6 C s 229 -0.783226 8 C dxz
68 0.752662 3 C s 101 -0.724731 4 C s
Vector 277 Occ=0.000000D+00 E= 3.720259D+00
MO Center= 1.5D-01, 1.6D-01, 1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.038691 8 C dxy 68 0.988858 3 C s
231 -0.873678 8 C dyz 138 0.863362 5 C dyz
225 0.860930 8 C dyz 97 -0.846171 4 C s
155 -0.814373 6 C s 144 -0.783624 5 C dyz
222 -0.682716 8 C dxy 83 0.639202 3 C dxy
Vector 278 Occ=0.000000D+00 E= 3.740983D+00
MO Center= 6.0D-02, 3.7D-01, 8.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.122485 4 C s 68 14.514429 3 C s
126 10.905839 5 C s 155 -9.562626 6 C s
184 7.625676 7 C s 213 -5.699607 8 C s
99 5.637385 4 C py 69 5.088685 3 C px
214 -4.608224 8 C px 127 -4.212313 5 C px
Vector 279 Occ=0.000000D+00 E= 3.762008D+00
MO Center= 2.3D-01, 1.1D-01, 1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.424886 3 C s 97 -4.503859 4 C s
213 -3.613526 8 C s 126 2.961153 5 C s
155 -2.742423 6 C s 184 2.535012 7 C s
186 2.029691 7 C py 10 1.510157 1 C s
157 -1.430916 6 C py 98 1.420134 4 C px
Vector 280 Occ=0.000000D+00 E= 3.766891D+00
MO Center= -9.7D-02, 3.0D-01, -3.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.029170 6 C s 72 4.001204 3 C s
184 -3.730168 7 C s 217 -2.937247 8 C s
68 2.717712 3 C s 10 2.216197 1 C s
126 -2.188287 5 C s 160 -1.869826 6 C px
188 -1.863332 7 C s 330 -1.812337 14 H s
Vector 281 Occ=0.000000D+00 E= 3.775139D+00
MO Center= -4.7D-02, 3.8D-01, 1.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.598706 6 C s 126 6.462227 5 C s
157 -2.616890 6 C py 159 -2.417585 6 C s
72 -2.253581 3 C s 217 2.237985 8 C s
97 -2.119695 4 C s 128 -2.064281 5 C py
127 -2.010342 5 C px 74 1.972000 3 C py
Vector 282 Occ=0.000000D+00 E= 3.781932D+00
MO Center= -3.3D-02, 4.0D-01, 8.6D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -12.425511 6 C s 126 11.806116 5 C s
184 7.139094 7 C s 97 -6.879415 4 C s
68 6.764266 3 C s 213 -5.787536 8 C s
157 -4.285125 6 C py 99 4.202589 4 C py
72 -4.026682 3 C s 186 3.903818 7 C py
Vector 283 Occ=0.000000D+00 E= 3.826279D+00
MO Center= -8.3D-02, 5.4D-01, -1.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.381276 8 C s 68 -4.999789 3 C s
184 -4.737601 7 C s 340 -4.153909 15 H s
217 -3.900130 8 C s 330 3.887972 14 H s
39 -3.481652 2 O s 155 2.939381 6 C s
10 2.855665 1 C s 70 2.767628 3 C py
Vector 284 Occ=0.000000D+00 E= 3.851649D+00
MO Center= -1.3D+00, 9.3D-01, -7.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.842245 2 O s 72 5.651641 3 C s
155 -5.278746 6 C s 68 5.246857 3 C s
184 5.210827 7 C s 213 -5.205432 8 C s
126 5.128792 5 C s 97 -4.513198 4 C s
70 -4.120919 3 C py 242 -4.033006 9 O s
Vector 285 Occ=0.000000D+00 E= 3.860901D+00
MO Center= -1.8D-01, 3.2D-01, -5.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.102857 3 C s 213 -6.119732 8 C s
155 -5.273952 6 C s 126 5.232514 5 C s
184 5.061037 7 C s 97 -4.402958 4 C s
72 3.816921 3 C s 39 3.369437 2 O s
214 -3.007273 8 C px 70 -2.840211 3 C py
Vector 286 Occ=0.000000D+00 E= 3.894447D+00
MO Center= 1.4D-01, -3.4D-01, 3.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.752612 8 C s 126 -5.479966 5 C s
68 -5.255025 3 C s 70 4.915935 3 C py
97 4.763629 4 C s 155 4.606078 6 C s
217 4.012609 8 C s 184 -3.901373 7 C s
274 -3.354641 10 S s 39 -3.305627 2 O s
Vector 287 Occ=0.000000D+00 E= 3.901437D+00
MO Center= 1.3D+00, -2.2D+00, 1.6D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.748169 8 C s 159 6.461747 6 C s
217 -4.901559 8 C s 184 4.718048 7 C s
68 4.348435 3 C s 97 -4.077735 4 C s
155 -3.441007 6 C s 126 3.255187 5 C s
101 -2.822222 4 C s 74 -2.456022 3 C py
Vector 288 Occ=0.000000D+00 E= 3.918016D+00
MO Center= 3.7D-01, -1.5D-01, 4.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -2.463369 10 S s 126 2.435777 5 C s
160 1.746799 6 C px 157 -1.735240 6 C py
159 1.688012 6 C s 274 -1.574908 10 S s
161 -1.532147 6 C py 266 -1.377501 10 S s
231 -1.277802 8 C dyz 144 1.121166 5 C dyz
Vector 289 Occ=0.000000D+00 E= 3.927838D+00
MO Center= 3.5D-01, -4.8D-01, 4.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.686673 10 S s 68 3.015064 3 C s
266 2.391038 10 S s 159 -2.036163 6 C s
184 1.990793 7 C s 213 -1.761612 8 C s
14 -1.562177 1 C s 157 1.454423 6 C py
160 -1.449321 6 C px 228 1.419158 8 C dxy
Vector 290 Occ=0.000000D+00 E= 3.953940D+00
MO Center= 5.6D-01, -3.9D-01, 4.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.800665 8 C s 217 3.664101 8 C s
184 -3.431736 7 C s 14 -2.721781 1 C s
155 2.588712 6 C s 122 2.549132 5 C s
143 2.482910 5 C dyy 98 -2.336683 4 C px
274 -2.332123 10 S s 156 -2.266404 6 C px
Vector 291 Occ=0.000000D+00 E= 3.967333D+00
MO Center= -2.7D+00, 1.8D+00, -1.5D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.133126 8 C s 159 -0.973304 6 C s
161 -0.726927 6 C py 199 -0.711473 7 C dxy
274 -0.656905 10 S s 305 -0.645245 11 H pz
185 -0.639303 7 C px 160 0.612842 6 C px
103 -0.609755 4 C py 314 0.599407 12 H py
Vector 292 Occ=0.000000D+00 E= 3.977815D+00
MO Center= -2.2D-01, 4.0D-01, 1.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.886821 3 C s 213 -9.070135 8 C s
155 -6.890251 6 C s 184 6.820077 7 C s
97 -6.747326 4 C s 126 6.151209 5 C s
70 -4.712995 3 C py 214 -4.323583 8 C px
242 -3.810838 9 O s 186 3.667690 7 C py
Vector 293 Occ=0.000000D+00 E= 3.990280D+00
MO Center= -4.5D-01, -2.2D-01, -9.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 3.780933 8 C py 126 3.407890 5 C s
184 3.174234 7 C s 10 3.109577 1 C s
155 -2.894421 6 C s 70 2.850894 3 C py
97 -2.230156 4 C s 14 2.001550 1 C s
185 -2.000253 7 C px 274 -1.769700 10 S s
Vector 294 Occ=0.000000D+00 E= 4.027782D+00
MO Center= 9.4D-02, -4.5D-01, 4.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.576521 5 C s 155 -3.811149 6 C s
97 -3.048223 4 C s 242 3.060369 9 O s
127 -2.198560 5 C px 266 2.052324 10 S s
170 1.984739 6 C dxy 68 1.862411 3 C s
172 1.810065 6 C dyy 267 1.796377 10 S s
Vector 295 Occ=0.000000D+00 E= 4.086917D+00
MO Center= -2.7D+00, 1.5D+00, -1.5D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.069427 10 S s 217 0.991200 8 C s
160 0.794032 6 C px 323 -0.775126 13 H px
326 0.654028 13 H px 161 -0.650102 6 C py
318 -0.634152 12 H pz 68 0.626411 3 C s
242 -0.610281 9 O s 315 0.603128 12 H pz
Vector 296 Occ=0.000000D+00 E= 4.100842D+00
MO Center= -4.5D-01, 7.7D-01, -2.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.273794 3 C s 155 6.054166 6 C s
68 -5.502540 3 C s 213 5.405223 8 C s
217 -4.932651 8 C s 184 -4.738487 7 C s
126 -3.689322 5 C s 101 3.633994 4 C s
188 -3.473228 7 C s 97 3.450317 4 C s
Vector 297 Occ=0.000000D+00 E= 4.120677D+00
MO Center= 5.9D-01, 9.7D-01, 4.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -9.069094 8 C s 68 8.848722 3 C s
155 -8.494515 6 C s 184 7.404691 7 C s
126 6.477536 5 C s 97 -5.743648 4 C s
70 -3.823478 3 C py 72 3.517389 3 C s
215 -3.172258 8 C py 83 -3.043339 3 C dxy
Vector 298 Occ=0.000000D+00 E= 4.126367D+00
MO Center= 4.2D-01, 8.7D-01, 3.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.936394 3 C s 155 -8.759991 6 C s
213 -8.585700 8 C s 184 7.595511 7 C s
126 6.527251 5 C s 97 -5.996368 4 C s
70 -3.510048 3 C py 215 -2.906123 8 C py
83 -2.867179 3 C dxy 99 2.762860 4 C py
Vector 299 Occ=0.000000D+00 E= 4.161785D+00
MO Center= 6.9D-01, -5.6D-01, 4.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.783047 3 C s 213 -4.529426 8 C s
155 -4.483203 6 C s 184 3.788964 7 C s
126 3.346952 5 C s 97 -2.868399 4 C s
70 -1.987671 3 C py 99 1.535149 4 C py
186 1.521526 7 C py 214 -1.502797 8 C px
Vector 300 Occ=0.000000D+00 E= 4.172650D+00
MO Center= 7.1D-01, 1.2D-01, 4.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.989899 6 C px 274 -0.765714 10 S s
267 -0.720026 10 S s 355 0.647743 16 H pz
266 -0.630679 10 S s 217 0.626798 8 C s
72 -0.583435 3 C s 335 -0.576864 14 H pz
202 -0.568706 7 C dyz 358 -0.550621 16 H pz
Vector 301 Occ=0.000000D+00 E= 4.192065D+00
MO Center= -8.4D-01, 1.0D+00, -4.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.243554 3 C s 155 -3.153126 6 C s
97 -2.885128 4 C s 64 -2.585693 3 C s
126 2.211050 5 C s 151 2.209302 6 C s
274 -2.193898 10 S s 72 2.114706 3 C s
180 -2.070312 7 C s 198 -1.905519 7 C dxx
Vector 302 Occ=0.000000D+00 E= 4.226083D+00
MO Center= -3.9D-01, 5.6D-01, -2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.082248 4 C s 184 -8.927968 7 C s
155 7.033102 6 C s 126 -6.215331 5 C s
68 -5.322640 3 C s 213 5.068608 8 C s
114 -4.299908 4 C dyy 330 4.226097 14 H s
93 -3.441729 4 C s 340 -3.017909 15 H s
Vector 303 Occ=0.000000D+00 E= 4.243233D+00
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.920749 4 C s 126 -1.871888 5 C s
68 -1.768937 3 C s 10 -1.550664 1 C s
340 -1.548626 15 H s 184 -1.538250 7 C s
155 1.362850 6 C s 159 1.216502 6 C s
114 -1.201661 4 C dyy 213 1.165772 8 C s
Vector 304 Occ=0.000000D+00 E= 4.260924D+00
MO Center= -3.6D-01, 1.9D-01, -1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.341190 5 C s 97 -6.340910 4 C s
155 -5.908280 6 C s 184 4.705384 7 C s
159 4.381271 6 C s 213 -3.568158 8 C s
217 -2.772886 8 C s 68 2.644638 3 C s
122 -2.623663 5 C s 170 2.132334 6 C dxy
Vector 305 Occ=0.000000D+00 E= 4.274967D+00
MO Center= -6.8D-01, 6.0D-01, -3.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.005539 5 C s 97 -4.762368 4 C s
155 -3.740909 6 C s 122 -3.412169 5 C s
340 3.337866 15 H s 68 3.306532 3 C s
350 -3.134995 16 H s 201 2.683018 7 C dyy
213 -2.662873 8 C s 140 -2.514951 5 C dxx
Vector 306 Occ=0.000000D+00 E= 4.289276D+00
MO Center= 5.1D-02, -6.9D-02, 1.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.712542 6 C s 217 -4.186125 8 C s
242 -2.982188 9 O s 184 2.859445 7 C s
267 -2.860878 10 S s 266 -2.744460 10 S s
72 2.518977 3 C s 74 -2.431719 3 C py
68 -2.318880 3 C s 155 -2.300522 6 C s
Vector 307 Occ=0.000000D+00 E= 4.304545D+00
MO Center= -1.2D+00, 6.8D-01, -7.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.815577 8 C s 159 -4.784330 6 C s
97 4.399282 4 C s 126 -4.315558 5 C s
72 -3.475599 3 C s 350 2.644632 16 H s
330 2.569712 14 H s 114 -2.536842 4 C dyy
122 2.495114 5 C s 188 2.498857 7 C s
Vector 308 Occ=0.000000D+00 E= 4.322453D+00
MO Center= 1.1D+00, -1.7D-01, 9.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.502588 7 C s 97 -4.922551 4 C s
68 3.850168 3 C s 213 -3.384238 8 C s
266 3.096622 10 S s 267 3.050947 10 S s
159 2.520730 6 C s 161 2.508910 6 C py
128 2.246184 5 C py 217 -2.228332 8 C s
Vector 309 Occ=0.000000D+00 E= 4.359131D+00
MO Center= 4.5D-01, -7.0D-02, 3.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.218927 6 C s 126 7.697660 5 C s
184 6.539821 7 C s 97 -5.681699 4 C s
213 -5.278596 8 C s 180 -4.816494 7 C s
93 4.691939 4 C s 217 -4.663326 8 C s
72 4.636712 3 C s 122 -4.651626 5 C s
Vector 310 Occ=0.000000D+00 E= 4.395401D+00
MO Center= -2.9D-01, -4.5D-02, -1.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.546435 6 C s 217 4.214045 8 C s
159 -3.932971 6 C s 39 3.747174 2 O s
70 -2.892117 3 C py 213 -2.802931 8 C s
184 -2.549761 7 C s 72 -2.283357 3 C s
185 -2.265550 7 C px 340 -2.249290 15 H s
Vector 311 Occ=0.000000D+00 E= 4.428323D+00
MO Center= -1.8D+00, 1.0D+00, -9.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.421575 1 C s 155 3.904887 6 C s
72 3.481630 3 C s 39 -3.141560 2 O s
43 -3.103485 2 O s 14 2.649796 1 C s
126 -2.446229 5 C s 215 2.384726 8 C py
101 2.096631 4 C s 70 1.920215 3 C py
Vector 312 Occ=0.000000D+00 E= 4.467857D+00
MO Center= 2.3D-01, 1.1D-01, 2.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.298076 4 C s 217 -5.809535 8 C s
68 -5.685385 3 C s 72 5.657030 3 C s
155 -3.451550 6 C s 93 -3.372158 4 C s
201 3.100400 7 C dyy 340 -3.099956 15 H s
188 -3.046909 7 C s 350 -2.889114 16 H s
Vector 313 Occ=0.000000D+00 E= 4.489706D+00
MO Center= 7.9D-01, 1.2D+00, 5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -5.749323 5 C py 98 5.683826 4 C px
184 -5.110940 7 C s 70 4.843103 3 C py
72 -3.890510 3 C s 100 3.627602 4 C pz
157 -3.569192 6 C py 156 -3.528907 6 C px
185 -3.088054 7 C px 99 -2.885884 4 C py
Vector 314 Occ=0.000000D+00 E= 4.552943D+00
MO Center= -7.0D-02, -4.8D-01, -6.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.692126 8 C s 340 -5.060731 15 H s
142 4.467701 5 C dxz 72 4.270425 3 C s
159 -4.170782 6 C s 114 -3.868856 4 C dyy
330 3.884563 14 H s 141 3.359410 5 C dxy
101 3.272152 4 C s 185 3.216162 7 C px
Vector 315 Occ=0.000000D+00 E= 4.586263D+00
MO Center= 3.4D-01, -1.7D-02, 2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 4.390271 14 H s 155 3.867229 6 C s
114 -3.810040 4 C dyy 72 -3.549767 3 C s
170 -3.207559 6 C dxy 215 3.133734 8 C py
340 -3.071359 15 H s 185 -2.857738 7 C px
69 2.843254 3 C px 83 -2.763506 3 C dxy
Vector 316 Occ=0.000000D+00 E= 4.646321D+00
MO Center= -1.4D+00, 1.1D+00, -8.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.289827 8 C s 70 3.844626 3 C py
83 3.808141 3 C dxy 10 3.680105 1 C s
228 3.042523 8 C dxy 215 3.007609 8 C py
230 -2.938808 8 C dyy 72 2.613850 3 C s
170 -2.492310 6 C dxy 198 2.440972 7 C dxx
Vector 317 Occ=0.000000D+00 E= 4.725529D+00
MO Center= -6.8D-01, 1.0D+00, -3.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.482108 3 C s 83 -4.892312 3 C dxy
230 4.763316 8 C dyy 93 4.418986 4 C s
122 -4.044885 5 C s 98 3.876955 4 C px
209 3.872891 8 C s 97 -3.751304 4 C s
64 -3.617862 3 C s 128 -3.634079 5 C py
Vector 318 Occ=0.000000D+00 E= 4.879222D+00
MO Center= 4.3D-01, 5.7D-01, 3.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.256624 3 C s 217 -5.961364 8 C s
97 4.703889 4 C s 159 3.532059 6 C s
188 -3.336317 7 C s 184 -3.178388 7 C s
350 2.935887 16 H s 83 2.717061 3 C dxy
160 -2.410722 6 C px 74 -2.387708 3 C py
Vector 319 Occ=0.000000D+00 E= 4.931078D+00
MO Center= 2.8D-01, 6.1D-02, 1.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.470045 15 H s 68 3.537182 3 C s
142 -3.439944 5 C dxz 141 -3.097496 5 C dxy
330 -2.817842 14 H s 114 2.505752 4 C dyy
126 -2.350131 5 C s 43 -2.318732 2 O s
213 2.173629 8 C s 140 -2.069955 5 C dxx
Vector 320 Occ=0.000000D+00 E= 5.131030D+00
MO Center= 4.1D-01, 2.8D-02, 2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.707374 6 C s 217 -3.500470 8 C s
74 -2.546081 3 C py 161 2.323150 6 C py
68 2.285778 3 C s 103 2.292489 4 C py
201 2.259344 7 C dyy 274 2.218726 10 S s
170 2.081803 6 C dxy 184 1.989301 7 C s
Vector 321 Occ=0.000000D+00 E= 5.168579D+00
MO Center= -2.7D+00, 1.6D+00, -1.5D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.183089 1 C pz 22 -1.093167 1 C dyz
72 -1.035335 3 C s 310 -0.839198 12 H s
325 0.722649 13 H pz 320 0.678082 13 H s
19 0.649025 1 C dxy 7 -0.624818 1 C px
217 0.591758 8 C s 313 -0.592953 12 H px
Vector 322 Occ=0.000000D+00 E= 5.207330D+00
MO Center= -1.5D+00, 2.0D+00, -9.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.453546 3 C s 38 1.292218 2 O pz
42 -1.041919 2 O pz 34 -1.010135 2 O pz
217 -1.003559 8 C s 75 -0.725124 3 C pz
188 -0.728389 7 C s 36 -0.714345 2 O px
160 -0.683977 6 C px 46 0.665964 2 O pz
Vector 323 Occ=0.000000D+00 E= 5.229611D+00
MO Center= -2.4D+00, 2.1D+00, -1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.700120 3 C py 39 -1.600164 2 O s
8 -1.516846 1 C py 213 1.403288 8 C s
300 1.173311 11 H s 68 -1.139652 3 C s
215 1.124970 8 C py 16 0.991948 1 C py
304 -0.889180 11 H py 19 0.814933 1 C dxy
Vector 324 Occ=0.000000D+00 E= 5.234832D+00
MO Center= 3.2D-01, -3.4D-01, 1.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.867117 3 C s 217 -2.612379 8 C s
188 -1.822671 7 C s 182 -1.432561 7 C py
219 -1.429928 8 C py 101 1.394947 4 C s
131 1.281382 5 C px 211 -1.211133 8 C py
94 -1.195619 4 C px 190 1.134296 7 C py
Vector 325 Occ=0.000000D+00 E= 5.301795D+00
MO Center= -7.6D-02, 6.9D-01, 8.5D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.295670 3 C s 217 -3.054804 8 C s
114 2.898672 4 C dyy 142 -2.272449 5 C dxz
340 2.255783 15 H s 330 -2.123456 14 H s
140 -2.080323 5 C dxx 83 2.000551 3 C dxy
188 -1.929792 7 C s 93 1.636658 4 C s
Vector 326 Occ=0.000000D+00 E= 5.307651D+00
MO Center= -1.2D+00, -6.1D-02, -7.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.274009 3 C s 217 -2.023874 8 C s
114 1.832404 4 C dyy 83 1.517261 3 C dxy
142 -1.502347 5 C dxz 340 1.404996 15 H s
213 1.362171 8 C s 330 -1.355094 14 H s
184 -1.286125 7 C s 140 -1.235295 5 C dxx
Vector 327 Occ=0.000000D+00 E= 5.362608D+00
MO Center= 3.4D-01, 1.2D-02, 2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.957200 3 C s 217 -3.323920 8 C s
124 2.605583 5 C py 112 2.056198 4 C dxy
188 -1.998647 7 C s 153 1.879991 6 C py
94 -1.798426 4 C px 97 -1.734456 4 C s
181 1.735530 7 C px 101 1.724815 4 C s
Vector 328 Occ=0.000000D+00 E= 5.627180D+00
MO Center= -1.6D+00, 2.3D-02, -1.0D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.201096 3 C py 72 3.452182 3 C s
215 3.224176 8 C py 217 -2.977951 8 C s
10 2.841750 1 C s 43 -2.278893 2 O s
159 2.059288 6 C s 99 -1.909349 4 C py
228 1.865639 8 C dxy 39 -1.833129 2 O s
Vector 329 Occ=0.000000D+00 E= 5.717222D+00
MO Center= -1.4D+00, 1.4D+00, -8.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.340875 4 C s 215 -3.483480 8 C py
69 -3.259003 3 C px 126 -2.993877 5 C s
184 -2.597365 7 C s 185 2.223501 7 C px
71 -2.148512 3 C pz 155 2.039173 6 C s
98 -1.842927 4 C px 213 1.850979 8 C s
Vector 330 Occ=0.000000D+00 E= 6.086070D+00
MO Center= -1.2D+00, 1.8D+00, -7.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.891341 8 C s 97 3.394142 4 C s
83 2.751439 3 C dxy 70 2.713980 3 C py
184 -2.710126 7 C s 68 -2.530243 3 C s
214 2.310372 8 C px 126 -1.954359 5 C s
159 1.836883 6 C s 86 1.754241 3 C dyz
Vector 331 Occ=0.000000D+00 E= 6.484671D+00
MO Center= -1.6D+00, -4.4D-01, -1.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.636944 4 C s 68 4.513401 3 C s
184 4.273778 7 C s 72 -3.813744 3 C s
155 -3.648253 6 C s 217 3.319480 8 C s
126 3.288165 5 C s 213 -3.283205 8 C s
229 -3.003655 8 C dxz 83 -2.952505 3 C dxy
Vector 332 Occ=0.000000D+00 E= 7.049697D+00
MO Center= -1.9D+00, -5.7D-01, -1.2D+00, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 1.562669 9 O dyz 251 -0.920063 9 O dxy
260 -0.822872 9 O dyz 257 0.475707 9 O dxy
159 0.457792 6 C s 231 0.441856 8 C dyz
10 0.423641 1 C s 217 -0.358105 8 C s
252 -0.347208 9 O dxz 14 0.325540 1 C s
Vector 333 Occ=0.000000D+00 E= 7.120444D+00
MO Center= -1.4D+00, 1.8D+00, -9.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.594604 2 O dyz 57 -1.038896 2 O dyz
48 -0.984121 2 O dxy 72 0.669606 3 C s
54 0.620481 2 O dxy 213 -0.600413 8 C s
28 0.565601 1 C dyz 70 -0.447731 3 C py
217 -0.428599 8 C s 13 -0.400527 1 C pz
Vector 334 Occ=0.000000D+00 E= 7.192855D+00
MO Center= -1.9D+00, -5.8D-01, -1.2D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.857770 1 C s 230 1.729722 8 C dyy
83 -1.689264 3 C dxy 228 -1.337367 8 C dxy
64 -1.103330 3 C s 97 -1.089675 4 C s
43 -1.045531 2 O s 198 -1.035068 7 C dxx
68 1.024595 3 C s 86 -1.000539 3 C dyz
Vector 335 Occ=0.000000D+00 E= 7.199171D+00
MO Center= -1.4D+00, 1.8D+00, -9.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.963106 2 O dxz 47 -0.813638 2 O dxx
52 0.792777 2 O dzz 55 -0.669758 2 O dxz
86 0.627707 3 C dyz 58 -0.576496 2 O dzz
53 0.569819 2 O dxx 70 -0.430124 3 C py
254 0.431518 9 O dyz 26 -0.371847 1 C dxz
Vector 336 Occ=0.000000D+00 E= 7.285622D+00
MO Center= -1.8D+00, -1.5D-01, -1.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -0.802109 9 O dzz 250 0.776003 9 O dxx
252 -0.703789 9 O dxz 261 0.593213 9 O dzz
256 -0.558610 9 O dxx 258 0.508316 9 O dxz
51 -0.497594 2 O dyz 254 -0.451959 9 O dyz
227 -0.448389 8 C dxx 86 0.418711 3 C dyz
Vector 337 Occ=0.000000D+00 E= 7.319175D+00
MO Center= -1.4D+00, 2.0D+00, -8.6D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.407202 2 O s 97 -2.524714 4 C s
41 -1.750034 2 O py 93 1.604263 4 C s
84 -1.561071 3 C dxz 82 -1.461441 3 C dxx
64 -1.313447 3 C s 114 1.206929 4 C dyy
69 1.195517 3 C px 126 1.189062 5 C s
Vector 338 Occ=0.000000D+00 E= 7.516243D+00
MO Center= -1.9D+00, -3.7D-01, -1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.193632 3 C s 228 2.067934 8 C dxy
215 -1.476643 8 C py 231 1.368826 8 C dyz
10 -1.049459 1 C s 251 -1.028879 9 O dxy
83 0.975767 3 C dxy 257 0.962071 9 O dxy
69 -0.935370 3 C px 244 0.898451 9 O py
Vector 339 Occ=0.000000D+00 E= 7.622378D+00
MO Center= -1.8D+00, 1.8D-01, -1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.665725 9 O s 184 -4.145981 7 C s
68 -3.144020 3 C s 214 3.093515 8 C px
155 2.162761 6 C s 97 2.033450 4 C s
227 -2.026536 8 C dxx 213 2.015198 8 C s
216 2.000372 8 C pz 180 1.948975 7 C s
Vector 340 Occ=0.000000D+00 E= 7.699974D+00
MO Center= -1.5D+00, 1.6D+00, -9.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.109621 9 O s 39 -2.812919 2 O s
85 2.246428 3 C dyy 209 -2.159268 8 C s
68 -2.123254 3 C s 184 -2.092883 7 C s
213 2.090671 8 C s 97 1.977991 4 C s
230 -1.847673 8 C dyy 214 1.667848 8 C px
Vector 341 Occ=0.000000D+00 E= 7.746715D+00
MO Center= -1.5D+00, 1.5D+00, -9.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.027840 9 O s 213 -4.991147 8 C s
68 4.909324 3 C s 184 4.159940 7 C s
39 3.789125 2 O s 70 -3.774236 3 C py
214 -3.467054 8 C px 97 -3.362787 4 C s
64 -2.477106 3 C s 155 -2.444526 6 C s
Vector 342 Occ=0.000000D+00 E= 8.763284D+00
MO Center= 8.2D-01, -2.5D-03, 5.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.041383 6 C s 122 3.966469 5 C s
93 2.943718 4 C s 155 2.881274 6 C s
126 2.832406 5 C s 180 2.820865 7 C s
68 2.409594 3 C s 184 1.990497 7 C s
163 -1.864919 6 C dxx 168 -1.871039 6 C dzz
Vector 343 Occ=0.000000D+00 E= 8.880418D+00
MO Center= 2.1D-01, 4.2D-01, 1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.333565 4 C s 68 4.289450 3 C s
180 -3.393022 7 C s 155 -3.021828 6 C s
64 2.892583 3 C s 72 2.742714 3 C s
151 -2.731950 6 C s 97 2.332145 4 C s
108 -1.874269 4 C dyy 110 -1.866864 4 C dzz
Vector 344 Occ=0.000000D+00 E= 8.923796D+00
MO Center= -3.1D-01, -1.8D-02, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 4.795991 8 C s 68 3.819625 3 C s
213 3.327389 8 C s 64 2.886441 3 C s
122 -2.782061 5 C s 180 2.554414 7 C s
184 2.282486 7 C s 221 -2.170187 8 C dxx
224 -2.163718 8 C dyy 226 -2.166383 8 C dzz
Vector 345 Occ=0.000000D+00 E= 8.972671D+00
MO Center= -2.5D+00, 1.9D+00, -1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.356816 1 C s 6 5.339491 1 C s
27 -3.241823 1 C dyy 18 -3.164611 1 C dxx
21 -3.144842 1 C dyy 23 -3.155371 1 C dzz
29 -3.116766 1 C dzz 24 -3.055771 1 C dxx
43 -2.112789 2 O s 14 1.928010 1 C s
Vector 346 Occ=0.000000D+00 E= 9.076290D+00
MO Center= 1.2D-01, 1.8D-01, 9.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.734998 8 C s 126 5.060594 5 C s
68 -4.574438 3 C s 122 3.311669 5 C s
209 3.074376 8 C s 155 -2.707793 6 C s
10 -2.244374 1 C s 151 -2.169945 6 C s
184 -2.063251 7 C s 217 -2.019359 8 C s
Vector 347 Occ=0.000000D+00 E= 9.114155D+00
MO Center= 2.3D-01, 1.1D-01, 1.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.392988 4 C s 159 5.398542 6 C s
184 5.402754 7 C s 68 -4.579691 3 C s
155 -4.161404 6 C s 217 -3.424564 8 C s
180 3.205719 7 C s 93 2.916367 4 C s
151 -2.507883 6 C s 64 -2.374734 3 C s
Vector 348 Occ=0.000000D+00 E= 9.214847D+00
MO Center= 3.4D-01, 1.9D-01, 2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.419241 4 C s 126 7.212065 5 C s
213 -7.086979 8 C s 68 6.866875 3 C s
155 -6.698375 6 C s 184 6.613513 7 C s
159 2.567099 6 C s 122 2.265774 5 C s
93 -2.111235 4 C s 217 -1.991942 8 C s
Vector 349 Occ=0.000000D+00 E= 1.249281D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 5.259347 10 S s 267 4.535125 10 S s
264 -3.194055 10 S s 160 -3.072400 6 C px
274 2.980378 10 S s 161 2.645630 6 C py
287 -2.522119 10 S dxx 290 -2.519805 10 S dyy
292 -2.520286 10 S dzz 217 -2.470886 8 C s
Vector 350 Occ=0.000000D+00 E= 1.750524D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.374466 7 C s 273 -1.283176 10 S pz
270 1.123883 10 S pz 72 1.097200 3 C s
280 0.915377 10 S pz 217 -0.885782 8 C s
157 0.865007 6 C py 156 0.833101 6 C px
185 0.816102 7 C px 128 0.768421 5 C py
Vector 351 Occ=0.000000D+00 E= 1.761109D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.614740 5 C s 274 -1.325843 10 S s
217 1.211845 8 C s 271 1.049694 10 S px
160 1.022882 6 C px 97 -0.952720 4 C s
268 -0.912307 10 S px 272 0.896490 10 S py
72 -0.876598 3 C s 157 -0.866023 6 C py
Vector 352 Occ=0.000000D+00 E= 1.788737D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.515922 7 C s 155 -3.040092 6 C s
126 2.940941 5 C s 159 -2.876815 6 C s
213 -2.376471 8 C s 217 1.952624 8 C s
97 -1.823547 4 C s 156 1.829986 6 C px
157 -1.685116 6 C py 186 1.677981 7 C py
Vector 353 Occ=0.000000D+00 E= 1.799949D+01
MO Center= -1.5D+00, 1.4D+00, -9.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 6.519952 2 O s 39 6.307045 2 O s
238 3.798190 9 O s 242 3.450611 9 O s
50 -2.890774 2 O dyy 47 -2.856689 2 O dxx
52 -2.867176 2 O dzz 53 -2.538976 2 O dxx
58 -2.502043 2 O dzz 56 -2.425849 2 O dyy
Vector 354 Occ=0.000000D+00 E= 1.814258D+01
MO Center= -1.8D+00, 9.1D-03, -1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.649793 9 O s 238 6.327358 9 O s
213 4.870225 8 C s 39 -4.763203 2 O s
68 -4.434957 3 C s 184 -3.872728 7 C s
35 -3.638408 2 O s 214 3.073653 8 C px
97 3.043574 4 C s 72 -3.002808 3 C s
Vector 355 Occ=0.000000D+00 E= 3.489009D+01
MO Center= 4.1D-01, 1.0D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.314306 5 C s 126 3.203099 5 C s
180 3.173638 7 C s 213 3.128397 8 C s
68 3.101453 3 C s 184 2.924448 7 C s
93 2.739690 4 C s 10 2.641721 1 C s
97 2.533837 4 C s 151 2.254418 6 C s
Vector 356 Occ=0.000000D+00 E= 3.550849D+01
MO Center= -2.4D+00, 1.7D+00, -1.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.651839 1 C s 6 4.579259 1 C s
2 -4.364983 1 C s 27 -3.350364 1 C dyy
29 -3.237905 1 C dzz 24 -3.188923 1 C dxx
18 -2.671514 1 C dxx 21 -2.677903 1 C dyy
23 -2.679874 1 C dzz 1 2.444941 1 C s
Vector 357 Occ=0.000000D+00 E= 3.595674D+01
MO Center= 5.6D-01, -2.1D-01, 3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.781960 5 C s 184 -4.717875 7 C s
122 4.037555 5 C s 180 -4.020495 7 C s
118 -3.162267 5 C s 176 3.087940 7 C s
72 2.678678 3 C s 10 -2.509943 1 C s
201 2.420129 7 C dyy 140 -2.363219 5 C dxx
Vector 358 Occ=0.000000D+00 E= 3.601578D+01
MO Center= -1.9D-01, 5.4D-01, -9.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.935441 8 C s 97 -5.100910 4 C s
93 -3.964288 4 C s 209 3.688613 8 C s
184 -3.459109 7 C s 205 -3.251078 8 C s
89 3.115315 4 C s 126 3.068689 5 C s
114 2.600374 4 C dyy 227 -2.554304 8 C dxx
Vector 359 Occ=0.000000D+00 E= 3.625738D+01
MO Center= -1.3D-01, 6.7D-01, -5.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.558776 3 C s 159 -5.999039 6 C s
64 4.208618 3 C s 155 3.888060 6 C s
60 -3.839367 3 C s 97 -3.419370 4 C s
85 -3.316235 3 C dyy 217 3.327702 8 C s
74 3.038665 3 C py 82 -3.039041 3 C dxx
Vector 360 Occ=0.000000D+00 E= 3.632245D+01
MO Center= 5.8D-01, -2.4D-01, 3.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.177136 6 C s 151 4.957766 6 C s
72 -3.655755 3 C s 147 -3.651113 6 C s
217 3.643486 8 C s 159 -2.684976 6 C s
209 -2.665195 8 C s 172 -2.568592 6 C dyy
169 -2.497295 6 C dxx 93 -2.451598 4 C s
Vector 361 Occ=0.000000D+00 E= 3.666464D+01
MO Center= 7.1D-02, 1.7D-01, 5.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.216267 8 C s 97 4.379589 4 C s
184 -4.156854 7 C s 68 -4.078879 3 C s
126 -3.550623 5 C s 155 3.230092 6 C s
159 -3.239005 6 C s 93 2.989934 4 C s
209 2.855841 8 C s 180 -2.713699 7 C s
Vector 362 Occ=0.000000D+00 E= 6.775645D+01
MO Center= -1.8D+00, 1.9D-01, -1.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.571493 9 O s 238 4.228188 9 O s
39 3.656722 2 O s 234 -3.625797 9 O s
35 2.958478 2 O s 31 -2.445112 2 O s
233 2.256122 9 O s 213 2.211877 8 C s
261 -2.214403 9 O dzz 256 -2.202819 9 O dxx
Vector 363 Occ=0.000000D+00 E= 6.852730D+01
MO Center= -1.5D+00, 1.3D+00, -9.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.316851 2 O s 242 -5.613368 9 O s
213 -5.179312 8 C s 68 4.966341 3 C s
35 4.256263 2 O s 184 4.097046 7 C s
31 -3.681272 2 O s 70 -3.503358 3 C py
72 3.361462 3 C s 97 -3.275818 4 C s
Vector 364 Occ=0.000000D+00 E= 1.947623D+02
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 1.950480 10 S s 264 -1.742758 10 S s
262 -1.553833 10 S s 266 1.199156 10 S s
267 1.059620 10 S s 265 0.835839 10 S s
160 -0.745610 6 C px 274 0.732871 10 S s
161 0.642275 6 C py 287 -0.609265 10 S dxx
center of mass
--------------
x = 0.05379043 y = -0.04935776 z = 0.01373632
moments of inertia (a.u.)
------------------
1849.140311434178 899.200560344598 -929.289936574007
899.200560344598 2131.572796242327 508.864646235050
-929.289936574007 508.864646235050 2849.003801860742
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -41.000000 -41.000000 81.000000
1 1 0 0 0.422533 0.236463 0.236463 -0.050393
1 0 1 0 0.634760 0.351687 0.351687 -0.068614
1 0 0 1 0.587653 0.353194 0.353194 -0.118736
2 2 0 0 -65.896624 -454.639589 -454.639589 843.382554
2 1 1 0 1.980158 241.219537 241.219537 -480.458917
2 1 0 1 -6.927020 -254.383787 -254.383787 501.840555
2 0 2 0 -59.738946 -379.955005 -379.955005 700.171063
2 0 1 1 -0.911319 137.526346 137.526346 -275.964011
2 0 0 2 -57.831137 -184.751670 -184.751670 311.672203
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 17
No. of electrons : 82
Alpha electrons : 41
Beta electrons : 41
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 368
number of shells: 156
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 17.0 434
S 1.00 88 21.0 590
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 844
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.932389 3.666649 -2.858912 0.000192 0.000686 -0.000895
2 O -2.582592 4.068133 -1.608423 -0.000065 -0.000030 0.000344
3 C -1.164584 2.067464 -0.671210 -0.000142 0.000485 -0.000420
4 C 0.933381 2.786994 0.712347 0.000323 -0.000066 0.001050
5 C 2.629374 1.034773 1.746686 0.000393 -0.000247 -0.000490
6 C 2.154977 -1.514847 1.322425 0.000163 0.000143 0.000179
7 C 0.063830 -2.289738 -0.059739 -0.000208 0.000016 -0.000067
8 C -1.751505 -0.576857 -1.115518 0.000286 0.000158 0.000449
9 O -3.665904 -1.335550 -2.354838 -0.000329 -0.000035 0.000260
10 S 4.433598 -3.790118 2.472853 0.000045 0.000026 -0.000081
11 H -5.630953 5.562996 -3.278470 -0.000033 -0.000508 -0.000095
12 H -6.289006 2.670706 -1.669239 -0.000876 -0.000406 0.000232
13 H -4.711589 2.590028 -4.596309 0.000033 -0.000073 -0.000429
14 H 1.248155 4.792959 0.982093 0.000089 -0.000056 -0.000109
15 H 4.225025 1.648162 2.863450 0.000262 0.000051 0.000253
16 H -0.261104 -4.272786 -0.435675 -0.000041 0.000138 0.000074
17 H 2.820967 -5.326083 3.699374 -0.000091 -0.000284 -0.000256
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 67.23 |
----------------------------------------
| WALL | 0.03 | 67.30 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -819.79160315 -1.6D-05 0.00105 0.00034 0.00116 0.00349 1457.3
ok
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 17
No. of electrons : 82
Alpha electrons : 41
Beta electrons : 41
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 368
number of shells: 156
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 17.0 434
S 1.00 88 21.0 590
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 844
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.12417E-07
Largest S eigenvalue : 9.15981E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.12D-07 1.84D-06 6.36D-06 9.16D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Time after variat. SCF: 1461.4
Time prior to 1st pass: 1461.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249494
Stack Space remaining (MW): 62.26 62256812
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -819.7915985454 -1.39D+03 1.98D-04 7.38D-05 1488.5
d= 0,ls=0.0,diis 2 -819.7916068302 -8.28D-06 2.51D-05 1.11D-05 1515.7
d= 0,ls=0.0,diis 3 -819.7916062500 5.80D-07 2.04D-05 1.63D-05 1542.9
d= 0,ls=0.0,diis 4 -819.7916078458 -1.60D-06 5.28D-06 8.27D-07 1569.7
d= 0,ls=0.0,diis 5 -819.7916079352 -8.93D-08 1.77D-06 1.41D-07 1596.9
Total DFT energy = -819.791607935166
One electron energy = -2261.653090427548
Coulomb energy = 958.908681582846
Exchange-Corr. energy = -83.773384326998
Nuclear repulsion energy = 566.726185236534
Numeric. integr. density = 81.999930710582
Total iterative time = 135.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-8.871723D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 0.654154 10 S s 262 0.410929 10 S s
Vector 2 Occ=2.000000D+00 E=-1.900386D+01
MO Center= -1.4D+00, 2.2D+00, -8.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552753 2 O s 31 0.463122 2 O s
39 0.044713 2 O s
Vector 3 Occ=2.000000D+00 E=-1.889076D+01
MO Center= -1.9D+00, -7.1D-01, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.552712 9 O s 234 0.463250 9 O s
242 0.047336 9 O s 213 0.026257 8 C s
Vector 4 Occ=2.000000D+00 E=-1.007847D+01
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565260 1 C s 2 0.453123 1 C s
10 0.079663 1 C s 6 0.027204 1 C s
Vector 5 Occ=2.000000D+00 E=-1.006689D+01
MO Center= -6.2D-01, 1.1D+00, -3.5D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564737 3 C s 60 0.452256 3 C s
68 0.063865 3 C s 64 0.031651 3 C s
Vector 6 Occ=2.000000D+00 E=-1.006258D+01
MO Center= -9.3D-01, -3.0D-01, -5.9D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.564744 8 C s 205 0.452471 8 C s
213 0.050511 8 C s 209 0.034526 8 C s
Vector 7 Occ=2.000000D+00 E=-1.005452D+01
MO Center= 1.1D+00, -8.0D-01, 7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565248 6 C s 147 0.452663 6 C s
155 0.051044 6 C s 159 -0.038183 6 C s
151 0.035952 6 C s 217 0.030214 8 C s
Vector 8 Occ=2.000000D+00 E=-1.002073D+01
MO Center= 5.0D-01, 1.5D+00, 3.8D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564162 4 C s 89 0.451912 4 C s
97 0.039823 4 C s 93 0.037426 4 C s
117 0.033520 5 C s 118 0.026946 5 C s
184 0.027004 7 C s
Vector 9 Occ=2.000000D+00 E=-1.001625D+01
MO Center= 1.4D+00, 5.5D-01, 9.2D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564165 5 C s 118 0.451958 5 C s
126 0.045158 5 C s 122 0.037442 5 C s
88 -0.033641 4 C s 89 -0.026842 4 C s
Vector 10 Occ=2.000000D+00 E=-1.000309D+01
MO Center= 3.4D-02, -1.2D+00, -3.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565146 7 C s 176 0.452774 7 C s
184 0.040473 7 C s 180 0.036978 7 C s
Vector 11 Occ=2.000000D+00 E=-7.803355D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 0.589677 10 S s 264 0.521145 10 S s
263 -0.320505 10 S s 262 -0.119587 10 S s
266 0.027896 10 S s
Vector 12 Occ=2.000000D+00 E=-5.766999D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.584084 10 S py 273 -0.392709 10 S pz
269 0.312076 10 S py 270 -0.209797 10 S pz
271 0.067486 10 S px 279 0.051070 10 S py
268 0.036003 10 S px 280 -0.034100 10 S pz
Vector 13 Occ=2.000000D+00 E=-5.763419D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.699058 10 S px 268 0.373646 10 S px
272 -0.101605 10 S py 278 0.060402 10 S px
269 -0.054347 10 S py 273 -0.031296 10 S pz
Vector 14 Occ=2.000000D+00 E=-5.757505D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.587463 10 S pz 272 0.385409 10 S py
270 0.314128 10 S pz 269 0.206105 10 S py
271 0.082279 10 S px 280 0.049106 10 S pz
268 0.044011 10 S px 279 0.032382 10 S py
Vector 15 Occ=2.000000D+00 E=-9.042938D-01
MO Center= -1.4D+00, 1.9D+00, -8.6D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.504030 2 O s 39 0.329852 2 O s
31 -0.169221 2 O s 64 0.124411 3 C s
6 0.112364 1 C s 30 -0.109561 2 O s
68 0.095859 3 C s 97 -0.067407 4 C s
37 -0.064729 2 O py 209 0.063992 8 C s
Vector 16 Occ=2.000000D+00 E=-8.092964D-01
MO Center= -1.6D+00, -5.2D-01, -1.0D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.457881 9 O s 242 0.363279 9 O s
209 0.202967 8 C s 213 0.162084 8 C s
234 -0.159160 9 O s 233 -0.103196 9 O s
68 -0.096791 3 C s 205 -0.096404 8 C s
180 0.084425 7 C s 39 -0.082954 2 O s
Vector 17 Occ=2.000000D+00 E=-6.963002D-01
MO Center= 7.3D-01, -1.6D-01, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.280568 6 C s 122 0.225825 5 C s
93 0.198398 4 C s 266 0.189923 10 S s
180 0.165572 7 C s 64 0.133775 3 C s
265 -0.105933 10 S s 242 -0.103514 9 O s
147 -0.101961 6 C s 238 -0.099052 9 O s
Vector 18 Occ=2.000000D+00 E=-6.328184D-01
MO Center= 5.7D-01, -1.1D-01, 4.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.365161 10 S s 93 -0.217897 4 C s
64 -0.208949 3 C s 265 -0.198995 10 S s
267 0.170153 10 S s 151 0.162040 6 C s
6 0.139492 1 C s 68 -0.126697 3 C s
264 -0.122635 10 S s 155 0.088598 6 C s
Vector 19 Occ=2.000000D+00 E=-5.787442D-01
MO Center= -3.5D-01, 4.4D-01, -1.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.338154 10 S s 6 -0.287800 1 C s
265 -0.181467 10 S s 267 0.160170 10 S s
122 -0.156310 5 C s 64 0.135893 3 C s
36 0.112732 2 O px 264 -0.111652 10 S s
2 0.103168 1 C s 10 -0.100909 1 C s
Vector 20 Occ=2.000000D+00 E=-5.654326D-01
MO Center= 2.9D-01, -2.2D-01, 1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.302021 7 C s 122 -0.224769 5 C s
209 0.191398 8 C s 93 -0.176529 4 C s
184 0.165986 7 C s 238 -0.139439 9 O s
242 -0.129819 9 O s 266 -0.128235 10 S s
176 -0.113985 7 C s 97 -0.106024 4 C s
Vector 21 Occ=2.000000D+00 E=-5.187000D-01
MO Center= -5.3D-01, 5.8D-01, -2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.266392 1 C s 266 0.231941 10 S s
64 0.175920 3 C s 151 -0.174107 6 C s
35 -0.172872 2 O s 122 -0.143062 5 C s
39 -0.131541 2 O s 93 0.124613 4 C s
265 -0.122414 10 S s 209 0.112145 8 C s
Vector 22 Occ=2.000000D+00 E=-4.491965D-01
MO Center= 1.0D-02, 3.4D-01, 2.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.223894 4 C s 180 0.196779 7 C s
64 -0.156416 3 C s 209 -0.146898 8 C s
211 -0.129885 8 C py 122 -0.111315 5 C s
66 0.106561 3 C py 97 0.105038 4 C s
330 0.103947 14 H s 124 0.090474 5 C py
Vector 23 Occ=2.000000D+00 E=-4.200689D-01
MO Center= -2.7D-01, 2.8D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.222393 6 C s 209 -0.200944 8 C s
266 -0.128838 10 S s 122 -0.125744 5 C s
64 0.120586 3 C s 6 0.115504 1 C s
181 0.113968 7 C px 238 0.106716 9 O s
36 0.103073 2 O px 213 -0.099446 8 C s
Vector 24 Occ=2.000000D+00 E=-3.692062D-01
MO Center= -4.0D-01, 8.5D-01, -2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.131497 2 O px 340 0.126626 15 H s
37 -0.125722 2 O py 122 0.107275 5 C s
41 -0.105757 2 O py 184 0.103785 7 C s
65 -0.100129 3 C px 40 0.097555 2 O px
151 -0.096860 6 C s 339 0.096662 15 H s
Vector 25 Occ=2.000000D+00 E=-3.385811D-01
MO Center= -4.8D-01, 6.5D-01, -2.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.123260 2 O py 8 0.118280 1 C py
181 -0.113400 7 C px 211 -0.113290 8 C py
124 -0.110469 5 C py 300 0.107703 11 H s
152 0.107018 6 C px 41 0.103331 2 O py
94 -0.102969 4 C px 159 0.098668 6 C s
Vector 26 Occ=2.000000D+00 E=-3.207737D-01
MO Center= 7.2D-01, -2.8D-01, 5.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 0.207103 10 S py 283 -0.147365 10 S pz
360 -0.142726 17 H s 153 -0.128910 6 C py
95 0.123243 4 C py 279 0.116192 10 S py
213 0.111943 8 C s 330 0.102470 14 H s
359 -0.095141 17 H s 122 -0.094358 5 C s
Vector 27 Occ=2.000000D+00 E=-3.171943D-01
MO Center= -2.1D+00, 1.7D+00, -1.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.223845 1 C pz 38 0.174663 2 O pz
5 0.157940 1 C pz 42 0.151143 2 O pz
320 -0.143996 13 H s 310 0.139546 12 H s
13 0.131280 1 C pz 36 -0.128851 2 O px
34 0.119436 2 O pz 319 -0.111381 13 H s
Vector 28 Occ=2.000000D+00 E=-2.857215D-01
MO Center= -9.4D-01, 8.9D-01, -5.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190860 1 C py 300 0.161803 11 H s
4 0.135779 1 C py 299 0.123638 11 H s
12 0.115432 1 C py 211 0.113403 8 C py
301 0.097487 11 H s 181 0.096050 7 C px
281 -0.093763 10 S px 266 -0.092498 10 S s
Vector 29 Occ=2.000000D+00 E=-2.771930D-01
MO Center= 7.4D-02, 2.0D-01, 5.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.179788 7 C py 95 0.165018 4 C py
64 -0.151283 3 C s 209 0.151055 8 C s
350 -0.138393 16 H s 330 0.134178 14 H s
178 0.126614 7 C py 186 0.122721 7 C py
242 -0.117489 9 O s 349 -0.116921 16 H s
Vector 30 Occ=2.000000D+00 E=-2.587248D-01
MO Center= 8.6D-01, -6.6D-02, 5.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.165648 10 S px 266 0.162875 10 S s
267 0.162168 10 S s 283 -0.145368 10 S pz
360 -0.134459 17 H s 94 0.132111 4 C px
125 -0.124567 5 C pz 95 -0.112384 4 C py
124 0.098832 5 C py 154 -0.094301 6 C pz
Vector 31 Occ=2.000000D+00 E=-2.448703D-01
MO Center= -2.4D-01, -5.1D-01, -1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.187385 9 O s 239 -0.158251 9 O px
238 0.156163 9 O s 210 0.150918 8 C px
182 0.138709 7 C py 123 0.121947 5 C px
241 -0.121149 9 O pz 243 -0.119208 9 O px
281 0.117098 10 S px 235 -0.112838 9 O px
Vector 32 Occ=2.000000D+00 E=-2.302040D-01
MO Center= -4.4D-01, 2.8D-01, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.149427 8 C pz 96 0.119676 4 C pz
9 -0.117319 1 C pz 67 0.116208 3 C pz
65 -0.102264 3 C px 208 0.098550 8 C pz
360 -0.097421 17 H s 38 0.087987 2 O pz
266 0.088127 10 S s 5 -0.084862 1 C pz
Vector 33 Occ=2.000000D+00 E=-2.104821D-01
MO Center= -3.9D-01, 4.7D-01, -2.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.272695 3 C s 217 -0.190934 8 C s
281 0.171607 10 S px 37 -0.154285 2 O py
153 0.145023 6 C py 41 -0.139240 2 O py
8 0.121811 1 C py 124 -0.120248 5 C py
242 0.120346 9 O s 188 -0.118238 7 C s
Vector 34 Occ=2.000000D+00 E=-2.019078D-01
MO Center= 4.1D-01, -7.2D-01, 1.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.250078 10 S px 159 -0.159098 6 C s
278 0.138892 10 S px 210 -0.135656 8 C px
282 -0.134987 10 S py 239 0.129114 9 O px
284 0.125404 10 S px 242 -0.116820 9 O s
217 0.116041 8 C s 154 -0.114372 6 C pz
Vector 35 Occ=2.000000D+00 E=-1.897935D-01
MO Center= -9.9D-01, 9.4D-01, -6.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.280246 3 C s 217 0.275634 8 C s
37 0.258871 2 O py 41 0.233386 2 O py
33 0.178884 2 O py 159 -0.160345 6 C s
39 0.154272 2 O s 188 0.154655 7 C s
211 0.132258 8 C py 66 -0.129061 3 C py
Vector 36 Occ=2.000000D+00 E=-1.776702D-01
MO Center= -1.0D+00, 7.6D-01, -6.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.244656 2 O pz 42 0.229979 2 O pz
34 0.168077 2 O pz 241 -0.127467 9 O pz
159 -0.124267 6 C s 245 -0.111727 9 O pz
320 0.109226 13 H s 36 -0.108629 2 O px
217 0.102093 8 C s 281 -0.102266 10 S px
Vector 37 Occ=2.000000D+00 E=-1.632620D-01
MO Center= 1.5D-01, -4.8D-01, 1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.176347 9 O pz 245 0.160742 9 O pz
159 -0.159381 6 C s 212 0.143058 8 C pz
283 -0.138480 10 S pz 125 -0.133238 5 C pz
239 -0.127204 9 O px 237 0.121217 9 O pz
154 -0.114145 6 C pz 243 -0.110319 9 O px
Vector 38 Occ=2.000000D+00 E=-1.216140D-01
MO Center= 1.5D+00, -9.4D-01, 9.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.508943 6 C s 283 0.381202 10 S pz
101 -0.275138 4 C s 132 0.263103 5 C py
282 0.255836 10 S py 286 0.247255 10 S pz
217 -0.230807 8 C s 280 0.188774 10 S pz
102 -0.187400 4 C px 285 0.180940 10 S py
Vector 39 Occ=2.000000D+00 E=-7.630489D-02
MO Center= 4.4D-01, -1.7D-01, 2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.353108 6 C s 217 -0.212782 8 C s
101 -0.206558 4 C s 102 -0.207158 4 C px
283 0.190851 10 S pz 132 0.188850 5 C py
96 0.163976 4 C pz 183 -0.162605 7 C pz
274 0.155035 10 S s 154 -0.151986 6 C pz
Vector 40 Occ=2.000000D+00 E=-6.107595D-02
MO Center= -1.6D+00, -5.2D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -0.437736 8 C s 72 0.434889 3 C s
240 -0.363504 9 O py 244 -0.363349 9 O py
159 0.330897 6 C s 188 -0.257539 7 C s
236 -0.254731 9 O py 219 -0.165052 8 C py
215 0.158781 8 C py 248 -0.116336 9 O py
Vector 41 Occ=2.000000D+00 E=-2.079325D-02
MO Center= -4.8D-01, 1.6D-02, -3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 0.247585 10 S s 241 -0.210226 9 O pz
245 -0.203979 9 O pz 160 -0.200089 6 C px
161 0.174548 6 C py 73 -0.171469 3 C px
125 -0.151859 5 C pz 129 -0.151202 5 C pz
187 0.149641 7 C pz 67 0.148205 3 C pz
Vector 42 Occ=0.000000D+00 E= 9.446009D-02
MO Center= 6.0D-01, -4.8D-01, 1.1D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.626002 6 C s 274 5.526687 10 S s
217 -4.955669 8 C s 14 3.881289 1 C s
74 -3.321232 3 C py 161 3.032750 6 C py
160 -2.859734 6 C px 342 -2.599888 15 H s
103 2.573820 4 C py 72 2.240973 3 C s
Vector 43 Occ=0.000000D+00 E= 9.734321D-02
MO Center= -1.8D+00, 1.4D+00, -6.1D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.406719 1 C s 302 -3.011761 11 H s
274 -2.588444 10 S s 72 -2.394534 3 C s
217 1.661784 8 C s 362 1.597439 17 H s
332 -1.354037 14 H s 103 1.303681 4 C py
188 1.229540 7 C s 219 1.027425 8 C py
Vector 44 Occ=0.000000D+00 E= 1.076734D-01
MO Center= 1.5D+00, 1.8D+00, 1.2D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.303903 3 C s 217 -6.435230 8 C s
159 5.850979 6 C s 342 -4.401575 15 H s
332 -3.745045 14 H s 103 3.353770 4 C py
131 3.284191 5 C px 188 -3.109863 7 C s
160 -2.656160 6 C px 74 -2.595742 3 C py
Vector 45 Occ=0.000000D+00 E= 1.230258D-01
MO Center= 2.3D+00, -2.2D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 3.184857 10 S s 342 -2.549906 15 H s
275 -1.698768 10 S px 131 1.654230 5 C px
188 -1.608750 7 C s 276 1.556018 10 S py
217 -1.458400 8 C s 352 1.380784 16 H s
132 1.371412 5 C py 133 1.270258 5 C pz
Vector 46 Occ=0.000000D+00 E= 1.282373D-01
MO Center= -9.5D-01, 1.7D+00, -3.6D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.882771 1 C s 342 -4.472053 15 H s
332 4.197754 14 H s 274 -3.870709 10 S s
302 3.527040 11 H s 159 3.400169 6 C s
73 3.016929 3 C px 16 -2.892041 1 C py
312 -2.884747 12 H s 131 2.531686 5 C px
Vector 47 Occ=0.000000D+00 E= 1.318628D-01
MO Center= 3.0D-01, -1.1D+00, -2.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.334129 6 C s 352 -6.059650 16 H s
190 -5.434945 7 C py 103 4.558892 4 C py
274 4.514401 10 S s 161 4.416983 6 C py
332 -3.915950 14 H s 342 3.646163 15 H s
217 -3.418145 8 C s 131 -3.126917 5 C px
Vector 48 Occ=0.000000D+00 E= 1.377907D-01
MO Center= -1.5D+00, 8.0D-01, 6.5D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.686058 6 C s 274 -4.336921 10 S s
302 -4.075147 11 H s 312 4.071857 12 H s
332 3.460574 14 H s 16 2.564541 1 C py
14 -2.265991 1 C s 160 2.216734 6 C px
103 -2.179145 4 C py 352 -2.173021 16 H s
Vector 49 Occ=0.000000D+00 E= 1.424038D-01
MO Center= -2.2D+00, 9.7D-01, -2.4D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 4.757123 13 H s 159 2.447616 6 C s
312 -2.163238 12 H s 274 -2.036311 10 S s
302 -1.911709 11 H s 14 -1.697778 1 C s
72 1.684414 3 C s 332 1.628038 14 H s
217 -1.426500 8 C s 16 1.271457 1 C py
Vector 50 Occ=0.000000D+00 E= 1.503469D-01
MO Center= 1.5D+00, -6.1D-01, 9.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.837858 5 C px 342 -1.460906 15 H s
275 1.186083 10 S px 332 1.182299 14 H s
322 1.127885 13 H s 160 -1.028898 6 C px
72 0.926202 3 C s 103 -0.758638 4 C py
102 -0.718887 4 C px 302 -0.667005 11 H s
Vector 51 Occ=0.000000D+00 E= 1.545014D-01
MO Center= 7.6D-01, -1.3D+00, 2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.804258 6 C s 352 -6.436262 16 H s
274 5.267285 10 S s 190 -4.704338 7 C py
161 4.433724 6 C py 132 4.374623 5 C py
101 -4.277048 4 C s 130 4.227104 5 C s
102 -3.695393 4 C px 160 -3.478667 6 C px
Vector 52 Occ=0.000000D+00 E= 1.608563D-01
MO Center= -9.7D-01, 1.3D+00, -4.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.056154 3 C s 217 -4.949495 8 C s
14 -2.808313 1 C s 188 -2.765896 7 C s
101 2.485778 4 C s 332 2.399725 14 H s
73 -2.117663 3 C px 15 -2.040589 1 C px
131 1.922897 5 C px 159 1.925874 6 C s
Vector 53 Occ=0.000000D+00 E= 1.709339D-01
MO Center= 8.2D-01, -5.5D-01, 4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.011054 10 S s 161 5.536541 6 C py
160 -5.468647 6 C px 217 -4.420250 8 C s
162 -3.480917 6 C pz 342 -3.325423 15 H s
188 -2.710992 7 C s 133 2.130493 5 C pz
190 -2.005588 7 C py 72 1.938484 3 C s
Vector 54 Occ=0.000000D+00 E= 1.804031D-01
MO Center= 1.9D+00, -1.0D+00, 1.3D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.526861 8 C s 342 6.507927 15 H s
274 -5.083493 10 S s 160 4.989104 6 C px
159 -4.791469 6 C s 188 4.523813 7 C s
72 -4.487299 3 C s 131 -4.066423 5 C px
332 -3.827940 14 H s 132 -3.398348 5 C py
Vector 55 Occ=0.000000D+00 E= 1.904037D-01
MO Center= 5.7D-01, -1.7D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 7.956509 3 C py 217 7.971379 8 C s
159 -6.551380 6 C s 14 -5.424746 1 C s
103 -5.324135 4 C py 160 4.034987 6 C px
161 -4.054570 6 C py 274 -3.938673 10 S s
131 -3.852462 5 C px 73 -3.816074 3 C px
Vector 56 Occ=0.000000D+00 E= 1.916289D-01
MO Center= -9.6D-02, 4.9D-01, 5.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.736672 10 S s 161 6.541558 6 C py
160 -5.039084 6 C px 72 -3.978441 3 C s
159 -3.323564 6 C s 275 -3.314222 10 S px
312 -3.011769 12 H s 101 -2.837989 4 C s
322 2.788775 13 H s 162 -2.349454 6 C pz
Vector 57 Occ=0.000000D+00 E= 2.017922D-01
MO Center= -4.4D-01, 2.1D-01, -3.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 17.564179 10 S s 159 -10.337896 6 C s
161 7.005478 6 C py 160 -5.748615 6 C px
162 -4.268785 6 C pz 275 -4.124486 10 S px
362 -3.984182 17 H s 322 -3.568460 13 H s
74 3.507317 3 C py 312 3.482865 12 H s
Vector 58 Occ=0.000000D+00 E= 2.076217D-01
MO Center= 1.1D+00, -7.1D-01, 9.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 18.170384 10 S s 217 -10.530754 8 C s
160 -8.965395 6 C px 161 7.819775 6 C py
188 -7.064106 7 C s 72 6.212800 3 C s
162 -5.227176 6 C pz 275 -4.954202 10 S px
362 -4.080562 17 H s 74 -3.338660 3 C py
Vector 59 Occ=0.000000D+00 E= 2.128600D-01
MO Center= -7.3D-01, 1.9D-01, -2.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.913558 8 C s 72 -9.148871 3 C s
188 6.474683 7 C s 219 5.549389 8 C py
74 4.664337 3 C py 159 -4.613089 6 C s
302 -3.994481 11 H s 274 -3.843260 10 S s
130 3.471339 5 C s 131 -2.839992 5 C px
Vector 60 Occ=0.000000D+00 E= 2.166090D-01
MO Center= 6.5D-01, 1.5D+00, 6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.434030 6 C s 217 -27.087747 8 C s
72 22.338519 3 C s 74 -13.855547 3 C py
188 -12.414326 7 C s 103 9.474336 4 C py
160 -8.144212 6 C px 219 -6.522391 8 C py
342 -6.464982 15 H s 14 6.163940 1 C s
Vector 61 Occ=0.000000D+00 E= 2.190738D-01
MO Center= -2.9D-01, -2.6D-01, 5.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.016046 8 C s 159 -12.732499 6 C s
72 -9.784123 3 C s 274 -9.420085 10 S s
188 9.107524 7 C s 160 7.249669 6 C px
74 6.815946 3 C py 161 -5.564480 6 C py
14 5.400209 1 C s 219 5.193367 8 C py
Vector 62 Occ=0.000000D+00 E= 2.229721D-01
MO Center= 6.7D-01, 4.4D-02, -3.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.849566 6 C s 217 -13.712353 8 C s
274 12.310315 10 S s 14 12.054802 1 C s
101 -11.847482 4 C s 132 10.281887 5 C py
74 -10.107538 3 C py 102 -9.793729 4 C px
161 8.118223 6 C py 160 -6.707511 6 C px
Vector 63 Occ=0.000000D+00 E= 2.293980D-01
MO Center= -8.9D-01, -1.2D-02, -5.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.751144 1 C s 217 6.407013 8 C s
159 -5.319228 6 C s 72 -5.083351 3 C s
103 -4.312901 4 C py 322 -3.934785 13 H s
246 -3.497138 9 O s 332 3.511977 14 H s
218 -3.345590 8 C px 342 3.199140 15 H s
Vector 64 Occ=0.000000D+00 E= 2.363392D-01
MO Center= 7.0D-02, 4.0D-01, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.826430 6 C s 217 -14.617242 8 C s
74 -7.904336 3 C py 132 6.014044 5 C py
188 -5.834782 7 C s 72 5.790195 3 C s
101 -5.632587 4 C s 131 -4.767272 5 C px
73 -3.851793 3 C px 312 3.739054 12 H s
Vector 65 Occ=0.000000D+00 E= 2.413004D-01
MO Center= -3.0D-01, -6.8D-01, 4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.073686 6 C s 74 -8.584442 3 C py
217 -8.511920 8 C s 190 -8.059339 7 C py
352 -7.881945 16 H s 274 5.605494 10 S s
101 -4.656111 4 C s 132 3.824121 5 C py
161 3.486516 6 C py 189 -3.445719 7 C px
Vector 66 Occ=0.000000D+00 E= 2.479307D-01
MO Center= 4.2D-01, 8.6D-01, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.054401 6 C s 101 -6.312223 4 C s
131 -5.960554 5 C px 103 5.650718 4 C py
14 -5.094499 1 C s 132 4.637225 5 C py
104 -4.591329 4 C pz 217 -4.551673 8 C s
332 -3.902194 14 H s 73 -3.640195 3 C px
Vector 67 Occ=0.000000D+00 E= 2.500493D-01
MO Center= -4.1D-01, 1.2D+00, 2.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.891752 10 S s 14 -12.580090 1 C s
72 9.923480 3 C s 217 -9.456780 8 C s
161 9.282238 6 C py 160 -8.942447 6 C px
73 -8.568615 3 C px 103 6.995417 4 C py
342 6.787913 15 H s 188 -5.898766 7 C s
Vector 68 Occ=0.000000D+00 E= 2.555714D-01
MO Center= 2.3D-01, -1.6D-01, -7.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.217673 6 C s 72 -9.008169 3 C s
101 -8.827284 4 C s 132 8.709141 5 C py
160 7.732935 6 C px 274 -7.601534 10 S s
190 7.406287 7 C py 352 6.617257 16 H s
162 5.704330 6 C pz 161 -5.497656 6 C py
Vector 69 Occ=0.000000D+00 E= 2.613999D-01
MO Center= -8.7D-01, 7.1D-01, -2.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.545611 3 C s 14 -7.881137 1 C s
16 6.361022 1 C py 302 -6.265198 11 H s
103 -5.625128 4 C py 332 5.587269 14 H s
352 -5.402376 16 H s 131 5.153569 5 C px
217 -5.072806 8 C s 101 4.956038 4 C s
Vector 70 Occ=0.000000D+00 E= 2.679045D-01
MO Center= 2.1D-01, 5.2D-01, 1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 49.686034 3 C s 159 -42.377366 6 C s
101 36.326941 4 C s 130 -27.781518 5 C s
132 -27.557938 5 C py 102 25.159806 4 C px
188 -14.557072 7 C s 104 14.277892 4 C pz
131 11.748929 5 C px 160 -11.734036 6 C px
Vector 71 Occ=0.000000D+00 E= 2.722671D-01
MO Center= 2.5D-01, -5.2D-01, 5.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.096968 3 C s 217 -18.841102 8 C s
274 12.767510 10 S s 188 -12.079062 7 C s
101 7.159839 4 C s 130 -6.882962 5 C s
161 6.530577 6 C py 190 -6.443850 7 C py
162 -6.225947 6 C pz 160 -5.892973 6 C px
Vector 72 Occ=0.000000D+00 E= 2.777391D-01
MO Center= -6.4D-01, 1.1D+00, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.428670 6 C s 217 -27.352420 8 C s
132 15.285356 5 C py 72 12.716157 3 C s
101 -11.932106 4 C s 188 -11.632100 7 C s
102 -10.997747 4 C px 274 8.630079 10 S s
73 -8.518749 3 C px 104 -7.789346 4 C pz
Vector 73 Occ=0.000000D+00 E= 2.795208D-01
MO Center= 1.3D-01, -7.0D-01, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.825572 3 C s 217 -8.370325 8 C s
160 -7.177626 6 C px 188 -5.008837 7 C s
274 4.958890 10 S s 190 -4.168832 7 C py
352 -4.029000 16 H s 101 3.497133 4 C s
322 -3.168423 13 H s 161 3.137688 6 C py
Vector 74 Occ=0.000000D+00 E= 2.864515D-01
MO Center= -1.0D-01, 2.4D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.803945 3 C s 217 -11.916234 8 C s
188 -8.239050 7 C s 130 -7.048753 5 C s
75 -6.783752 3 C pz 104 6.527521 4 C pz
274 6.249946 10 S s 219 -5.658752 8 C py
190 4.490429 7 C py 101 4.287131 4 C s
Vector 75 Occ=0.000000D+00 E= 2.906139D-01
MO Center= -9.6D-01, 7.9D-01, -5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.299878 3 C s 217 -18.355264 8 C s
188 -10.444641 7 C s 130 -8.703717 5 C s
132 -7.690601 5 C py 74 -7.549815 3 C py
101 7.495993 4 C s 159 6.678542 6 C s
219 -6.433193 8 C py 14 4.770386 1 C s
Vector 76 Occ=0.000000D+00 E= 2.980605D-01
MO Center= 7.5D-03, 5.3D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.065319 6 C s 72 16.307616 3 C s
101 11.740188 4 C s 130 -10.001369 5 C s
103 -9.896910 4 C py 219 -7.777948 8 C py
74 7.092223 3 C py 160 -6.865751 6 C px
102 6.544241 4 C px 274 6.110259 10 S s
Vector 77 Occ=0.000000D+00 E= 3.033618D-01
MO Center= -1.0D+00, 3.2D-01, -4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 6.990372 8 C pz 162 6.320460 6 C pz
191 -6.300288 7 C pz 75 -6.114588 3 C pz
104 4.934755 4 C pz 274 -4.947205 10 S s
322 4.940210 13 H s 73 4.563067 3 C px
132 -3.985564 5 C py 190 -3.810998 7 C py
Vector 78 Occ=0.000000D+00 E= 3.147548D-01
MO Center= -8.5D-01, 1.3D-01, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.929842 3 C s 217 -5.799464 8 C s
274 4.731100 10 S s 220 -4.205224 8 C pz
188 -4.120383 7 C s 219 -3.236002 8 C py
130 -2.990342 5 C s 160 -2.682860 6 C px
191 2.588609 7 C pz 101 2.107503 4 C s
Vector 79 Occ=0.000000D+00 E= 3.184915D-01
MO Center= 9.3D-02, -1.9D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 56.977904 3 C s 101 31.236720 4 C s
217 -29.053407 8 C s 130 -23.329397 5 C s
132 -20.799043 5 C py 188 -18.313275 7 C s
219 -17.128694 8 C py 274 -17.193713 10 S s
102 14.654482 4 C px 161 -12.641720 6 C py
Vector 80 Occ=0.000000D+00 E= 3.346194D-01
MO Center= -1.6D-01, 3.7D-01, -3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 39.952021 6 C s 217 -21.699991 8 C s
274 -15.037372 10 S s 132 13.218339 5 C py
101 -12.014498 4 C s 74 -11.779142 3 C py
102 -11.341575 4 C px 104 -8.762549 4 C pz
160 8.539745 6 C px 188 -7.825805 7 C s
Vector 81 Occ=0.000000D+00 E= 3.434927D-01
MO Center= -8.5D-01, 6.0D-01, -5.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 40.098294 8 C s 72 -31.105841 3 C s
159 -28.227451 6 C s 188 20.721588 7 C s
74 19.000931 3 C py 219 9.671303 8 C py
130 9.585428 5 C s 160 7.797964 6 C px
14 -7.085114 1 C s 103 -5.179368 4 C py
Vector 82 Occ=0.000000D+00 E= 3.500809D-01
MO Center= -1.2D+00, 5.6D-01, -5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 35.498622 6 C s 101 -22.805594 4 C s
102 -20.085002 4 C px 132 19.743245 5 C py
130 19.146494 5 C s 72 -17.156130 3 C s
161 13.258067 6 C py 104 -11.650013 4 C pz
218 -11.504236 8 C px 74 -9.312945 3 C py
Vector 83 Occ=0.000000D+00 E= 3.558943D-01
MO Center= -1.6D-01, 9.5D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 50.745608 6 C s 217 -43.473996 8 C s
74 -31.442176 3 C py 274 25.517191 10 S s
102 -23.615359 4 C px 101 -22.803286 4 C s
161 21.040706 6 C py 132 20.791627 5 C py
188 -20.241907 7 C s 103 19.280749 4 C py
Vector 84 Occ=0.000000D+00 E= 3.637772D-01
MO Center= 3.8D-01, 1.3D-01, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 30.378079 10 S s 72 24.536644 3 C s
160 -22.286732 6 C px 217 -18.003119 8 C s
159 -16.197740 6 C s 188 -15.324266 7 C s
162 -14.478027 6 C pz 161 13.936353 6 C py
130 -11.764373 5 C s 73 -10.648530 3 C px
Vector 85 Occ=0.000000D+00 E= 3.860839D-01
MO Center= -5.7D-01, 1.0D+00, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.389770 3 C s 217 -28.897878 8 C s
159 16.748254 6 C s 188 -15.240256 7 C s
73 -11.472076 3 C px 160 -11.167023 6 C px
274 8.438623 10 S s 74 -8.261075 3 C py
161 7.797879 6 C py 162 -7.466432 6 C pz
Vector 86 Occ=0.000000D+00 E= 3.888773D-01
MO Center= 9.4D-01, -1.2D-01, 5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.718075 6 C s 217 -13.835846 8 C s
14 -10.068390 1 C s 103 8.714838 4 C py
72 7.764841 3 C s 102 -6.849370 4 C px
74 -6.057050 3 C py 132 5.956166 5 C py
130 5.495661 5 C s 161 4.540579 6 C py
Vector 87 Occ=0.000000D+00 E= 4.021088D-01
MO Center= -6.9D-01, 1.8D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.710928 1 C s 72 -13.427245 3 C s
159 11.901901 6 C s 73 10.886056 3 C px
274 -10.057357 10 S s 132 9.531086 5 C py
101 -8.831079 4 C s 160 7.998699 6 C px
190 7.560208 7 C py 74 -7.457350 3 C py
Vector 88 Occ=0.000000D+00 E= 4.048429D-01
MO Center= -1.5D-01, 3.8D-01, -3.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.357278 8 C s 274 -23.519578 10 S s
159 -19.533965 6 C s 160 15.014088 6 C px
161 -13.213008 6 C py 188 12.167938 7 C s
72 -11.358637 3 C s 132 -10.958441 5 C py
162 9.280049 6 C pz 102 8.837289 4 C px
Vector 89 Occ=0.000000D+00 E= 4.070536D-01
MO Center= -7.2D-01, 9.7D-01, -4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 10.598610 10 S s 161 7.608321 6 C py
160 -6.867438 6 C px 217 -4.779182 8 C s
101 -4.597113 4 C s 190 -3.936144 7 C py
132 3.324965 5 C py 130 3.225642 5 C s
162 -3.006344 6 C pz 159 2.928131 6 C s
Vector 90 Occ=0.000000D+00 E= 4.157883D-01
MO Center= -7.9D-02, -2.9D-01, -6.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.591842 3 C s 101 16.965425 4 C s
217 -13.310121 8 C s 130 -13.072079 5 C s
14 -11.985403 1 C s 188 -11.393244 7 C s
132 -11.156041 5 C py 131 9.908643 5 C px
219 -9.947758 8 C py 160 -9.518309 6 C px
Vector 91 Occ=0.000000D+00 E= 4.183847D-01
MO Center= -1.6D-02, 8.4D-01, -4.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.020504 6 C s 217 -23.781479 8 C s
72 14.593742 3 C s 74 -12.649829 3 C py
132 12.446313 5 C py 188 -11.222543 7 C s
102 -10.242314 4 C px 332 7.390953 14 H s
103 -6.703639 4 C py 104 -6.724159 4 C pz
Vector 92 Occ=0.000000D+00 E= 4.325168D-01
MO Center= 8.4D-01, 7.3D-01, 3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.223286 3 C s 217 -17.704160 8 C s
188 -10.455094 7 C s 159 8.439752 6 C s
103 8.119897 4 C py 274 7.725944 10 S s
74 -6.810613 3 C py 130 -6.635715 5 C s
73 -6.221314 3 C px 332 -5.552986 14 H s
Vector 93 Occ=0.000000D+00 E= 4.369241D-01
MO Center= 1.2D+00, -5.6D-01, 8.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.556828 10 S s 72 9.664927 3 C s
160 -9.254198 6 C px 217 -9.253372 8 C s
161 7.842435 6 C py 73 -6.821603 3 C px
103 5.571119 4 C py 75 -5.180080 3 C pz
188 -4.957102 7 C s 97 4.801793 4 C s
Vector 94 Occ=0.000000D+00 E= 4.400850D-01
MO Center= 9.2D-01, -3.6D-01, 5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.153496 3 C s 159 -16.930936 6 C s
101 15.668448 4 C s 102 12.428551 4 C px
132 -11.771120 5 C py 274 -10.720284 10 S s
130 -10.563327 5 C s 161 -8.710351 6 C py
104 7.366448 4 C pz 103 -6.682036 4 C py
Vector 95 Occ=0.000000D+00 E= 4.595709D-01
MO Center= -1.6D+00, -1.2D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.199039 3 C s 217 -19.785385 8 C s
14 14.672169 1 C s 188 -13.761770 7 C s
130 -12.090432 5 C s 101 11.841771 4 C s
160 -10.494044 6 C px 132 -9.570941 5 C py
274 9.233933 10 S s 219 -9.105756 8 C py
Vector 96 Occ=0.000000D+00 E= 4.638027D-01
MO Center= 6.0D-01, -5.6D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.855193 3 C s 101 16.703319 4 C s
130 -15.113081 5 C s 217 -14.253033 8 C s
188 -11.702251 7 C s 132 -11.036778 5 C py
102 10.772227 4 C px 159 -10.384548 6 C s
219 -9.565015 8 C py 104 7.188149 4 C pz
Vector 97 Occ=0.000000D+00 E= 4.648902D-01
MO Center= -1.6D+00, 2.5D-01, -6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.607812 6 C s 217 -5.584121 8 C s
73 -5.070212 3 C px 103 4.829996 4 C py
220 -4.371139 8 C pz 161 3.606093 6 C py
104 -3.340957 4 C pz 130 2.622934 5 C s
74 -2.576412 3 C py 101 -2.571573 4 C s
Vector 98 Occ=0.000000D+00 E= 4.791745D-01
MO Center= -5.5D-01, -5.3D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.807443 6 C s 217 -19.933951 8 C s
161 14.053670 6 C py 103 13.354149 4 C py
190 -11.420471 7 C py 74 -10.594674 3 C py
274 9.253908 10 S s 352 -8.333496 16 H s
72 7.736188 3 C s 188 -7.083366 7 C s
Vector 99 Occ=0.000000D+00 E= 4.831570D-01
MO Center= -3.8D-01, 3.7D-02, -4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.843579 3 C s 101 11.135105 4 C s
43 -7.583019 2 O s 190 -5.184760 7 C py
130 -4.999656 5 C s 132 -4.938090 5 C py
102 4.801794 4 C px 10 4.588200 1 C s
352 -4.203362 16 H s 161 -4.015876 6 C py
Vector 100 Occ=0.000000D+00 E= 4.854751D-01
MO Center= -1.5D-01, -4.1D-01, -2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.925597 3 C s 217 -20.758283 8 C s
159 13.655706 6 C s 188 -11.230996 7 C s
274 -10.952958 10 S s 74 -10.745555 3 C py
101 10.494762 4 C s 130 -6.666490 5 C s
131 6.604405 5 C px 43 -5.160300 2 O s
Vector 101 Occ=0.000000D+00 E= 4.932382D-01
MO Center= -5.0D-02, 2.8D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -18.216028 8 C s 159 17.277413 6 C s
43 -10.219355 2 O s 188 -9.835538 7 C s
72 8.754231 3 C s 160 -8.256806 6 C px
274 7.729697 10 S s 132 6.917020 5 C py
101 -5.648825 4 C s 219 -5.331684 8 C py
Vector 102 Occ=0.000000D+00 E= 5.158314D-01
MO Center= -1.8D+00, 6.7D-01, -1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 49.979994 3 C s 217 -32.666507 8 C s
188 -21.068365 7 C s 101 19.847678 4 C s
130 -16.652362 5 C s 219 -14.889818 8 C py
160 -12.802683 6 C px 132 -10.356735 5 C py
102 9.406104 4 C px 131 9.362968 5 C px
Vector 103 Occ=0.000000D+00 E= 5.253122D-01
MO Center= 4.5D-01, 7.6D-02, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.998152 3 C s 217 -7.336967 8 C s
131 4.779290 5 C px 159 4.530922 6 C s
188 -4.422981 7 C s 219 -3.804683 8 C py
160 -3.719340 6 C px 133 3.669960 5 C pz
342 -3.611375 15 H s 220 -3.135461 8 C pz
Vector 104 Occ=0.000000D+00 E= 5.327448D-01
MO Center= 7.6D-01, -7.6D-01, 8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -23.813776 8 C s 72 23.489541 3 C s
159 15.187218 6 C s 188 -12.689411 7 C s
74 -8.146782 3 C py 219 -6.592672 8 C py
130 -6.473029 5 C s 190 -5.939860 7 C py
101 5.084949 4 C s 352 -4.107337 16 H s
Vector 105 Occ=0.000000D+00 E= 5.454336D-01
MO Center= 5.0D-01, -7.6D-01, 1.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.862911 3 C s 217 -13.618234 8 C s
188 -8.844906 7 C s 219 -7.047217 8 C py
103 -6.463844 4 C py 130 -5.577231 5 C s
101 5.283820 4 C s 274 4.176829 10 S s
160 -4.019022 6 C px 332 3.450198 14 H s
Vector 106 Occ=0.000000D+00 E= 5.518921D-01
MO Center= 1.5D+00, -1.4D+00, 9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.880872 3 C s 217 -18.657263 8 C s
159 15.840650 6 C s 74 -11.551337 3 C py
188 -9.251187 7 C s 274 -7.289963 10 S s
14 5.461160 1 C s 101 5.178990 4 C s
131 5.035883 5 C px 219 -4.494367 8 C py
Vector 107 Occ=0.000000D+00 E= 5.732678D-01
MO Center= -1.7D+00, 1.3D+00, -7.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.727414 5 C s 75 -4.290812 3 C pz
159 -3.763685 6 C s 220 3.485120 8 C pz
74 2.511949 3 C py 14 -2.416312 1 C s
191 -2.379959 7 C pz 15 -1.906881 1 C px
104 1.885760 4 C pz 217 1.888522 8 C s
Vector 108 Occ=0.000000D+00 E= 5.781577D-01
MO Center= 6.8D-01, -6.5D-01, 6.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.375527 6 C s 217 -18.535102 8 C s
74 -10.656802 3 C py 72 9.660711 3 C s
188 -8.164724 7 C s 14 5.762094 1 C s
102 -5.521036 4 C px 73 4.821741 3 C px
132 4.513327 5 C py 155 -4.515777 6 C s
Vector 109 Occ=0.000000D+00 E= 5.818793D-01
MO Center= 3.1D-01, -4.0D-01, 2.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.680308 6 C s 217 -10.905071 8 C s
184 -6.620860 7 C s 72 6.037986 3 C s
188 -5.133505 7 C s 126 4.897156 5 C s
102 -4.741215 4 C px 74 -4.651417 3 C py
160 -4.496964 6 C px 132 4.018456 5 C py
Vector 110 Occ=0.000000D+00 E= 5.872880D-01
MO Center= 2.6D-01, -4.7D-01, 1.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.540914 6 C s 217 -12.438993 8 C s
132 11.850975 5 C py 102 -11.327054 4 C px
74 -10.737945 3 C py 101 -9.203531 4 C s
104 -7.336237 4 C pz 130 6.479616 5 C s
184 5.216829 7 C s 14 5.061544 1 C s
Vector 111 Occ=0.000000D+00 E= 5.999838D-01
MO Center= 8.9D-02, 1.7D-01, 6.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.963406 6 C s 72 -18.623968 3 C s
101 -13.975440 4 C s 132 13.548592 5 C py
102 -10.861228 4 C px 160 10.183803 6 C px
130 10.078895 5 C s 274 -8.210198 10 S s
126 7.497658 5 C s 104 -7.254810 4 C pz
Vector 112 Occ=0.000000D+00 E= 6.010821D-01
MO Center= 1.2D-01, 3.1D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.641681 3 C s 274 11.848716 10 S s
217 -10.752144 8 C s 160 -10.458878 6 C px
188 -8.077215 7 C s 101 7.680246 4 C s
130 -6.241233 5 C s 162 -6.200305 6 C pz
102 5.264284 4 C px 159 -5.275058 6 C s
Vector 113 Occ=0.000000D+00 E= 6.166220D-01
MO Center= 3.8D-01, -1.4D-02, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.276022 10 S s 161 9.447262 6 C py
72 -8.632484 3 C s 97 -8.179763 4 C s
160 -8.098874 6 C px 213 -7.299023 8 C s
159 -6.687857 6 C s 43 6.457373 2 O s
14 6.239348 1 C s 68 -4.739375 3 C s
Vector 114 Occ=0.000000D+00 E= 6.461215D-01
MO Center= -1.3D+00, 1.3D+00, -7.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -12.720828 8 C s 72 12.153163 3 C s
188 -7.718303 7 C s 97 6.766032 4 C s
130 -6.290902 5 C s 68 -6.164262 3 C s
219 -5.414044 8 C py 213 -5.377936 8 C s
103 -4.636108 4 C py 126 -4.587905 5 C s
Vector 115 Occ=0.000000D+00 E= 6.618537D-01
MO Center= 8.4D-01, -2.6D-01, 5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 16.245395 10 S s 160 -14.100641 6 C px
161 13.313954 6 C py 217 -11.531055 8 C s
162 -8.212200 6 C pz 73 -7.615576 3 C px
184 -7.388067 7 C s 126 -6.911193 5 C s
97 6.795408 4 C s 72 6.730384 3 C s
Vector 116 Occ=0.000000D+00 E= 6.728884D-01
MO Center= 1.8D-01, 8.8D-01, 2.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.933379 8 C s 72 -3.433104 3 C s
14 -3.042728 1 C s 184 2.830606 7 C s
188 2.296215 7 C s 162 2.091093 6 C pz
219 1.850588 8 C py 73 -1.779843 3 C px
97 1.733097 4 C s 274 -1.668957 10 S s
Vector 117 Occ=0.000000D+00 E= 6.770299D-01
MO Center= -1.9D+00, 1.3D+00, -7.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.101206 6 C s 72 7.567379 3 C s
217 -7.176657 8 C s 74 -4.949330 3 C py
274 -4.880416 10 S s 10 4.259318 1 C s
188 -3.306602 7 C s 126 3.249194 5 C s
14 -2.143174 1 C s 11 -2.130826 1 C px
Vector 118 Occ=0.000000D+00 E= 6.846077D-01
MO Center= -1.5D+00, 9.3D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.877650 6 C s 155 5.618603 6 C s
10 5.017705 1 C s 74 -4.578976 3 C py
101 -4.356290 4 C s 132 3.854985 5 C py
72 -3.779558 3 C s 102 -3.767017 4 C px
73 3.480852 3 C px 43 3.391644 2 O s
Vector 119 Occ=0.000000D+00 E= 6.884747D-01
MO Center= 2.9D-01, 2.4D-01, 2.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.778606 6 C s 274 7.779348 10 S s
160 -4.897678 6 C px 161 4.545196 6 C py
126 -4.509828 5 C s 184 -4.366850 7 C s
72 -3.751310 3 C s 101 -3.228612 4 C s
132 3.201999 5 C py 342 -2.789777 15 H s
Vector 120 Occ=0.000000D+00 E= 6.887170D-01
MO Center= 5.0D-02, -3.1D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.718630 6 C s 72 -8.159178 3 C s
126 -6.661105 5 C s 68 -6.416426 3 C s
97 5.940451 4 C s 132 4.293173 5 C py
217 4.257598 8 C s 101 -3.602488 4 C s
14 3.559384 1 C s 102 -2.952654 4 C px
Vector 121 Occ=0.000000D+00 E= 7.058904D-01
MO Center= -1.4D+00, 1.2D+00, -1.4D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -24.460797 8 C s 72 23.263349 3 C s
159 14.396670 6 C s 188 -13.259472 7 C s
10 12.182555 1 C s 74 -7.347308 3 C py
219 -7.318226 8 C py 68 -6.984573 3 C s
160 -6.559944 6 C px 130 -5.804015 5 C s
Vector 122 Occ=0.000000D+00 E= 7.093587D-01
MO Center= -2.2D+00, 1.3D+00, -7.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.123801 8 C s 72 16.808111 3 C s
10 9.856257 1 C s 159 9.526059 6 C s
188 -9.385455 7 C s 14 5.591798 1 C s
219 -5.618280 8 C py 74 -5.486932 3 C py
130 -5.225531 5 C s 311 -4.488921 12 H s
Vector 123 Occ=0.000000D+00 E= 7.171967D-01
MO Center= -5.0D-01, 2.9D-01, -3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.926994 3 C s 217 -12.338220 8 C s
130 -7.972282 5 C s 188 -7.700402 7 C s
126 6.962542 5 C s 101 6.627565 4 C s
219 -6.384169 8 C py 97 -6.168524 4 C s
68 -4.840459 3 C s 161 -4.486852 6 C py
Vector 124 Occ=0.000000D+00 E= 7.282475D-01
MO Center= -2.9D-01, -3.3D-01, -3.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.397383 8 C s 72 16.774883 3 C s
159 11.995110 6 C s 188 -8.680384 7 C s
74 -7.293614 3 C py 126 5.461397 5 C s
219 -5.143187 8 C py 10 -4.271739 1 C s
160 -3.735229 6 C px 130 -3.684307 5 C s
Vector 125 Occ=0.000000D+00 E= 7.327366D-01
MO Center= -5.4D-01, 7.3D-01, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.557212 8 C s 159 -4.035067 6 C s
184 -3.942501 7 C s 128 3.773112 5 C py
132 -3.713486 5 C py 131 3.291002 5 C px
12 -3.071912 1 C py 101 3.074847 4 C s
301 3.041430 11 H s 97 -2.997178 4 C s
Vector 126 Occ=0.000000D+00 E= 7.422778D-01
MO Center= 5.2D-01, 2.1D-01, 2.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -4.715186 10 S s 10 4.482264 1 C s
14 4.322623 1 C s 217 3.147791 8 C s
161 -3.025668 6 C py 162 2.386739 6 C pz
160 2.256705 6 C px 133 -1.906028 5 C pz
104 1.826900 4 C pz 188 1.678237 7 C s
Vector 127 Occ=0.000000D+00 E= 7.458082D-01
MO Center= -6.0D-01, 9.7D-01, -4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.500122 6 C s 217 -18.674242 8 C s
102 -12.021704 4 C px 161 11.941407 6 C py
101 -11.274240 4 C s 74 -11.072880 3 C py
103 10.373052 4 C py 132 9.957234 5 C py
274 9.824937 10 S s 14 -9.386160 1 C s
Vector 128 Occ=0.000000D+00 E= 7.507982D-01
MO Center= -6.8D-02, 2.9D-01, -8.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.730919 6 C s 101 -16.929982 4 C s
132 16.878667 5 C py 72 -16.318383 3 C s
102 -15.910473 4 C px 74 -11.618367 3 C py
130 11.615823 5 C s 104 -10.589253 4 C pz
68 -9.615735 3 C s 14 8.908376 1 C s
Vector 129 Occ=0.000000D+00 E= 7.748522D-01
MO Center= -3.0D-01, 1.6D+00, -8.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.244349 8 C s 159 -14.764893 6 C s
14 -14.464167 1 C s 74 14.290417 3 C py
10 -10.836467 1 C s 103 -10.452219 4 C py
72 -7.832620 3 C s 188 7.798590 7 C s
160 6.999791 6 C px 68 6.661470 3 C s
Vector 130 Occ=0.000000D+00 E= 7.768852D-01
MO Center= -3.1D-02, -9.3D-02, -3.1D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.154372 3 C s 217 -14.296853 8 C s
188 -8.170072 7 C s 160 -7.352746 6 C px
14 -6.977849 1 C s 274 6.116598 10 S s
159 6.020398 6 C s 73 -5.310436 3 C px
126 -5.186083 5 C s 162 -4.991405 6 C pz
Vector 131 Occ=0.000000D+00 E= 7.874772D-01
MO Center= -3.4D-01, 2.8D-01, -2.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.159505 5 C s 155 -8.588611 6 C s
217 -8.114785 8 C s 274 7.570241 10 S s
160 -6.706851 6 C px 72 6.658625 3 C s
103 5.234458 4 C py 188 -5.247591 7 C s
161 4.337165 6 C py 162 -4.033107 6 C pz
Vector 132 Occ=0.000000D+00 E= 8.015738D-01
MO Center= 6.8D-01, -7.1D-02, 5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.805184 3 C s 217 -20.556166 8 C s
188 -12.874945 7 C s 131 11.447177 5 C px
219 -9.842482 8 C py 160 -8.425471 6 C px
159 8.276474 6 C s 133 7.366119 5 C pz
342 -6.763065 15 H s 190 6.404955 7 C py
Vector 133 Occ=0.000000D+00 E= 8.052611D-01
MO Center= -6.7D-01, 1.8D-01, -4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.279924 8 C s 159 -19.135460 6 C s
72 -13.475263 3 C s 213 12.152565 8 C s
74 12.024657 3 C py 188 11.910787 7 C s
14 -11.253667 1 C s 10 -9.427762 1 C s
184 -8.966556 7 C s 274 -8.481287 10 S s
Vector 134 Occ=0.000000D+00 E= 8.107538D-01
MO Center= 4.7D-01, 9.9D-02, 2.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 12.898642 10 S s 161 11.671357 6 C py
213 8.910191 8 C s 160 -8.684995 6 C px
97 8.209167 4 C s 155 -6.719294 6 C s
68 -6.518110 3 C s 103 6.175004 4 C py
73 -5.678746 3 C px 14 -5.437907 1 C s
Vector 135 Occ=0.000000D+00 E= 8.208884D-01
MO Center= -6.4D-02, 2.8D-01, 2.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.637733 4 C s 68 -7.526257 3 C s
155 -6.333357 6 C s 213 6.274504 8 C s
274 4.530512 10 S s 72 -3.880511 3 C s
190 3.892240 7 C py 73 -3.833147 3 C px
128 -3.768337 5 C py 101 -3.589853 4 C s
Vector 136 Occ=0.000000D+00 E= 8.236276D-01
MO Center= 1.5D-01, 6.9D-02, -3.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.772990 4 C s 68 -6.287854 3 C s
126 6.137782 5 C s 190 5.191814 7 C py
213 4.039280 8 C s 267 -3.622474 10 S s
157 -3.398880 6 C py 155 -3.113356 6 C s
217 2.997325 8 C s 351 2.919411 16 H s
Vector 137 Occ=0.000000D+00 E= 8.376395D-01
MO Center= 1.7D-01, -8.0D-02, 8.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.200781 8 C s 274 9.138227 10 S s
161 8.101296 6 C py 72 -7.619330 3 C s
101 -7.411328 4 C s 126 -7.144803 5 C s
160 -4.996593 6 C px 130 4.916681 5 C s
159 4.764718 6 C s 102 -3.924869 4 C px
Vector 138 Occ=0.000000D+00 E= 8.399495D-01
MO Center= 6.9D-01, -6.3D-02, 4.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 10.246597 10 S s 161 8.713132 6 C py
213 7.213849 8 C s 159 7.027214 6 C s
217 -6.996597 8 C s 101 -5.453323 4 C s
160 -5.281770 6 C px 162 -4.971651 6 C pz
103 3.862684 4 C py 190 -3.710062 7 C py
Vector 139 Occ=0.000000D+00 E= 8.518416D-01
MO Center= 1.9D-01, 2.9D-01, 3.6D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.576364 3 C s 217 -25.007613 8 C s
188 -14.009785 7 C s 159 13.832718 6 C s
274 12.151717 10 S s 160 -11.946488 6 C px
68 11.601009 3 C s 74 -10.698465 3 C py
155 8.797270 6 C s 161 8.732131 6 C py
Vector 140 Occ=0.000000D+00 E= 8.697138D-01
MO Center= 1.2D+00, -1.2D+00, 7.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.099260 3 C s 184 10.833103 7 C s
217 -10.166210 8 C s 155 -9.182371 6 C s
159 8.154145 6 C s 274 -7.589545 10 S s
213 -6.533590 8 C s 126 5.828799 5 C s
74 -5.282407 3 C py 188 -4.566462 7 C s
Vector 141 Occ=0.000000D+00 E= 8.733928D-01
MO Center= 2.1D-01, -6.2D-01, 2.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.881184 6 C s 213 5.420085 8 C s
217 -5.149957 8 C s 101 -5.037430 4 C s
102 -4.786476 4 C px 10 -4.703102 1 C s
97 -4.492329 4 C s 267 -4.336716 10 S s
74 -4.214554 3 C py 132 3.959797 5 C py
Vector 142 Occ=0.000000D+00 E= 8.871216D-01
MO Center= -6.4D-02, 5.2D-01, -1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.246445 6 C s 217 -4.382602 8 C s
74 -4.058361 3 C py 10 -3.272375 1 C s
103 2.645839 4 C py 43 2.292706 2 O s
102 -2.204263 4 C px 97 1.689947 4 C s
161 1.666725 6 C py 188 -1.660235 7 C s
Vector 143 Occ=0.000000D+00 E= 9.070640D-01
MO Center= -1.3D+00, 1.5D+00, -7.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -18.253366 6 C s 10 17.899647 1 C s
43 -10.810887 2 O s 102 9.986980 4 C px
74 9.265904 3 C py 101 8.440163 4 C s
132 -8.476536 5 C py 72 6.641796 3 C s
130 -6.639983 5 C s 104 6.539675 4 C pz
Vector 144 Occ=0.000000D+00 E= 9.092739D-01
MO Center= 1.7D-01, 4.2D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.039174 3 C s 155 -9.042237 6 C s
102 4.850684 4 C px 159 -4.867443 6 C s
132 -4.567837 5 C py 97 -4.508144 4 C s
215 -4.085893 8 C py 10 3.986975 1 C s
128 -3.740032 5 C py 131 -3.559851 5 C px
Vector 145 Occ=0.000000D+00 E= 9.382175D-01
MO Center= 6.4D-01, -4.4D-01, 5.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.564093 8 C s 72 -6.348330 3 C s
68 -6.206059 3 C s 10 -5.845701 1 C s
217 5.119609 8 C s 43 4.941634 2 O s
98 -4.726882 4 C px 128 4.123899 5 C py
215 -3.436189 8 C py 70 -3.417241 3 C py
Vector 146 Occ=0.000000D+00 E= 9.425254D-01
MO Center= 4.0D-01, -2.1D-01, 4.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.577216 6 C s 217 -7.327996 8 C s
68 5.216799 3 C s 213 -4.347240 8 C s
10 4.301905 1 C s 98 4.316377 4 C px
72 3.953568 3 C s 126 -3.941826 5 C s
184 3.568889 7 C s 188 -3.230657 7 C s
Vector 147 Occ=0.000000D+00 E= 9.526301D-01
MO Center= 4.8D-01, 8.4D-02, 4.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.924404 8 C s 126 -9.622979 5 C s
184 -9.317612 7 C s 97 8.785485 4 C s
72 -6.370053 3 C s 155 6.377444 6 C s
68 -5.330763 3 C s 217 4.720264 8 C s
10 4.638978 1 C s 130 4.018426 5 C s
Vector 148 Occ=0.000000D+00 E= 9.738702D-01
MO Center= 5.5D-01, -1.2D+00, 8.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.155604 6 C s 217 -14.180722 8 C s
72 9.880388 3 C s 188 -6.626238 7 C s
74 -5.813840 3 C py 68 5.379257 3 C s
43 -4.732365 2 O s 155 -4.728516 6 C s
10 4.422724 1 C s 185 3.312647 7 C px
Vector 149 Occ=0.000000D+00 E= 9.856535D-01
MO Center= 2.5D-01, -4.7D-01, 3.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.306156 8 C s 159 -4.295627 6 C s
72 -4.185334 3 C s 213 3.800297 8 C s
188 3.455234 7 C s 246 -3.202101 9 O s
155 2.822323 6 C s 184 -2.802656 7 C s
74 2.382946 3 C py 216 -2.281502 8 C pz
Vector 150 Occ=0.000000D+00 E= 9.944334D-01
MO Center= -2.5D-01, -6.5D-02, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.283387 3 C s 213 6.891394 8 C s
184 -5.474540 7 C s 217 -3.839540 8 C s
215 -3.641584 8 C py 68 3.416258 3 C s
159 3.289287 6 C s 155 3.097308 6 C s
214 2.708643 8 C px 10 2.578600 1 C s
Vector 151 Occ=0.000000D+00 E= 1.007766D+00
MO Center= -1.9D+00, 1.2D+00, -1.1D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.337755 3 C s 217 -3.639940 8 C s
213 3.513583 8 C s 10 3.494603 1 C s
101 3.511160 4 C s 68 2.941811 3 C s
43 -2.551171 2 O s 274 -2.253876 10 S s
188 -2.239956 7 C s 130 -2.045424 5 C s
Vector 152 Occ=0.000000D+00 E= 1.021789D+00
MO Center= -1.2D-01, 1.3D-01, -1.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.240933 3 C s 68 13.743497 3 C s
159 13.262580 6 C s 217 -12.061560 8 C s
97 -7.840490 4 C s 43 -6.742279 2 O s
10 6.440593 1 C s 213 6.420179 8 C s
188 -6.134693 7 C s 74 -5.348230 3 C py
Vector 153 Occ=0.000000D+00 E= 1.029349D+00
MO Center= -1.9D-01, 2.0D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.662618 3 C s 217 -9.386235 8 C s
10 7.667632 1 C s 101 6.754991 4 C s
188 -6.012815 7 C s 184 -5.417957 7 C s
43 -5.384385 2 O s 130 -4.382323 5 C s
160 -3.928697 6 C px 132 -3.879737 5 C py
Vector 154 Occ=0.000000D+00 E= 1.045335D+00
MO Center= 2.8D-02, 3.4D-01, 3.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -7.964501 3 C py 68 -7.850878 3 C s
97 7.814766 4 C s 43 7.420297 2 O s
155 6.165285 6 C s 213 -6.014517 8 C s
159 -5.895559 6 C s 98 -4.095500 4 C px
184 -4.106502 7 C s 161 -3.977470 6 C py
Vector 155 Occ=0.000000D+00 E= 1.068942D+00
MO Center= 5.7D-01, -1.9D-01, 4.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.695464 3 C s 184 -15.524182 7 C s
217 -14.448109 8 C s 126 11.516549 5 C s
159 10.475817 6 C s 156 -8.485002 6 C px
188 -8.361314 7 C s 157 -7.425172 6 C py
68 7.156274 3 C s 128 -6.282898 5 C py
Vector 156 Occ=0.000000D+00 E= 1.085357D+00
MO Center= -1.5D-01, 4.3D-01, -2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.787143 3 C s 217 -12.951418 8 C s
70 -8.984439 3 C py 97 8.781393 4 C s
188 -8.619639 7 C s 101 7.991738 4 C s
215 -8.002123 8 C py 130 -7.596540 5 C s
213 -7.214638 8 C s 69 -6.307643 3 C px
Vector 157 Occ=0.000000D+00 E= 1.089834D+00
MO Center= -3.1D-01, 3.0D-01, -1.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.720800 3 C s 217 -15.698412 8 C s
101 12.262351 4 C s 130 -11.179744 5 C s
188 -11.167916 7 C s 97 9.424256 4 C s
126 -9.253401 5 C s 132 -8.075308 5 C py
69 -7.904801 3 C px 43 -7.805732 2 O s
Vector 158 Occ=0.000000D+00 E= 1.106445D+00
MO Center= 1.4D-01, -4.6D-02, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.575919 4 C s 215 -6.192092 8 C py
186 5.815374 7 C py 214 -4.866070 8 C px
246 -4.849034 9 O s 10 -4.211396 1 C s
99 -4.004502 4 C py 127 3.826165 5 C px
126 -3.717478 5 C s 98 -3.553213 4 C px
Vector 159 Occ=0.000000D+00 E= 1.140194D+00
MO Center= -7.4D-01, 1.9D-01, -3.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 9.904652 8 C py 213 9.640439 8 C s
70 9.535697 3 C py 97 -7.144911 4 C s
185 -5.918746 7 C px 10 5.231154 1 C s
43 -5.148122 2 O s 157 -4.879606 6 C py
69 4.525907 3 C px 98 3.919308 4 C px
Vector 160 Occ=0.000000D+00 E= 1.152952D+00
MO Center= -8.6D-01, 7.3D-01, -4.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.870331 3 C s 217 -4.078748 8 C s
214 3.265088 8 C px 246 2.558248 9 O s
188 -2.247051 7 C s 71 -2.115475 3 C pz
68 -2.095491 3 C s 97 2.007389 4 C s
69 -1.812179 3 C px 98 -1.751770 4 C px
Vector 161 Occ=0.000000D+00 E= 1.163586D+00
MO Center= 3.5D-01, 4.4D-01, 1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.162513 5 C s 274 5.043707 10 S s
217 -4.222811 8 C s 184 -3.623187 7 C s
160 -3.591092 6 C px 97 -3.064275 4 C s
161 3.012916 6 C py 155 -2.836367 6 C s
157 -2.773058 6 C py 99 2.450814 4 C py
Vector 162 Occ=0.000000D+00 E= 1.171781D+00
MO Center= -1.2D+00, 8.4D-01, -6.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.232299 7 C s 214 -7.812384 8 C px
68 7.641739 3 C s 97 -7.055444 4 C s
217 5.687358 8 C s 72 -5.648163 3 C s
246 -5.460643 9 O s 216 -5.324308 8 C pz
70 -5.195472 3 C py 213 -4.956405 8 C s
Vector 163 Occ=0.000000D+00 E= 1.182408D+00
MO Center= -4.3D-01, 1.2D+00, -1.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.525832 5 C s 184 -4.081117 7 C s
99 3.980646 4 C py 97 -3.873362 4 C s
274 3.632464 10 S s 217 -2.961021 8 C s
161 2.514626 6 C py 159 2.443862 6 C s
160 -2.313319 6 C px 10 -2.215629 1 C s
Vector 164 Occ=0.000000D+00 E= 1.190455D+00
MO Center= -5.0D-01, 7.6D-01, -1.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.803929 3 C s 97 -10.426649 4 C s
155 -8.783217 6 C s 126 6.503037 5 C s
99 6.233870 4 C py 213 -6.154413 8 C s
274 4.685338 10 S s 70 -4.157377 3 C py
184 4.158157 7 C s 161 3.995090 6 C py
Vector 165 Occ=0.000000D+00 E= 1.221684D+00
MO Center= -7.6D-01, 6.0D-01, -4.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.571870 3 C s 43 -2.662221 2 O s
97 -2.397409 4 C s 10 2.220838 1 C s
159 -2.034111 6 C s 217 1.771880 8 C s
213 -1.696980 8 C s 126 1.595024 5 C s
74 1.468813 3 C py 216 -1.412251 8 C pz
Vector 166 Occ=0.000000D+00 E= 1.236345D+00
MO Center= -1.4D+00, 1.4D+00, -7.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.234146 8 C s 68 6.498971 3 C s
159 -5.656070 6 C s 43 -5.276949 2 O s
74 5.164291 3 C py 188 4.692699 7 C s
72 -4.494349 3 C s 126 -4.395766 5 C s
160 3.828944 6 C px 157 3.678192 6 C py
Vector 167 Occ=0.000000D+00 E= 1.241487D+00
MO Center= -1.1D+00, 9.1D-01, -6.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.459191 8 C s 159 -3.287509 6 C s
68 3.047327 3 C s 184 2.532089 7 C s
72 -2.500186 3 C s 188 2.502038 7 C s
160 2.381441 6 C px 274 -2.328626 10 S s
126 1.963207 5 C s 161 -1.953762 6 C py
Vector 168 Occ=0.000000D+00 E= 1.259576D+00
MO Center= -2.1D-01, 7.7D-01, -6.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.008410 3 C s 97 -16.783572 4 C s
213 -15.078614 8 C s 155 -14.990080 6 C s
184 14.006978 7 C s 126 11.738416 5 C s
127 -7.367076 5 C px 156 7.023404 6 C px
186 6.302811 7 C py 99 5.972281 4 C py
Vector 169 Occ=0.000000D+00 E= 1.267611D+00
MO Center= -9.0D-01, 1.0D+00, -5.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.608452 5 C s 159 -11.625126 6 C s
184 11.187079 7 C s 155 -9.837991 6 C s
68 9.586512 3 C s 97 -8.756155 4 C s
217 8.603296 8 C s 157 -6.724241 6 C py
186 6.576523 7 C py 102 5.780424 4 C px
Vector 170 Occ=0.000000D+00 E= 1.281993D+00
MO Center= -1.9D+00, 9.5D-01, -1.1D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -7.306485 8 C s 184 7.171479 7 C s
72 6.238646 3 C s 246 3.336767 9 O s
155 -3.130195 6 C s 274 -3.040923 10 S s
161 -2.967447 6 C py 186 2.967808 7 C py
126 2.856392 5 C s 69 -2.792357 3 C px
Vector 171 Occ=0.000000D+00 E= 1.304319D+00
MO Center= -4.7D-01, -9.2D-02, -2.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.010961 7 C s 126 18.281919 5 C s
155 -16.065305 6 C s 97 -14.305381 4 C s
68 9.373868 3 C s 213 -9.267528 8 C s
186 7.795886 7 C py 99 7.180103 4 C py
214 -6.878219 8 C px 39 6.765170 2 O s
Vector 172 Occ=0.000000D+00 E= 1.308093D+00
MO Center= -6.6D-01, 2.2D-01, -2.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 32.350531 8 C s 155 28.081612 6 C s
97 25.979586 4 C s 126 -25.999932 5 C s
184 -24.880054 7 C s 68 -24.611861 3 C s
186 -12.182286 7 C py 70 11.415442 3 C py
99 -11.064709 4 C py 214 10.535689 8 C px
Vector 173 Occ=0.000000D+00 E= 1.321319D+00
MO Center= -5.1D-01, 4.5D-01, -4.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.292913 8 C s 126 5.890663 5 C s
68 3.341446 3 C s 214 -2.790920 8 C px
155 -2.629624 6 C s 128 -2.484821 5 C py
246 -2.426178 9 O s 157 -2.402536 6 C py
187 -2.007708 7 C pz 10 1.965069 1 C s
Vector 174 Occ=0.000000D+00 E= 1.331960D+00
MO Center= 5.1D-03, 1.2D-01, 8.6D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.809110 4 C s 184 -16.308381 7 C s
155 10.022594 6 C s 213 7.011225 8 C s
99 -6.137724 4 C py 156 -5.460481 6 C px
68 -5.405367 3 C s 186 -5.032123 7 C py
159 4.342804 6 C s 126 -4.256330 5 C s
Vector 175 Occ=0.000000D+00 E= 1.354390D+00
MO Center= -1.0D+00, 2.5D-01, -5.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -16.687985 5 C s 72 15.420977 3 C s
217 -12.827826 8 C s 213 10.967844 8 C s
155 10.756203 6 C s 97 8.350712 4 C s
188 -8.236622 7 C s 99 -6.130673 4 C py
127 6.070437 5 C px 68 -5.896230 3 C s
Vector 176 Occ=0.000000D+00 E= 1.368951D+00
MO Center= -6.6D-01, 4.8D-01, -4.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.765264 7 C s 213 2.699234 8 C s
159 2.672984 6 C s 97 1.729163 4 C s
101 -1.638641 4 C s 98 1.613056 4 C px
10 -1.550988 1 C s 156 -1.539845 6 C px
68 -1.496336 3 C s 155 1.442898 6 C s
Vector 177 Occ=0.000000D+00 E= 1.373212D+00
MO Center= -1.3D+00, 2.6D-01, -9.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.491215 5 C s 217 4.574745 8 C s
213 -4.437715 8 C s 72 -4.353169 3 C s
159 -4.215779 6 C s 155 -3.836456 6 C s
98 -2.590091 4 C px 218 2.570783 8 C px
188 2.325459 7 C s 127 -2.289976 5 C px
Vector 178 Occ=0.000000D+00 E= 1.379372D+00
MO Center= -1.4D-01, -3.5D-02, 9.5D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.551933 4 C s 126 -9.864956 5 C s
184 -8.089906 7 C s 213 7.817286 8 C s
155 -5.783140 6 C s 214 4.860032 8 C px
10 -4.554326 1 C s 99 -4.152354 4 C py
242 3.759436 9 O s 216 3.430851 8 C pz
Vector 179 Occ=0.000000D+00 E= 1.382027D+00
MO Center= -4.1D-01, 5.8D-02, -2.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.605009 6 C s 97 -7.091868 4 C s
185 -6.743297 7 C px 10 -6.003836 1 C s
184 5.755354 7 C s 215 5.550691 8 C py
43 5.100872 2 O s 68 -5.056669 3 C s
159 4.730681 6 C s 187 -4.356531 7 C pz
Vector 180 Occ=0.000000D+00 E= 1.404497D+00
MO Center= -4.9D-01, 4.6D-01, -2.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.105057 1 C s 72 6.973858 3 C s
242 -4.372109 9 O s 217 -3.613886 8 C s
130 -3.266585 5 C s 101 3.072643 4 C s
215 -3.076067 8 C py 43 -3.022181 2 O s
185 2.811386 7 C px 188 -2.662945 7 C s
Vector 181 Occ=0.000000D+00 E= 1.413654D+00
MO Center= -4.3D-01, 4.7D-01, -1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.743031 4 C s 10 -6.765210 1 C s
14 -6.105412 1 C s 72 5.336197 3 C s
98 -5.112748 4 C px 242 5.040035 9 O s
126 4.851427 5 C s 215 4.763489 8 C py
68 -4.216234 3 C s 159 -4.091030 6 C s
Vector 182 Occ=0.000000D+00 E= 1.423820D+00
MO Center= -4.8D-01, 5.0D-01, -1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.271332 3 C s 155 -13.004906 6 C s
159 9.512993 6 C s 217 -8.325201 8 C s
97 -7.386008 4 C s 184 7.375711 7 C s
69 6.764229 3 C px 72 6.447895 3 C s
98 4.717238 4 C px 14 -4.498385 1 C s
Vector 183 Occ=0.000000D+00 E= 1.448263D+00
MO Center= -6.9D-01, 7.2D-01, -3.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.982052 3 C s 213 -9.342761 8 C s
184 7.764253 7 C s 217 6.213183 8 C s
155 -4.938689 6 C s 274 -4.296498 10 S s
72 -4.045836 3 C s 188 3.962974 7 C s
186 3.760700 7 C py 214 -3.668668 8 C px
Vector 184 Occ=0.000000D+00 E= 1.460351D+00
MO Center= -5.7D-01, 3.4D-01, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.346537 3 C s 98 5.821864 4 C px
10 5.165861 1 C s 128 -4.710116 5 C py
39 -4.352373 2 O s 100 3.784979 4 C pz
126 -3.581344 5 C s 14 3.538050 1 C s
155 -3.426956 6 C s 43 -3.357269 2 O s
Vector 185 Occ=0.000000D+00 E= 1.465241D+00
MO Center= 6.1D-01, -6.0D-01, 7.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.034370 5 C s 184 8.811308 7 C s
155 -6.672683 6 C s 274 -5.197783 10 S s
72 4.772822 3 C s 98 -4.212239 4 C px
161 -3.562312 6 C py 101 3.495153 4 C s
186 3.226797 7 C py 127 -3.159075 5 C px
Vector 186 Occ=0.000000D+00 E= 1.473760D+00
MO Center= 4.2D-01, 4.9D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.975490 6 C s 217 9.117422 8 C s
184 -8.994516 7 C s 72 -8.615617 3 C s
213 -7.155338 8 C s 10 -7.032159 1 C s
97 6.842873 4 C s 159 -6.247319 6 C s
98 -6.023690 4 C px 128 5.202393 5 C py
Vector 187 Occ=0.000000D+00 E= 1.481211D+00
MO Center= -8.9D-01, 8.1D-01, -3.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.453681 3 C s 126 19.447369 5 C s
97 -15.464292 4 C s 155 -14.569743 6 C s
184 12.900413 7 C s 213 -10.450927 8 C s
214 -9.613208 8 C px 242 -9.635100 9 O s
70 -8.616817 3 C py 215 -8.156354 8 C py
Vector 188 Occ=0.000000D+00 E= 1.492758D+00
MO Center= -8.2D-01, 5.5D-01, -5.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.667054 4 C s 217 7.525577 8 C s
72 -6.627058 3 C s 213 -6.278352 8 C s
68 -5.808926 3 C s 39 5.763356 2 O s
70 -5.394992 3 C py 184 4.926202 7 C s
188 4.861831 7 C s 155 -3.527574 6 C s
Vector 189 Occ=0.000000D+00 E= 1.501208D+00
MO Center= -5.5D-01, 3.3D-01, -3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.098226 6 C s 184 -14.662367 7 C s
68 -12.162702 3 C s 126 -11.022550 5 C s
213 8.904484 8 C s 70 8.842549 3 C py
214 7.705213 8 C px 186 -6.401998 7 C py
242 5.623819 9 O s 216 5.394714 8 C pz
Vector 190 Occ=0.000000D+00 E= 1.510274D+00
MO Center= 5.9D-01, -4.1D-01, 3.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.713469 7 C s 155 -9.531745 6 C s
68 9.442253 3 C s 126 6.605194 5 C s
97 -6.172222 4 C s 274 5.868044 10 S s
156 4.931658 6 C px 185 4.094360 7 C px
72 -3.594870 3 C s 161 3.416746 6 C py
Vector 191 Occ=0.000000D+00 E= 1.518777D+00
MO Center= -1.7D-01, 1.7D-01, 7.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.567279 4 C s 213 -7.229973 8 C s
126 -7.043567 5 C s 72 -6.289122 3 C s
217 4.780176 8 C s 155 4.416574 6 C s
99 -3.924598 4 C py 127 3.808868 5 C px
185 -3.245280 7 C px 128 -3.013751 5 C py
Vector 192 Occ=0.000000D+00 E= 1.531568D+00
MO Center= -3.4D-01, 1.0D+00, -1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.324451 7 C s 155 -10.705919 6 C s
72 -9.757817 3 C s 97 8.216743 4 C s
101 -7.119448 4 C s 132 6.327056 5 C py
130 5.550884 5 C s 14 -5.470462 1 C s
213 -5.415107 8 C s 159 4.922355 6 C s
Vector 193 Occ=0.000000D+00 E= 1.533662D+00
MO Center= -1.5D-02, 5.3D-01, -6.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.204398 4 C s 213 -11.492456 8 C s
126 -8.670449 5 C s 155 6.995040 6 C s
99 -5.982592 4 C py 127 5.877160 5 C px
128 -4.802765 5 C py 39 -3.969704 2 O s
156 -3.955698 6 C px 98 3.510990 4 C px
Vector 194 Occ=0.000000D+00 E= 1.558514D+00
MO Center= 2.4D-01, 6.5D-01, 1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.674071 5 C s 155 -16.755842 6 C s
217 -13.134764 8 C s 72 11.174700 3 C s
159 10.531158 6 C s 68 -9.222934 3 C s
74 -7.128998 3 C py 188 -6.639950 7 C s
157 -6.419714 6 C py 128 -5.019842 5 C py
Vector 195 Occ=0.000000D+00 E= 1.576334D+00
MO Center= -7.1D-01, 1.4D-01, -3.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.475406 3 C s 97 -16.097165 4 C s
126 11.451183 5 C s 72 -11.281243 3 C s
217 10.882071 8 C s 157 -9.485721 6 C py
214 -8.796078 8 C px 69 8.092899 3 C px
128 -7.496157 5 C py 213 -7.107572 8 C s
Vector 196 Occ=0.000000D+00 E= 1.581731D+00
MO Center= -2.3D+00, 1.4D+00, -1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.842669 3 C s 217 6.927747 8 C s
97 -6.312190 4 C s 159 -6.317366 6 C s
72 -4.753518 3 C s 320 -3.639380 13 H s
188 3.561209 7 C s 74 3.317049 3 C py
13 -3.131128 1 C pz 126 3.126586 5 C s
Vector 197 Occ=0.000000D+00 E= 1.599148D+00
MO Center= -1.6D+00, 1.4D+00, -8.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.184226 6 C s 217 -8.764790 8 C s
74 -6.970975 3 C py 126 6.465105 5 C s
97 -5.945290 4 C s 102 -5.775528 4 C px
128 -5.409854 5 C py 98 5.380759 4 C px
132 5.167685 5 C py 101 -5.130213 4 C s
Vector 198 Occ=0.000000D+00 E= 1.605732D+00
MO Center= 8.3D-02, 6.0D-01, 7.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.648096 3 C s 126 -8.470395 5 C s
217 6.415511 8 C s 159 -5.452312 6 C s
14 -5.245017 1 C s 215 -4.584049 8 C py
184 -4.514037 7 C s 155 4.311650 6 C s
131 -4.072963 5 C px 214 3.934162 8 C px
Vector 199 Occ=0.000000D+00 E= 1.621320D+00
MO Center= -6.4D-01, 9.8D-01, -3.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 15.433079 3 C py 213 11.585118 8 C s
39 -10.734681 2 O s 215 8.927204 8 C py
72 -8.032773 3 C s 217 7.900059 8 C s
98 7.604756 4 C px 128 -6.833797 5 C py
10 6.544178 1 C s 43 -6.440225 2 O s
Vector 200 Occ=0.000000D+00 E= 1.640552D+00
MO Center= -7.2D-01, 5.6D-01, -4.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.566269 1 C s 126 -10.978439 5 C s
155 8.834215 6 C s 242 -7.321868 9 O s
214 -6.550804 8 C px 39 6.140117 2 O s
69 6.134024 3 C px 184 -5.615796 7 C s
216 -4.418977 8 C pz 71 4.275023 3 C pz
Vector 201 Occ=0.000000D+00 E= 1.652093D+00
MO Center= -6.5D-01, 7.2D-01, -3.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.158076 1 C s 184 -12.504863 7 C s
159 -11.265836 6 C s 213 7.466576 8 C s
43 -7.023539 2 O s 217 6.333334 8 C s
242 5.909453 9 O s 101 5.763175 4 C s
103 -5.694874 4 C py 214 5.670447 8 C px
Vector 202 Occ=0.000000D+00 E= 1.665936D+00
MO Center= 4.4D-01, 8.8D-02, 4.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.627605 6 C s 102 -3.657125 4 C px
132 3.265502 5 C py 214 3.195132 8 C px
213 3.174150 8 C s 101 -2.710991 4 C s
186 -2.576003 7 C py 267 -2.477565 10 S s
74 -2.452550 3 C py 162 2.254692 6 C pz
Vector 203 Occ=0.000000D+00 E= 1.685079D+00
MO Center= -1.8D-02, -2.5D-01, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.203842 1 C s 184 12.196687 7 C s
213 -9.440418 8 C s 159 8.456062 6 C s
267 -7.197527 10 S s 14 7.042031 1 C s
68 5.738706 3 C s 72 -4.671182 3 C s
160 4.664723 6 C px 74 -4.633770 3 C py
Vector 204 Occ=0.000000D+00 E= 1.691272D+00
MO Center= -4.2D-02, -4.9D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.921977 8 C s 155 17.737087 6 C s
184 -16.512231 7 C s 68 -10.998896 3 C s
97 8.359198 4 C s 217 7.933138 8 C s
126 -7.270073 5 C s 267 -7.287030 10 S s
159 -6.539453 6 C s 161 -5.706551 6 C py
Vector 205 Occ=0.000000D+00 E= 1.700530D+00
MO Center= -5.2D-01, 3.2D-01, -2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.934382 3 C s 97 -6.856588 4 C s
184 6.730172 7 C s 126 6.618614 5 C s
155 -6.048192 6 C s 213 -4.618605 8 C s
72 4.089453 3 C s 10 3.954477 1 C s
43 -3.378678 2 O s 157 -2.857837 6 C py
Vector 206 Occ=0.000000D+00 E= 1.713932D+00
MO Center= -1.3D-01, 1.2D-01, -9.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.660022 4 C s 213 23.627667 8 C s
184 -15.306417 7 C s 126 -15.064753 5 C s
68 -12.914225 3 C s 155 12.413128 6 C s
10 10.689291 1 C s 274 9.621569 10 S s
161 9.362242 6 C py 214 9.197816 8 C px
Vector 207 Occ=0.000000D+00 E= 1.726888D+00
MO Center= -2.3D-01, 8.0D-01, -1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.587448 7 C s 10 10.086257 1 C s
68 -6.046704 3 C s 159 -5.706330 6 C s
126 -5.049563 5 C s 6 -4.779375 1 C s
215 4.179042 8 C py 155 -4.151871 6 C s
213 -3.501828 8 C s 97 3.481785 4 C s
Vector 208 Occ=0.000000D+00 E= 1.732818D+00
MO Center= -7.8D-01, 9.9D-01, -4.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 27.774522 3 C s 213 -22.119770 8 C s
97 -21.559006 4 C s 184 19.984528 7 C s
126 18.315548 5 C s 10 15.288597 1 C s
155 -14.885596 6 C s 72 13.068077 3 C s
217 -11.183079 8 C s 69 8.866165 3 C px
Vector 209 Occ=0.000000D+00 E= 1.790554D+00
MO Center= 2.1D-02, 4.3D-03, 2.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.309463 7 C s 217 -12.565746 8 C s
155 -12.138642 6 C s 97 -11.361485 4 C s
72 10.974327 3 C s 126 10.449726 5 C s
213 -9.891411 8 C s 159 9.323057 6 C s
68 9.173842 3 C s 215 6.229203 8 C py
Vector 210 Occ=0.000000D+00 E= 1.799091D+00
MO Center= -1.9D+00, 1.6D+00, -1.1D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.502129 1 C s 6 -11.036442 1 C s
97 -10.452102 4 C s 27 -7.384606 1 C dyy
69 6.715937 3 C px 43 -6.538933 2 O s
29 -6.318334 1 C dzz 68 5.605907 3 C s
24 -5.360595 1 C dxx 98 5.326369 4 C px
Vector 211 Occ=0.000000D+00 E= 1.843929D+00
MO Center= -1.1D+00, 5.8D-01, -6.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.714803 3 C s 213 -15.165521 8 C s
70 -9.347818 3 C py 97 -9.114018 4 C s
72 8.945001 3 C s 155 -8.773320 6 C s
215 -8.677112 8 C py 126 8.290391 5 C s
184 8.089877 7 C s 242 -7.506285 9 O s
Vector 212 Occ=0.000000D+00 E= 1.859668D+00
MO Center= 7.5D-01, -4.3D-01, 4.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.449793 3 C s 126 3.982130 5 C s
213 -3.790004 8 C s 217 -3.740667 8 C s
186 3.488287 7 C py 190 3.233315 7 C py
350 3.015421 16 H s 131 2.896872 5 C px
351 2.818046 16 H s 188 -2.510503 7 C s
Vector 213 Occ=0.000000D+00 E= 1.902084D+00
MO Center= 1.3D+00, -1.2D+00, 7.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.163112 3 C s 217 -9.362304 8 C s
188 -5.395495 7 C s 160 -4.214631 6 C px
213 -3.998081 8 C s 159 3.485398 6 C s
219 -3.263869 8 C py 128 3.219473 5 C py
215 -3.190714 8 C py 74 -3.108543 3 C py
Vector 214 Occ=0.000000D+00 E= 1.940923D+00
MO Center= 6.0D-01, -1.3D+00, 3.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.111186 7 C s 155 -7.047729 6 C s
97 -5.933028 4 C s 68 5.311667 3 C s
213 -5.248694 8 C s 156 4.750048 6 C px
185 4.425488 7 C px 126 3.756508 5 C s
214 -3.748925 8 C px 242 -3.493134 9 O s
Vector 215 Occ=0.000000D+00 E= 1.964547D+00
MO Center= 5.0D-01, -9.9D-01, 2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 3.337101 10 S s 97 -2.935119 4 C s
217 -2.633776 8 C s 159 2.335728 6 C s
160 -2.270656 6 C px 161 2.180920 6 C py
200 -2.013128 7 C dxz 68 1.878513 3 C s
281 -1.744123 10 S px 184 1.552354 7 C s
Vector 216 Occ=0.000000D+00 E= 1.983593D+00
MO Center= -1.1D+00, 9.5D-02, -7.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.120993 10 S s 10 -1.746482 1 C s
97 -1.623373 4 C s 231 -1.525782 8 C dyz
14 -1.508025 1 C s 68 1.424812 3 C s
198 -1.243126 7 C dxx 39 1.234775 2 O s
126 1.177197 5 C s 70 -1.150215 3 C py
Vector 217 Occ=0.000000D+00 E= 2.038243D+00
MO Center= 9.7D-01, -8.2D-01, 6.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.165418 8 C s 184 -6.396343 7 C s
70 5.460765 3 C py 126 5.275585 5 C s
157 -5.114996 6 C py 215 4.610359 8 C py
217 4.472274 8 C s 72 -4.286713 3 C s
185 -4.210378 7 C px 128 -3.901138 5 C py
Vector 218 Occ=0.000000D+00 E= 2.068492D+00
MO Center= 4.1D-01, -1.9D-01, 2.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.901507 6 C s 274 -4.334526 10 S s
155 4.155712 6 C s 184 -4.034439 7 C s
217 -3.900219 8 C s 72 3.753558 3 C s
126 -3.429454 5 C s 157 3.034378 6 C py
340 2.698055 15 H s 142 -2.631046 5 C dxz
Vector 219 Occ=0.000000D+00 E= 2.077158D+00
MO Center= -3.6D-02, 7.4D-02, -1.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.873098 7 C s 159 -5.337862 6 C s
155 -4.528507 6 C s 274 3.920791 10 S s
68 3.864914 3 C s 213 -3.791377 8 C s
340 -2.700813 15 H s 156 2.591815 6 C px
186 2.510640 7 C py 74 2.349475 3 C py
Vector 220 Occ=0.000000D+00 E= 2.095471D+00
MO Center= 5.5D-01, 1.6D-01, 3.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.236385 6 C dxy 155 6.130130 6 C s
217 -5.309230 8 C s 184 -4.941167 7 C s
72 4.618182 3 C s 126 -3.954797 5 C s
173 3.943254 6 C dyz 141 3.811186 5 C dxy
159 3.822154 6 C s 340 -3.506755 15 H s
Vector 221 Occ=0.000000D+00 E= 2.126414D+00
MO Center= 6.1D-03, 2.1D-02, -1.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.041980 6 C dxy 213 -5.315877 8 C s
340 -4.797733 15 H s 70 -4.632311 3 C py
141 3.756649 5 C dxy 173 3.604698 6 C dyz
350 -3.617332 16 H s 199 3.472277 7 C dxy
217 -3.374667 8 C s 155 3.285395 6 C s
Vector 222 Occ=0.000000D+00 E= 2.140104D+00
MO Center= 7.6D-01, 9.6D-01, 5.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -12.356018 5 C s 97 11.406960 4 C s
68 -7.747549 3 C s 155 6.157543 6 C s
99 -5.479832 4 C py 143 -5.010994 5 C dyy
127 4.663345 5 C px 113 4.520582 4 C dxz
213 4.364066 8 C s 184 -3.972617 7 C s
Vector 223 Occ=0.000000D+00 E= 2.193865D+00
MO Center= -1.5D+00, 1.3D+00, -8.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.904325 4 C s 126 -1.751546 5 C s
26 -1.377411 1 C dxz 217 -1.241837 8 C s
68 -1.185921 3 C s 113 1.143773 4 C dxz
170 1.052683 6 C dxy 24 0.997803 1 C dxx
55 -0.930339 2 O dxz 29 -0.921971 1 C dzz
Vector 224 Occ=0.000000D+00 E= 2.252962D+00
MO Center= -6.5D-01, 3.5D-01, -4.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.047529 3 C s 97 8.949126 4 C s
184 -8.886305 7 C s 217 -8.711693 8 C s
126 -8.050898 5 C s 155 7.477821 6 C s
214 6.029860 8 C px 188 -5.685627 7 C s
70 5.158256 3 C py 43 -5.029291 2 O s
Vector 225 Occ=0.000000D+00 E= 2.299238D+00
MO Center= 1.6D+00, -1.2D+00, 8.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -5.301390 15 H s 122 5.256894 5 C s
140 4.683938 5 C dxx 142 4.570766 5 C dxz
172 -4.100901 6 C dyy 114 -3.937293 4 C dyy
159 3.927427 6 C s 93 -3.506398 4 C s
169 -3.318589 6 C dxx 330 3.176323 14 H s
Vector 226 Occ=0.000000D+00 E= 2.353027D+00
MO Center= 8.7D-01, -6.1D-01, 4.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.076773 15 H s 114 3.532085 4 C dyy
140 -3.229714 5 C dxx 330 -3.132891 14 H s
142 -3.075044 5 C dxz 126 2.941831 5 C s
122 -2.847950 5 C s 39 -2.768726 2 O s
97 -2.506343 4 C s 10 2.230668 1 C s
Vector 227 Occ=0.000000D+00 E= 2.375156D+00
MO Center= 6.5D-01, -5.9D-01, 3.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.404404 3 C s 39 4.171970 2 O s
217 -3.724358 8 C s 201 -3.569670 7 C dyy
350 3.098094 16 H s 180 -3.059545 7 C s
227 2.671576 8 C dxx 188 -2.294092 7 C s
155 -2.148556 6 C s 229 2.075489 8 C dxz
Vector 228 Occ=0.000000D+00 E= 2.386034D+00
MO Center= -1.2D+00, 4.1D-01, -7.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.242860 3 C s 39 2.807277 2 O s
86 2.290211 3 C dyz 229 2.185461 8 C dxz
217 -2.111415 8 C s 232 1.660531 8 C dzz
330 -1.603233 14 H s 114 1.578855 4 C dyy
188 -1.529247 7 C s 231 1.445585 8 C dyz
Vector 229 Occ=0.000000D+00 E= 2.390598D+00
MO Center= 2.0D+00, -1.6D+00, 1.1D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.738656 6 C s 10 -2.482386 1 C s
97 -2.480923 4 C s 39 2.463773 2 O s
126 2.374175 5 C s 213 -2.123006 8 C s
155 2.082780 6 C s 128 2.038860 5 C py
72 -1.877366 3 C s 132 1.854736 5 C py
Vector 230 Occ=0.000000D+00 E= 2.398821D+00
MO Center= -1.0D-01, 4.8D-01, -6.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 6.378021 4 C dyy 330 -6.340162 14 H s
72 5.715122 3 C s 340 4.414167 15 H s
93 3.900494 4 C s 142 -3.411051 5 C dxz
140 -3.028920 5 C dxx 101 2.896863 4 C s
213 2.835488 8 C s 83 2.717237 3 C dxy
Vector 231 Occ=0.000000D+00 E= 2.466346D+00
MO Center= 2.1D+00, -1.9D+00, 1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.404315 7 C s 213 -5.597311 8 C s
156 4.426585 6 C px 159 -3.997783 6 C s
217 3.378368 8 C s 158 3.350152 6 C pz
70 -3.187180 3 C py 155 -2.929935 6 C s
128 2.872321 5 C py 72 -2.681464 3 C s
Vector 232 Occ=0.000000D+00 E= 2.511588D+00
MO Center= 2.1D+00, -1.9D+00, 1.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.907726 5 C s 184 -4.180066 7 C s
213 2.644377 8 C s 97 -2.571892 4 C s
157 -2.075330 6 C py 293 -1.626009 10 S dxx
122 -1.575891 5 C s 214 1.443459 8 C px
281 1.422645 10 S px 140 -1.381273 5 C dxx
Vector 233 Occ=0.000000D+00 E= 2.532516D+00
MO Center= -2.3D-01, 5.0D-01, -1.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.703490 2 O s 159 5.154536 6 C s
230 3.272028 8 C dyy 350 -3.173426 16 H s
85 -3.132040 3 C dyy 201 2.975948 7 C dyy
122 -2.854739 5 C s 93 2.796736 4 C s
103 2.749723 4 C py 83 -2.619539 3 C dxy
Vector 234 Occ=0.000000D+00 E= 2.584447D+00
MO Center= -6.2D-01, 2.8D-02, -3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.554865 3 C dxy 39 4.494740 2 O s
159 3.449411 6 C s 86 2.933267 3 C dyz
157 -2.866895 6 C py 217 -2.876811 8 C s
229 2.829298 8 C dxz 230 -2.751000 8 C dyy
201 -2.693220 7 C dyy 200 2.579119 7 C dxz
Vector 235 Occ=0.000000D+00 E= 2.687847D+00
MO Center= -2.3D-01, 3.6D-01, -1.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.965819 2 O s 70 -3.220075 3 C py
72 2.970603 3 C s 41 -2.886330 2 O py
155 2.848409 6 C s 64 -2.782818 3 C s
350 -2.753140 16 H s 242 -2.620837 9 O s
82 -2.480101 3 C dxx 84 -2.364955 3 C dxz
Vector 236 Occ=0.000000D+00 E= 2.727202D+00
MO Center= -1.1D+00, 6.8D-01, -6.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.218470 6 C s 97 5.160424 4 C s
126 -4.545114 5 C s 83 -4.290461 3 C dxy
330 4.166881 14 H s 184 -4.089761 7 C s
68 -3.729241 3 C s 114 -3.706912 4 C dyy
340 -3.687799 15 H s 213 3.433371 8 C s
Vector 237 Occ=0.000000D+00 E= 2.743327D+00
MO Center= -1.4D+00, 1.3D+00, -8.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.959940 3 C s 97 -5.585461 4 C s
68 4.900705 3 C s 330 -4.562554 14 H s
83 4.500887 3 C dxy 114 4.414550 4 C dyy
213 -4.154459 8 C s 184 4.068974 7 C s
340 3.795738 15 H s 155 -3.690871 6 C s
Vector 238 Occ=0.000000D+00 E= 2.792644D+00
MO Center= 5.3D-01, -6.5D-01, 5.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.534839 10 S s 267 2.373887 10 S s
161 2.232177 6 C py 160 -2.054654 6 C px
126 1.951776 5 C s 360 -1.759617 17 H s
184 -1.584192 7 C s 242 1.582613 9 O s
73 -1.392507 3 C px 155 -1.368007 6 C s
Vector 239 Occ=0.000000D+00 E= 2.807861D+00
MO Center= 5.9D-01, -1.2D+00, 7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.598649 3 C s 126 -3.527601 5 C s
360 2.798732 17 H s 267 -2.651214 10 S s
184 2.519155 7 C s 157 2.344597 6 C py
217 -2.350232 8 C s 156 2.224120 6 C px
97 2.172862 4 C s 242 -1.892712 9 O s
Vector 240 Occ=0.000000D+00 E= 2.822840D+00
MO Center= -9.3D-01, -6.3D-01, -4.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.767779 9 O s 214 4.119544 8 C px
274 -3.574787 10 S s 217 3.171195 8 C s
330 -2.878644 14 H s 114 2.692874 4 C dyy
83 2.651067 3 C dxy 161 -2.600767 6 C py
160 2.545543 6 C px 244 2.540469 9 O py
Vector 241 Occ=0.000000D+00 E= 2.846760D+00
MO Center= -1.5D+00, 1.1D-02, -9.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.354837 9 O s 68 -7.619925 3 C s
228 -5.961568 8 C dxy 214 5.924777 8 C px
83 -5.437090 3 C dxy 184 -4.650758 7 C s
243 4.613808 9 O px 39 -4.448453 2 O s
159 -4.305637 6 C s 97 4.156966 4 C s
Vector 242 Occ=0.000000D+00 E= 2.987453D+00
MO Center= 8.0D-01, 3.8D-01, 5.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.570002 10 S s 14 -1.207188 1 C s
360 -1.212030 17 H s 157 -1.188076 6 C py
156 -1.140754 6 C px 161 1.130168 6 C py
96 1.043609 4 C pz 154 -0.978885 6 C pz
162 -0.953103 6 C pz 185 -0.918624 7 C px
Vector 243 Occ=0.000000D+00 E= 3.009374D+00
MO Center= 8.4D-01, 2.1D-01, 5.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.263655 10 S s 125 1.232024 5 C pz
155 1.052201 6 C s 340 -1.041709 15 H s
126 -0.942040 5 C s 121 -0.827751 5 C pz
170 0.788264 6 C dxy 183 -0.728927 7 C pz
300 -0.698099 11 H s 140 0.677489 5 C dxx
Vector 244 Occ=0.000000D+00 E= 3.021820D+00
MO Center= -1.6D+00, 2.0D+00, -9.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.783037 3 C s 300 -5.197962 11 H s
217 -5.112539 8 C s 188 -3.257815 7 C s
12 3.124781 1 C py 274 3.106532 10 S s
6 2.880526 1 C s 69 -2.866327 3 C px
97 2.624750 4 C s 10 -2.491891 1 C s
Vector 245 Occ=0.000000D+00 E= 3.040275D+00
MO Center= -4.2D-01, 1.8D-01, -2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.698926 3 C s 68 1.196736 3 C s
67 1.092250 3 C pz 300 -1.032266 11 H s
183 -0.927857 7 C pz 217 -0.889593 8 C s
160 -0.817268 6 C px 14 -0.812482 1 C s
340 -0.770726 15 H s 73 -0.753687 3 C px
Vector 246 Occ=0.000000D+00 E= 3.062983D+00
MO Center= -4.8D-01, -2.9D-02, -2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.255825 8 C pz 274 1.197047 10 S s
213 -1.163069 8 C s 340 -1.123584 15 H s
330 -1.104601 14 H s 72 -1.091351 3 C s
99 1.087080 4 C py 97 -1.026843 4 C s
216 -0.966867 8 C pz 70 -0.954003 3 C py
Vector 247 Occ=0.000000D+00 E= 3.073818D+00
MO Center= -4.1D-01, 1.6D+00, -1.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 4.626445 14 H s 97 4.342379 4 C s
72 4.074553 3 C s 43 -3.728240 2 O s
70 3.654585 3 C py 99 -3.623762 4 C py
300 -3.410507 11 H s 39 -2.954335 2 O s
69 -2.952346 3 C px 213 2.855095 8 C s
Vector 248 Occ=0.000000D+00 E= 3.159610D+00
MO Center= -1.9D-01, 2.4D-01, -8.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.247946 8 C s 72 5.004206 3 C s
184 4.941763 7 C s 159 4.498313 6 C s
68 2.746597 3 C s 186 2.744181 7 C py
350 2.676567 16 H s 340 -2.509008 15 H s
188 -2.482504 7 C s 213 -2.480869 8 C s
Vector 249 Occ=0.000000D+00 E= 3.178080D+00
MO Center= 8.9D-02, -1.2D-01, 4.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.127386 7 C s 186 5.024799 7 C py
213 -5.001748 8 C s 68 4.354448 3 C s
214 -4.115250 8 C px 155 -3.903685 6 C s
39 3.771680 2 O s 350 3.750378 16 H s
72 2.758352 3 C s 216 -2.726310 8 C pz
Vector 250 Occ=0.000000D+00 E= 3.219192D+00
MO Center= -1.1D+00, 1.0D+00, -6.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.534909 3 C s 97 -5.938855 4 C s
39 4.185156 2 O s 10 4.101101 1 C s
99 4.095470 4 C py 217 -3.789896 8 C s
72 3.491906 3 C s 159 3.174708 6 C s
126 3.101014 5 C s 69 2.860000 3 C px
Vector 251 Occ=0.000000D+00 E= 3.238872D+00
MO Center= -5.5D-01, 7.6D-01, -2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.810128 3 C s 72 4.488194 3 C s
39 4.453794 2 O s 97 -4.131238 4 C s
217 -3.594246 8 C s 43 -3.043911 2 O s
10 2.449688 1 C s 126 2.345530 5 C s
99 2.313870 4 C py 188 -2.177646 7 C s
Vector 252 Occ=0.000000D+00 E= 3.282097D+00
MO Center= -6.5D-01, 6.6D-01, -4.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.617739 2 O s 320 2.910332 13 H s
10 -2.774952 1 C s 184 2.657942 7 C s
72 -1.832578 3 C s 213 -1.499629 8 C s
155 -1.427333 6 C s 14 1.334362 1 C s
310 1.243998 12 H s 6 -1.236044 1 C s
Vector 253 Occ=0.000000D+00 E= 3.287947D+00
MO Center= -6.8D-01, 6.3D-01, -3.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.183246 2 O s 10 -3.675844 1 C s
310 3.209482 12 H s 72 -2.700632 3 C s
320 2.695150 13 H s 242 2.274097 9 O s
246 -1.524333 9 O s 6 -1.504689 1 C s
14 1.490870 1 C s 101 -1.376866 4 C s
Vector 254 Occ=0.000000D+00 E= 3.292848D+00
MO Center= -8.6D-02, 4.5D-01, 1.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.191359 9 O s 184 -1.888582 7 C s
72 -1.647112 3 C s 217 1.589501 8 C s
213 1.574531 8 C s 97 1.392666 4 C s
126 -1.369037 5 C s 155 1.326841 6 C s
310 1.097393 12 H s 214 0.977374 8 C px
Vector 255 Occ=0.000000D+00 E= 3.304929D+00
MO Center= -2.0D+00, 1.4D+00, -1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.415783 7 C s 213 -3.758352 8 C s
126 3.226920 5 C s 242 -3.001485 9 O s
155 -2.974386 6 C s 97 -2.831306 4 C s
72 2.494347 3 C s 186 2.209503 7 C py
214 -1.715308 8 C px 217 -1.630229 8 C s
Vector 256 Occ=0.000000D+00 E= 3.311579D+00
MO Center= -1.4D+00, 1.1D+00, -6.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.416936 7 C s 242 -3.524499 9 O s
213 -3.398250 8 C s 126 3.136364 5 C s
155 -2.795609 6 C s 97 -2.520323 4 C s
72 2.134956 3 C s 186 2.115405 7 C py
274 -1.996660 10 S s 214 -1.817560 8 C px
Vector 257 Occ=0.000000D+00 E= 3.367976D+00
MO Center= -1.3D-01, 2.5D-01, -5.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.830168 5 C s 97 -6.756216 4 C s
184 4.577436 7 C s 68 4.312131 3 C s
99 3.749298 4 C py 72 3.137107 3 C s
127 -3.067254 5 C px 330 -2.665393 14 H s
122 -2.597894 5 C s 93 2.370818 4 C s
Vector 258 Occ=0.000000D+00 E= 3.417457D+00
MO Center= -9.5D-01, 4.8D-01, -5.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.231461 9 O s 213 2.750832 8 C s
155 -2.550071 6 C s 310 -2.441513 12 H s
320 -2.424443 13 H s 340 2.161339 15 H s
39 -1.977242 2 O s 6 1.907512 1 C s
14 -1.798928 1 C s 97 -1.720106 4 C s
Vector 259 Occ=0.000000D+00 E= 3.446861D+00
MO Center= -4.9D-01, 6.2D-01, -2.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.548274 8 C s 126 -2.139636 5 C s
242 1.791069 9 O s 184 -1.652711 7 C s
159 -1.600847 6 C s 155 1.431027 6 C s
274 1.255305 10 S s 186 -1.040239 7 C py
320 -0.909082 13 H s 216 0.895530 8 C pz
Vector 260 Occ=0.000000D+00 E= 3.457998D+00
MO Center= -3.1D-02, 3.2D-01, 2.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.242279 9 O s 155 4.755510 6 C s
184 -3.858192 7 C s 213 3.401618 8 C s
186 -3.053951 7 C py 214 2.097282 8 C px
39 1.968766 2 O s 68 -1.721194 3 C s
157 1.710455 6 C py 97 -1.643728 4 C s
Vector 261 Occ=0.000000D+00 E= 3.473319D+00
MO Center= 3.7D-01, 3.0D-01, 2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.595002 6 C s 217 -4.456288 8 C s
155 -4.096797 6 C s 72 4.065834 3 C s
126 3.875886 5 C s 213 -2.881237 8 C s
74 -2.643936 3 C py 68 2.438624 3 C s
330 -2.264023 14 H s 188 -2.199269 7 C s
Vector 262 Occ=0.000000D+00 E= 3.485426D+00
MO Center= -1.7D-01, 6.4D-01, -7.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.877742 3 C s 217 -6.695157 8 C s
97 -5.815797 4 C s 159 5.395739 6 C s
155 -3.458548 6 C s 188 -3.333413 7 C s
74 -3.239173 3 C py 340 2.457655 15 H s
184 2.008400 7 C s 93 1.842513 4 C s
Vector 263 Occ=0.000000D+00 E= 3.491930D+00
MO Center= 1.6D-02, -1.6D-01, 8.1D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.285777 6 C s 242 1.801959 9 O s
217 1.674984 8 C s 72 -1.649074 3 C s
68 -1.253276 3 C s 196 -0.993891 7 C dyz
185 -0.927523 7 C px 213 -0.903397 8 C s
188 0.892795 7 C s 202 0.859772 7 C dyz
Vector 264 Occ=0.000000D+00 E= 3.499034D+00
MO Center= -3.1D-01, 5.6D-02, -1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.151543 6 C s 68 -7.381648 3 C s
242 6.261053 9 O s 97 4.984422 4 C s
184 -3.445376 7 C s 10 -2.622125 1 C s
69 -2.312730 3 C px 98 -2.229134 4 C px
127 2.178433 5 C px 213 -2.115712 8 C s
Vector 265 Occ=0.000000D+00 E= 3.519389D+00
MO Center= -3.3D-01, 4.5D-01, -1.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.853093 4 C s 184 -3.574874 7 C s
242 3.445302 9 O s 213 2.751380 8 C s
10 -2.380836 1 C s 246 -1.858468 9 O s
69 -1.587856 3 C px 155 -1.340619 6 C s
171 -1.266774 6 C dxz 256 -1.193214 9 O dxx
Vector 266 Occ=0.000000D+00 E= 3.547659D+00
MO Center= 4.3D-02, 7.4D-01, 7.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.148280 4 C s 213 -3.011726 8 C s
159 2.488234 6 C s 350 2.461784 16 H s
39 -2.235090 2 O s 215 -2.211987 8 C py
217 -2.179724 8 C s 127 2.117056 5 C px
99 -2.103688 4 C py 186 1.836873 7 C py
Vector 267 Occ=0.000000D+00 E= 3.552424D+00
MO Center= 1.8D-02, 2.1D-01, 2.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.945195 7 C s 213 -1.719260 8 C s
242 -1.656935 9 O s 214 -1.375959 8 C px
186 0.883587 7 C py 156 0.813097 6 C px
69 0.770076 3 C px 159 0.762761 6 C s
70 -0.725612 3 C py 274 -0.697848 10 S s
Vector 268 Occ=0.000000D+00 E= 3.568960D+00
MO Center= -4.6D-01, 7.5D-01, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.931586 7 C s 97 4.546027 4 C s
213 3.662602 8 C s 155 3.542783 6 C s
68 -3.419939 3 C s 242 3.349824 9 O s
214 2.685849 8 C px 186 -2.336421 7 C py
126 -2.030606 5 C s 69 -1.712117 3 C px
Vector 269 Occ=0.000000D+00 E= 3.571280D+00
MO Center= -1.7D-01, 1.5D-01, -7.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.837047 7 C s 242 -6.495548 9 O s
213 -5.985333 8 C s 97 -5.647385 4 C s
214 -5.377750 8 C px 186 5.309234 7 C py
155 -4.992428 6 C s 68 3.601965 3 C s
216 -3.583539 8 C pz 159 -2.807875 6 C s
Vector 270 Occ=0.000000D+00 E= 3.579121D+00
MO Center= -2.3D-01, 2.9D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.790189 4 C s 71 -0.988087 3 C pz
72 0.897104 3 C s 225 -0.898193 8 C dyz
80 0.880783 3 C dyz 231 0.876600 8 C dyz
184 -0.735987 7 C s 98 -0.719185 4 C px
10 -0.671045 1 C s 202 -0.640463 7 C dyz
Vector 271 Occ=0.000000D+00 E= 3.622310D+00
MO Center= 1.8D-01, 2.1D-03, 1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.252343 5 C s 97 -4.350171 4 C s
213 -3.546728 8 C s 39 3.446285 2 O s
155 -2.668663 6 C s 70 -2.331321 3 C py
214 -2.327271 8 C px 159 -2.248364 6 C s
242 -2.012827 9 O s 122 -1.893729 5 C s
Vector 272 Occ=0.000000D+00 E= 3.639499D+00
MO Center= -1.5D+00, 1.3D+00, -8.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.974310 8 C s 126 -8.299620 5 C s
39 -8.031621 2 O s 155 6.665988 6 C s
184 -6.518673 7 C s 68 -6.379328 3 C s
97 6.085282 4 C s 242 5.798216 9 O s
99 -4.590801 4 C py 70 4.393053 3 C py
Vector 273 Occ=0.000000D+00 E= 3.684299D+00
MO Center= -1.1D+00, 6.6D-01, -6.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.073169 8 C s 126 -5.027828 5 C s
39 4.443686 2 O s 155 4.076620 6 C s
68 -3.546617 3 C s 184 -3.158789 7 C s
159 2.889042 6 C s 350 -2.901315 16 H s
97 2.502580 4 C s 217 -2.496618 8 C s
Vector 274 Occ=0.000000D+00 E= 3.691805D+00
MO Center= -2.1D+00, 1.5D+00, -1.2D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.481180 8 C s 310 -3.393226 12 H s
9 2.627770 1 C pz 320 2.551339 13 H s
70 2.112255 3 C py 126 -1.905848 5 C s
13 1.887820 1 C pz 28 -1.874933 1 C dyz
7 -1.796414 1 C px 184 -1.647159 7 C s
Vector 275 Occ=0.000000D+00 E= 3.699479D+00
MO Center= -2.0D-01, 1.6D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.215236 6 C s 70 -4.737094 3 C py
39 3.908455 2 O s 217 -3.569129 8 C s
74 -3.304476 3 C py 43 3.254932 2 O s
157 2.901433 6 C py 242 -2.612740 9 O s
102 -2.464804 4 C px 99 2.443385 4 C py
Vector 276 Occ=0.000000D+00 E= 3.711889D+00
MO Center= 2.6D-01, 2.1D-01, 1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.108762 6 C s 126 1.064467 5 C s
39 0.933249 2 O s 97 -0.870898 4 C s
115 -0.858623 4 C dyz 232 -0.825006 8 C dzz
229 -0.791959 8 C dxz 310 0.790794 12 H s
129 -0.719786 5 C pz 140 -0.705154 5 C dxx
Vector 277 Occ=0.000000D+00 E= 3.719713D+00
MO Center= 1.5D-01, 1.5D-01, 1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.138121 8 C dxy 155 -0.952417 6 C s
68 0.939528 3 C s 138 0.846509 5 C dyz
225 0.822476 8 C dyz 70 0.785580 3 C py
231 -0.783611 8 C dyz 97 -0.773266 4 C s
144 -0.717201 5 C dyz 83 0.706048 3 C dxy
Vector 278 Occ=0.000000D+00 E= 3.740719D+00
MO Center= 5.1D-02, 3.8D-01, 7.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.100017 4 C s 68 14.451947 3 C s
126 10.851495 5 C s 155 -9.487861 6 C s
184 7.571202 7 C s 99 5.625849 4 C py
213 -5.601496 8 C s 69 5.102001 3 C px
214 -4.595555 8 C px 127 -4.183907 5 C px
Vector 279 Occ=0.000000D+00 E= 3.762262D+00
MO Center= 2.3D-01, 1.0D-01, 1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.422909 3 C s 97 -4.581274 4 C s
213 -3.529888 8 C s 126 2.885376 5 C s
155 -2.656299 6 C s 184 2.538286 7 C s
186 2.004026 7 C py 10 1.502134 1 C s
98 1.429087 4 C px 214 -1.411355 8 C px
Vector 280 Occ=0.000000D+00 E= 3.767010D+00
MO Center= -1.0D-01, 3.1D-01, -3.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.928548 3 C s 155 3.753555 6 C s
184 -3.590713 7 C s 68 2.895396 3 C s
217 -2.813949 8 C s 10 2.268715 1 C s
126 -1.940543 5 C s 160 -1.864258 6 C px
330 -1.846125 14 H s 188 -1.801580 7 C s
Vector 281 Occ=0.000000D+00 E= 3.775511D+00
MO Center= -3.4D-02, 4.0D-01, 2.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.314143 6 C s 126 7.061541 5 C s
157 -2.827569 6 C py 72 -2.602428 3 C s
159 -2.424270 6 C s 217 2.426239 8 C s
97 -2.366862 4 C s 184 2.271691 7 C s
128 -2.248691 5 C py 127 -2.191577 5 C px
Vector 282 Occ=0.000000D+00 E= 3.783010D+00
MO Center= -3.7D-02, 3.7D-01, 4.1D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -12.084852 6 C s 126 11.563182 5 C s
97 -7.036278 4 C s 184 7.036094 7 C s
68 6.832545 3 C s 213 -5.641922 8 C s
157 -4.183899 6 C py 99 4.134014 4 C py
72 -3.981920 3 C s 186 3.859004 7 C py
Vector 283 Occ=0.000000D+00 E= 3.825601D+00
MO Center= -9.0D-02, 5.5D-01, -1.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.503026 8 C s 68 -5.218942 3 C s
184 -4.909053 7 C s 340 -4.201582 15 H s
217 -3.967533 8 C s 330 3.915192 14 H s
39 -3.519050 2 O s 155 3.125884 6 C s
10 2.883787 1 C s 70 2.806135 3 C py
Vector 284 Occ=0.000000D+00 E= 3.851174D+00
MO Center= -1.3D+00, 9.5D-01, -7.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.900722 2 O s 72 5.708728 3 C s
155 -5.448962 6 C s 68 5.376342 3 C s
184 5.330488 7 C s 213 -5.345399 8 C s
126 5.302354 5 C s 97 -4.637551 4 C s
70 -4.186860 3 C py 242 -4.083905 9 O s
Vector 285 Occ=0.000000D+00 E= 3.860965D+00
MO Center= -1.5D-01, 3.0D-01, -4.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.937173 3 C s 213 -5.955470 8 C s
155 -5.188264 6 C s 126 5.157607 5 C s
184 4.961619 7 C s 97 -4.308904 4 C s
72 3.713063 3 C s 39 3.218626 2 O s
214 -2.953749 8 C px 70 -2.736090 3 C py
Vector 286 Occ=0.000000D+00 E= 3.894214D+00
MO Center= 1.3D-01, -3.1D-01, 3.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.791605 8 C s 126 -5.496790 5 C s
68 -5.268605 3 C s 70 4.910968 3 C py
97 4.763264 4 C s 155 4.644705 6 C s
217 3.988598 8 C s 184 -3.939571 7 C s
274 -3.321261 10 S s 39 -3.267564 2 O s
Vector 287 Occ=0.000000D+00 E= 3.901536D+00
MO Center= 1.3D+00, -2.2D+00, 1.6D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.763893 8 C s 159 6.433718 6 C s
217 -4.816024 8 C s 184 4.738076 7 C s
68 4.378483 3 C s 97 -4.109743 4 C s
155 -3.478396 6 C s 126 3.306894 5 C s
101 -2.839596 4 C s 74 -2.438128 3 C py
Vector 288 Occ=0.000000D+00 E= 3.918115D+00
MO Center= 3.7D-01, -1.6D-01, 4.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -2.489510 10 S s 126 2.424309 5 C s
160 1.769986 6 C px 157 -1.727495 6 C py
159 1.656778 6 C s 274 -1.596673 10 S s
161 -1.552868 6 C py 266 -1.390763 10 S s
231 -1.278757 8 C dyz 144 1.120052 5 C dyz
Vector 289 Occ=0.000000D+00 E= 3.927793D+00
MO Center= 3.7D-01, -4.9D-01, 4.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.733841 10 S s 68 3.013667 3 C s
266 2.421986 10 S s 184 1.951034 7 C s
159 -1.908322 6 C s 213 -1.739198 8 C s
14 -1.557570 1 C s 160 -1.500442 6 C px
157 1.465211 6 C py 228 1.385191 8 C dxy
Vector 290 Occ=0.000000D+00 E= 3.954128D+00
MO Center= 5.5D-01, -3.7D-01, 4.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.904078 8 C s 217 3.597124 8 C s
184 -3.504734 7 C s 14 -2.699820 1 C s
155 2.653104 6 C s 122 2.560379 5 C s
143 2.487727 5 C dyy 98 -2.364297 4 C px
274 -2.299854 10 S s 156 -2.281807 6 C px
Vector 291 Occ=0.000000D+00 E= 3.966711D+00
MO Center= -2.6D+00, 1.8D+00, -1.5D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.258904 8 C s 159 -0.999444 6 C s
161 -0.776544 6 C py 199 -0.757287 7 C dxy
274 -0.729695 10 S s 185 -0.689761 7 C px
160 0.677777 6 C px 305 -0.642175 11 H pz
103 -0.634894 4 C py 188 0.606050 7 C s
Vector 292 Occ=0.000000D+00 E= 3.977834D+00
MO Center= -2.2D-01, 3.8D-01, 1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.873616 3 C s 213 -9.000622 8 C s
155 -6.857197 6 C s 184 6.800362 7 C s
97 -6.731166 4 C s 126 6.123490 5 C s
70 -4.644267 3 C py 214 -4.324589 8 C px
242 -3.817226 9 O s 186 3.668918 7 C py
Vector 293 Occ=0.000000D+00 E= 3.989933D+00
MO Center= -4.6D-01, -2.0D-01, -1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 3.833717 8 C py 126 3.273827 5 C s
10 3.114521 1 C s 184 3.073138 7 C s
70 2.920754 3 C py 155 -2.765336 6 C s
97 -2.101242 4 C s 14 2.016288 1 C s
185 -2.005942 7 C px 39 -1.790212 2 O s
Vector 294 Occ=0.000000D+00 E= 4.027726D+00
MO Center= 9.3D-02, -4.5D-01, 4.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.450110 5 C s 155 -3.664195 6 C s
242 3.083177 9 O s 97 -2.922896 4 C s
127 -2.149011 5 C px 266 2.055668 10 S s
170 1.978167 6 C dxy 172 1.804071 6 C dyy
267 1.800457 10 S s 199 1.771197 7 C dxy
Vector 295 Occ=0.000000D+00 E= 4.088070D+00
MO Center= -2.7D+00, 1.5D+00, -1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.083674 10 S s 217 -0.974917 8 C s
160 -0.801208 6 C px 323 0.774751 13 H px
161 0.653973 6 C py 326 -0.654231 13 H px
318 0.637533 12 H pz 315 -0.600855 12 H pz
68 -0.597607 3 C s 267 0.599102 10 S s
Vector 296 Occ=0.000000D+00 E= 4.101017D+00
MO Center= -4.7D-01, 7.9D-01, -2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.294767 3 C s 155 6.002362 6 C s
68 -5.418376 3 C s 213 5.365204 8 C s
217 -4.888380 8 C s 184 -4.699555 7 C s
101 3.646747 4 C s 126 -3.657954 5 C s
188 -3.459095 7 C s 97 3.413791 4 C s
Vector 297 Occ=0.000000D+00 E= 4.121802D+00
MO Center= 6.0D-01, 9.9D-01, 4.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -9.239925 8 C s 68 9.035357 3 C s
155 -8.623286 6 C s 184 7.530390 7 C s
126 6.610071 5 C s 97 -5.899579 4 C s
70 -3.893247 3 C py 72 3.309680 3 C s
215 -3.170410 8 C py 83 -3.047289 3 C dxy
Vector 298 Occ=0.000000D+00 E= 4.126037D+00
MO Center= 4.0D-01, 8.7D-01, 3.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.892984 3 C s 155 -8.734965 6 C s
213 -8.588363 8 C s 184 7.591100 7 C s
126 6.488683 5 C s 97 -5.963032 4 C s
70 -3.491341 3 C py 83 -2.918829 3 C dxy
215 -2.919056 8 C py 99 2.725722 4 C py
Vector 299 Occ=0.000000D+00 E= 4.161988D+00
MO Center= 6.4D-01, -6.9D-01, 3.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.763265 3 C s 213 -4.535345 8 C s
155 -4.441728 6 C s 184 3.760936 7 C s
126 3.316163 5 C s 97 -2.832388 4 C s
70 -1.995529 3 C py 99 1.523549 4 C py
186 1.519757 7 C py 214 -1.521869 8 C px
Vector 300 Occ=0.000000D+00 E= 4.172744D+00
MO Center= 7.8D-01, 2.3D-01, 5.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.992514 6 C px 274 -0.768749 10 S s
267 -0.724373 10 S s 217 0.650091 8 C s
266 -0.635241 10 S s 355 0.620156 16 H pz
335 -0.581649 14 H pz 72 -0.576610 3 C s
338 0.549786 14 H pz 75 0.539532 3 C pz
Vector 301 Occ=0.000000D+00 E= 4.192450D+00
MO Center= -8.2D-01, 9.9D-01, -4.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.371632 3 C s 155 -3.368492 6 C s
97 -3.026928 4 C s 64 -2.618315 3 C s
126 2.380026 5 C s 151 2.258614 6 C s
274 -2.182749 10 S s 180 -2.117611 7 C s
72 2.077735 3 C s 184 2.025170 7 C s
Vector 302 Occ=0.000000D+00 E= 4.226320D+00
MO Center= -4.0D-01, 5.6D-01, -2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.091641 4 C s 184 -8.942747 7 C s
155 7.018075 6 C s 126 -6.171960 5 C s
68 -5.324060 3 C s 213 5.060179 8 C s
114 -4.293183 4 C dyy 330 4.215473 14 H s
93 -3.434775 4 C s 340 -3.021142 15 H s
Vector 303 Occ=0.000000D+00 E= 4.243740D+00
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.013011 4 C s 126 -1.923856 5 C s
68 -1.833666 3 C s 184 -1.611672 7 C s
340 -1.561962 15 H s 10 -1.534918 1 C s
155 1.410802 6 C s 114 -1.231212 4 C dyy
159 1.206207 6 C s 213 1.202215 8 C s
Vector 304 Occ=0.000000D+00 E= 4.261517D+00
MO Center= -3.2D-01, 1.6D-01, -1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.360291 5 C s 97 -6.268539 4 C s
155 -5.912617 6 C s 184 4.674912 7 C s
159 4.418418 6 C s 213 -3.559793 8 C s
217 -2.760869 8 C s 68 2.627491 3 C s
122 -2.626406 5 C s 170 2.168381 6 C dxy
Vector 305 Occ=0.000000D+00 E= 4.275471D+00
MO Center= -5.9D-01, 5.6D-01, -2.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.023000 5 C s 97 -4.821457 4 C s
155 -3.637623 6 C s 340 3.457359 15 H s
122 -3.431272 5 C s 68 3.322452 3 C s
350 -3.233269 16 H s 201 2.790392 7 C dyy
213 -2.624144 8 C s 140 -2.570096 5 C dxx
Vector 306 Occ=0.000000D+00 E= 4.289750D+00
MO Center= 5.6D-02, -6.2D-02, 1.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.843906 6 C s 217 -4.282034 8 C s
242 -2.995642 9 O s 267 -2.848325 10 S s
184 2.779273 7 C s 266 -2.738373 10 S s
72 2.626983 3 C s 74 -2.472590 3 C py
155 -2.457260 6 C s 39 2.246938 2 O s
Vector 307 Occ=0.000000D+00 E= 4.305546D+00
MO Center= -1.3D+00, 7.5D-01, -7.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.736215 8 C s 159 -4.677742 6 C s
97 4.424455 4 C s 126 -4.134598 5 C s
72 -3.374413 3 C s 350 2.532140 16 H s
330 2.483422 14 H s 114 -2.446058 4 C dyy
188 2.450926 7 C s 39 -2.395604 2 O s
Vector 308 Occ=0.000000D+00 E= 4.322607D+00
MO Center= 1.1D+00, -1.9D-01, 9.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.548299 7 C s 97 -4.849810 4 C s
68 3.832958 3 C s 213 -3.387590 8 C s
266 3.111025 10 S s 267 3.072182 10 S s
161 2.527475 6 C py 159 2.471290 6 C s
340 -2.277496 15 H s 128 2.215280 5 C py
Vector 309 Occ=0.000000D+00 E= 4.359304D+00
MO Center= 4.5D-01, -6.1D-02, 3.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.213978 6 C s 126 7.729021 5 C s
184 6.507699 7 C s 97 -5.706665 4 C s
213 -5.273515 8 C s 180 -4.809065 7 C s
93 4.697752 4 C s 122 -4.678531 5 C s
72 4.586416 3 C s 151 4.586186 6 C s
Vector 310 Occ=0.000000D+00 E= 4.395874D+00
MO Center= -3.0D-01, -3.7D-02, -1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.517843 6 C s 217 4.241516 8 C s
159 -3.926606 6 C s 39 3.772325 2 O s
70 -2.934324 3 C py 213 -2.855337 8 C s
184 -2.504777 7 C s 72 -2.372945 3 C s
185 -2.248471 7 C px 340 -2.247334 15 H s
Vector 311 Occ=0.000000D+00 E= 4.428606D+00
MO Center= -1.8D+00, 1.0D+00, -9.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.398193 1 C s 155 3.917289 6 C s
72 3.451456 3 C s 39 -3.087689 2 O s
43 -3.084752 2 O s 14 2.646255 1 C s
126 -2.385384 5 C s 215 2.355769 8 C py
101 2.098042 4 C s 130 -1.892635 5 C s
Vector 312 Occ=0.000000D+00 E= 4.467985D+00
MO Center= 2.2D-01, 1.2D-01, 2.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.323518 4 C s 217 -5.833737 8 C s
72 5.735626 3 C s 68 -5.698844 3 C s
155 -3.423063 6 C s 93 -3.353898 4 C s
201 3.091673 7 C dyy 340 -3.084728 15 H s
188 -3.064844 7 C s 350 -2.889678 16 H s
Vector 313 Occ=0.000000D+00 E= 4.490682D+00
MO Center= 7.9D-01, 1.2D+00, 5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -5.745588 5 C py 98 5.704544 4 C px
184 -5.135618 7 C s 70 4.865764 3 C py
72 -3.860654 3 C s 100 3.643626 4 C pz
157 -3.572081 6 C py 156 -3.552598 6 C px
185 -3.128366 7 C px 215 2.908012 8 C py
Vector 314 Occ=0.000000D+00 E= 4.553584D+00
MO Center= -6.6D-02, -4.8D-01, -6.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.626634 8 C s 340 -5.112821 15 H s
142 4.496919 5 C dxz 72 4.288488 3 C s
159 -4.163097 6 C s 114 -3.865560 4 C dyy
330 3.865164 14 H s 141 3.384614 5 C dxy
101 3.288860 4 C s 185 3.205437 7 C px
Vector 315 Occ=0.000000D+00 E= 4.586229D+00
MO Center= 3.3D-01, -1.4D-02, 2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 4.410564 14 H s 114 -3.833269 4 C dyy
155 3.848941 6 C s 72 -3.481687 3 C s
170 -3.187427 6 C dxy 215 3.128020 8 C py
340 -3.121775 15 H s 69 2.862332 3 C px
185 -2.842696 7 C px 83 -2.770752 3 C dxy
Vector 316 Occ=0.000000D+00 E= 4.647135D+00
MO Center= -1.4D+00, 1.1D+00, -8.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.301258 8 C s 83 3.851019 3 C dxy
70 3.812193 3 C py 10 3.688388 1 C s
228 3.053661 8 C dxy 215 2.969232 8 C py
230 -2.963594 8 C dyy 72 2.624272 3 C s
170 -2.489441 6 C dxy 86 2.449323 3 C dyz
Vector 317 Occ=0.000000D+00 E= 4.725600D+00
MO Center= -7.0D-01, 1.0D+00, -3.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.514018 3 C s 83 -4.855777 3 C dxy
230 4.748154 8 C dyy 93 4.423149 4 C s
122 -4.048213 5 C s 98 3.883489 4 C px
209 3.870755 8 C s 97 -3.809651 4 C s
64 -3.620471 3 C s 128 -3.624470 5 C py
Vector 318 Occ=0.000000D+00 E= 4.879935D+00
MO Center= 4.2D-01, 5.7D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.275393 3 C s 217 -5.915414 8 C s
97 4.735746 4 C s 159 3.498841 6 C s
188 -3.316637 7 C s 184 -3.183415 7 C s
350 2.951457 16 H s 83 2.739096 3 C dxy
160 -2.396935 6 C px 330 -2.379330 14 H s
Vector 319 Occ=0.000000D+00 E= 4.930891D+00
MO Center= 2.9D-01, 6.3D-02, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.518315 15 H s 68 3.598596 3 C s
142 -3.454504 5 C dxz 141 -3.088217 5 C dxy
330 -2.777513 14 H s 114 2.483111 4 C dyy
126 -2.335588 5 C s 43 -2.300926 2 O s
213 2.155433 8 C s 155 -2.127157 6 C s
Vector 320 Occ=0.000000D+00 E= 5.131321D+00
MO Center= 4.1D-01, 9.6D-03, 2.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.714334 6 C s 217 -3.478088 8 C s
74 -2.555473 3 C py 161 2.331906 6 C py
68 2.289955 3 C s 103 2.299787 4 C py
201 2.258239 7 C dyy 274 2.205879 10 S s
170 2.075175 6 C dxy 184 2.000274 7 C s
Vector 321 Occ=0.000000D+00 E= 5.173197D+00
MO Center= -2.6D+00, 1.6D+00, -1.5D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.183663 1 C pz 22 -1.102111 1 C dyz
72 -1.095174 3 C s 310 -0.822499 12 H s
325 0.728005 13 H pz 320 0.705669 13 H s
217 0.654076 8 C s 7 -0.627085 1 C px
19 0.622709 1 C dxy 313 -0.580784 12 H px
Vector 322 Occ=0.000000D+00 E= 5.207657D+00
MO Center= -1.5D+00, 2.0D+00, -9.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.411705 3 C s 38 1.267976 2 O pz
42 -1.016031 2 O pz 34 -0.990381 2 O pz
217 -0.979383 8 C s 75 -0.713005 3 C pz
188 -0.706271 7 C s 36 -0.702275 2 O px
160 -0.668705 6 C px 46 0.659556 2 O pz
Vector 323 Occ=0.000000D+00 E= 5.229748D+00
MO Center= -2.4D+00, 2.1D+00, -1.4D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.714561 3 C py 39 -1.603459 2 O s
8 -1.505238 1 C py 213 1.415260 8 C s
300 1.158681 11 H s 68 -1.138448 3 C s
215 1.128556 8 C py 16 1.008299 1 C py
304 -0.884483 11 H py 19 0.843756 1 C dxy
Vector 324 Occ=0.000000D+00 E= 5.235340D+00
MO Center= 3.7D-01, -3.5D-01, 2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.889050 3 C s 217 -2.614919 8 C s
188 -1.817930 7 C s 219 -1.442951 8 C py
182 -1.434527 7 C py 101 1.402549 4 C s
131 1.300658 5 C px 94 -1.204074 4 C px
211 -1.207734 8 C py 112 1.140177 4 C dxy
Vector 325 Occ=0.000000D+00 E= 5.302010D+00
MO Center= -1.4D-01, 6.5D-01, -3.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.201621 3 C s 217 -2.971139 8 C s
114 2.850808 4 C dyy 142 -2.244124 5 C dxz
340 2.229480 15 H s 330 -2.083106 14 H s
140 -2.051036 5 C dxx 83 1.963537 3 C dxy
188 -1.880056 7 C s 93 1.608919 4 C s
Vector 326 Occ=0.000000D+00 E= 5.307503D+00
MO Center= -1.2D+00, -1.5D-02, -7.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.364601 3 C s 217 -2.061330 8 C s
114 1.922284 4 C dyy 142 -1.578292 5 C dxz
83 1.566054 3 C dxy 340 1.482120 15 H s
330 -1.417592 14 H s 213 1.392487 8 C s
184 -1.323134 7 C s 140 -1.301377 5 C dxx
Vector 327 Occ=0.000000D+00 E= 5.362298D+00
MO Center= 3.3D-01, 6.4D-03, 2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.001605 3 C s 217 -3.358550 8 C s
124 2.597432 5 C py 112 2.063949 4 C dxy
188 -2.020269 7 C s 153 1.880423 6 C py
94 -1.801952 4 C px 97 -1.751158 4 C s
101 1.733162 4 C s 181 1.738693 7 C px
Vector 328 Occ=0.000000D+00 E= 5.627630D+00
MO Center= -1.6D+00, 1.6D-02, -1.0D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.226093 3 C py 72 3.458791 3 C s
215 3.250198 8 C py 217 -2.988986 8 C s
10 2.856897 1 C s 43 -2.281087 2 O s
159 2.083563 6 C s 99 -1.910307 4 C py
228 1.871601 8 C dxy 185 -1.845516 7 C px
Vector 329 Occ=0.000000D+00 E= 5.717947D+00
MO Center= -1.4D+00, 1.4D+00, -8.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.385062 4 C s 215 -3.458440 8 C py
69 -3.270481 3 C px 126 -3.010830 5 C s
184 -2.609393 7 C s 185 2.212259 7 C px
71 -2.154427 3 C pz 155 2.046151 6 C s
213 1.886546 8 C s 98 -1.834718 4 C px
Vector 330 Occ=0.000000D+00 E= 6.085064D+00
MO Center= -1.2D+00, 1.8D+00, -7.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.889250 8 C s 97 3.403197 4 C s
83 2.747395 3 C dxy 70 2.716829 3 C py
184 -2.716058 7 C s 68 -2.547885 3 C s
214 2.314296 8 C px 126 -1.953321 5 C s
159 1.826535 6 C s 86 1.749391 3 C dyz
Vector 331 Occ=0.000000D+00 E= 6.486171D+00
MO Center= -1.6D+00, -4.5D-01, -1.0D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.649810 4 C s 68 4.525795 3 C s
184 4.278946 7 C s 72 -3.825608 3 C s
155 -3.655404 6 C s 217 3.316067 8 C s
126 3.294057 5 C s 213 -3.286315 8 C s
229 -3.006856 8 C dxz 83 -2.949882 3 C dxy
Vector 332 Occ=0.000000D+00 E= 7.049513D+00
MO Center= -1.9D+00, -5.7D-01, -1.2D+00, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 1.563510 9 O dyz 251 -0.919367 9 O dxy
260 -0.823489 9 O dyz 257 0.475584 9 O dxy
159 0.448291 6 C s 231 0.441702 8 C dyz
10 0.421379 1 C s 217 -0.352093 8 C s
252 -0.348982 9 O dxz 14 0.326766 1 C s
Vector 333 Occ=0.000000D+00 E= 7.120931D+00
MO Center= -1.4D+00, 1.8D+00, -9.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.592880 2 O dyz 57 -1.038416 2 O dyz
48 -0.984917 2 O dxy 72 0.716858 3 C s
54 0.620441 2 O dxy 213 -0.604888 8 C s
28 0.564935 1 C dyz 217 -0.474628 8 C s
70 -0.446643 3 C py 39 0.406618 2 O s
Vector 334 Occ=0.000000D+00 E= 7.192851D+00
MO Center= -1.9D+00, -6.0D-01, -1.2D+00, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.872095 1 C s 230 1.740371 8 C dyy
83 -1.701034 3 C dxy 228 -1.340250 8 C dxy
64 -1.109605 3 C s 97 -1.101705 4 C s
43 -1.052814 2 O s 198 -1.042311 7 C dxx
68 1.026682 3 C s 86 -1.024190 3 C dyz
Vector 335 Occ=0.000000D+00 E= 7.199648D+00
MO Center= -1.4D+00, 1.8D+00, -9.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.963351 2 O dxz 47 -0.814478 2 O dxx
52 0.797392 2 O dzz 55 -0.671041 2 O dxz
86 0.584638 3 C dyz 58 -0.579632 2 O dzz
53 0.570438 2 O dxx 254 0.422700 9 O dyz
70 -0.414468 3 C py 26 -0.376822 1 C dxz
Vector 336 Occ=0.000000D+00 E= 7.285633D+00
MO Center= -1.8D+00, -1.5D-01, -1.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -0.800987 9 O dzz 250 0.776041 9 O dxx
252 -0.704126 9 O dxz 261 0.592649 9 O dzz
256 -0.559108 9 O dxx 258 0.508661 9 O dxz
51 -0.498190 2 O dyz 254 -0.452057 9 O dyz
227 -0.448500 8 C dxx 86 0.419490 3 C dyz
Vector 337 Occ=0.000000D+00 E= 7.319196D+00
MO Center= -1.4D+00, 2.0D+00, -8.6D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.402269 2 O s 97 -2.527238 4 C s
41 -1.748919 2 O py 93 1.606362 4 C s
84 -1.561082 3 C dxz 82 -1.461195 3 C dxx
64 -1.315217 3 C s 114 1.209980 4 C dyy
69 1.192280 3 C px 126 1.184719 5 C s
Vector 338 Occ=0.000000D+00 E= 7.516345D+00
MO Center= -1.9D+00, -3.8D-01, -1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.203461 3 C s 228 2.068709 8 C dxy
215 -1.478258 8 C py 231 1.367922 8 C dyz
10 -1.055332 1 C s 251 -1.028000 9 O dxy
83 0.975269 3 C dxy 257 0.961752 9 O dxy
69 -0.932424 3 C px 244 0.898650 9 O py
Vector 339 Occ=0.000000D+00 E= 7.622082D+00
MO Center= -1.8D+00, 1.7D-01, -1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.713490 9 O s 184 -4.189616 7 C s
68 -3.202476 3 C s 214 3.125970 8 C px
155 2.195049 6 C s 97 2.084078 4 C s
213 2.063319 8 C s 227 -2.044492 8 C dxx
216 2.022438 8 C pz 180 1.958394 7 C s
Vector 340 Occ=0.000000D+00 E= 7.699774D+00
MO Center= -1.5D+00, 1.6D+00, -9.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.117430 9 O s 39 -2.817753 2 O s
85 2.247714 3 C dyy 209 -2.158523 8 C s
68 -2.145072 3 C s 184 -2.097533 7 C s
213 2.103188 8 C s 97 1.996336 4 C s
230 -1.847418 8 C dyy 214 1.675102 8 C px
Vector 341 Occ=0.000000D+00 E= 7.746637D+00
MO Center= -1.5D+00, 1.6D+00, -9.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -4.990530 9 O s 213 -4.952478 8 C s
68 4.881919 3 C s 184 4.127006 7 C s
39 3.763323 2 O s 70 -3.757060 3 C py
214 -3.441103 8 C px 97 -3.339916 4 C s
64 -2.470780 3 C s 155 -2.427645 6 C s
Vector 342 Occ=0.000000D+00 E= 8.763650D+00
MO Center= 8.2D-01, -4.4D-03, 5.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.043073 6 C s 122 3.958281 5 C s
93 2.942973 4 C s 155 2.879353 6 C s
126 2.831962 5 C s 180 2.827622 7 C s
68 2.427785 3 C s 184 2.004689 7 C s
163 -1.865831 6 C dxx 168 -1.872072 6 C dzz
Vector 343 Occ=0.000000D+00 E= 8.879849D+00
MO Center= 2.1D-01, 4.2D-01, 1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.321662 3 C s 93 4.335139 4 C s
180 -3.367420 7 C s 155 -3.031377 6 C s
64 2.919556 3 C s 72 2.742942 3 C s
151 -2.742690 6 C s 97 2.323998 4 C s
108 -1.874380 4 C dyy 110 -1.866724 4 C dzz
Vector 344 Occ=0.000000D+00 E= 8.924574D+00
MO Center= -3.1D-01, -2.4D-02, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 4.796161 8 C s 68 3.782865 3 C s
213 3.332482 8 C s 64 2.851238 3 C s
122 -2.802391 5 C s 180 2.581496 7 C s
184 2.309545 7 C s 221 -2.171209 8 C dxx
224 -2.164468 8 C dyy 226 -2.167235 8 C dzz
Vector 345 Occ=0.000000D+00 E= 8.972853D+00
MO Center= -2.5D+00, 1.9D+00, -1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.364446 1 C s 6 5.341211 1 C s
27 -3.241434 1 C dyy 18 -3.165113 1 C dxx
21 -3.144931 1 C dyy 23 -3.155925 1 C dzz
29 -3.116760 1 C dzz 24 -3.055572 1 C dxx
43 -2.110198 2 O s 14 1.941124 1 C s
Vector 346 Occ=0.000000D+00 E= 9.075966D+00
MO Center= 1.2D-01, 1.8D-01, 9.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.731807 8 C s 126 5.086325 5 C s
68 -4.499314 3 C s 122 3.323777 5 C s
209 3.088625 8 C s 155 -2.663766 6 C s
10 -2.250683 1 C s 151 -2.139018 6 C s
184 -2.110169 7 C s 227 -2.011465 8 C dxx
Vector 347 Occ=0.000000D+00 E= 9.114825D+00
MO Center= 2.3D-01, 1.1D-01, 1.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.450059 6 C s 97 5.377492 4 C s
184 5.386927 7 C s 68 -4.642613 3 C s
155 -4.204818 6 C s 217 -3.457785 8 C s
180 3.195197 7 C s 93 2.900499 4 C s
151 -2.534226 6 C s 64 -2.399414 3 C s
Vector 348 Occ=0.000000D+00 E= 9.214887D+00
MO Center= 3.4D-01, 2.0D-01, 2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.443018 4 C s 126 7.206299 5 C s
213 -7.098327 8 C s 68 6.902953 3 C s
155 -6.695975 6 C s 184 6.614050 7 C s
159 2.557524 6 C s 122 2.257316 5 C s
93 -2.113206 4 C s 217 -1.978698 8 C s
Vector 349 Occ=0.000000D+00 E= 1.249281D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 5.259451 10 S s 267 4.534905 10 S s
264 -3.194055 10 S s 160 -3.066351 6 C px
274 2.976519 10 S s 161 2.647505 6 C py
287 -2.522102 10 S dxx 290 -2.519780 10 S dyy
292 -2.520275 10 S dzz 217 -2.463563 8 C s
Vector 350 Occ=0.000000D+00 E= 1.750533D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.383710 7 C s 273 -1.282991 10 S pz
270 1.123718 10 S pz 72 1.091593 3 C s
280 0.915268 10 S pz 217 -0.874217 8 C s
157 0.863151 6 C py 156 0.835861 6 C px
185 0.817696 7 C px 128 0.767887 5 C py
Vector 351 Occ=0.000000D+00 E= 1.761111D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.619238 5 C s 274 -1.325898 10 S s
217 1.195821 8 C s 271 1.049463 10 S px
160 1.018955 6 C px 97 -0.964076 4 C s
268 -0.912111 10 S px 272 0.896394 10 S py
72 -0.877717 3 C s 157 -0.865392 6 C py
Vector 352 Occ=0.000000D+00 E= 1.788748D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.530742 7 C s 155 -3.053547 6 C s
126 2.950181 5 C s 159 -2.878038 6 C s
213 -2.385028 8 C s 217 1.954680 8 C s
97 -1.838448 4 C s 156 1.834190 6 C px
157 -1.687661 6 C py 186 1.683946 7 C py
Vector 353 Occ=0.000000D+00 E= 1.799966D+01
MO Center= -1.5D+00, 1.4D+00, -9.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 6.524013 2 O s 39 6.303396 2 O s
238 3.792705 9 O s 242 3.453346 9 O s
50 -2.892015 2 O dyy 47 -2.858036 2 O dxx
52 -2.868533 2 O dzz 53 -2.539510 2 O dxx
58 -2.502570 2 O dzz 56 -2.426762 2 O dyy
Vector 354 Occ=0.000000D+00 E= 1.814269D+01
MO Center= -1.8D+00, 7.2D-03, -1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.662244 9 O s 238 6.329325 9 O s
213 4.872598 8 C s 39 -4.754937 2 O s
68 -4.456868 3 C s 184 -3.888954 7 C s
35 -3.633770 2 O s 214 3.080884 8 C px
97 3.056974 4 C s 72 -2.997978 3 C s
Vector 355 Occ=0.000000D+00 E= 3.489117D+01
MO Center= 4.1D-01, 1.0D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.320825 5 C s 126 3.212700 5 C s
180 3.176229 7 C s 213 3.124646 8 C s
68 3.100904 3 C s 184 2.930808 7 C s
93 2.733874 4 C s 10 2.639133 1 C s
97 2.520332 4 C s 151 2.253157 6 C s
Vector 356 Occ=0.000000D+00 E= 3.551049D+01
MO Center= -2.4D+00, 1.7D+00, -1.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.652717 1 C s 6 4.584411 1 C s
2 -4.364470 1 C s 27 -3.348137 1 C dyy
29 -3.234410 1 C dzz 24 -3.185317 1 C dxx
18 -2.670938 1 C dxx 21 -2.677586 1 C dyy
23 -2.679388 1 C dzz 1 2.444617 1 C s
Vector 357 Occ=0.000000D+00 E= 3.595566D+01
MO Center= 5.7D-01, -2.1D-01, 3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.811693 5 C s 184 -4.736513 7 C s
122 4.051003 5 C s 180 -4.005488 7 C s
118 -3.175730 5 C s 176 3.083092 7 C s
72 2.675659 3 C s 10 -2.519714 1 C s
201 2.421722 7 C dyy 140 -2.374058 5 C dxx
Vector 358 Occ=0.000000D+00 E= 3.601580D+01
MO Center= -2.0D-01, 5.4D-01, -9.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.952446 8 C s 97 -5.063066 4 C s
93 -3.972882 4 C s 209 3.696514 8 C s
184 -3.414179 7 C s 205 -3.258644 8 C s
89 3.112909 4 C s 126 3.021713 5 C s
114 2.589926 4 C dyy 227 -2.560426 8 C dxx
Vector 359 Occ=0.000000D+00 E= 3.625878D+01
MO Center= -1.2D-01, 6.6D-01, -5.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.548037 3 C s 159 -6.041844 6 C s
64 4.201686 3 C s 155 3.912887 6 C s
60 -3.831348 3 C s 97 -3.447020 4 C s
217 3.340005 8 C s 85 -3.310677 3 C dyy
74 3.058928 3 C py 82 -3.032057 3 C dxx
Vector 360 Occ=0.000000D+00 E= 3.632258D+01
MO Center= 5.8D-01, -2.4D-01, 3.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.170178 6 C s 151 4.949398 6 C s
72 -3.661328 3 C s 147 -3.645011 6 C s
217 3.630683 8 C s 159 -2.675904 6 C s
209 -2.670555 8 C s 172 -2.565227 6 C dyy
169 -2.492977 6 C dxx 93 -2.461738 4 C s
Vector 361 Occ=0.000000D+00 E= 3.666506D+01
MO Center= 7.0D-02, 1.8D-01, 5.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.215049 8 C s 97 4.390859 4 C s
184 -4.143216 7 C s 68 -4.106401 3 C s
126 -3.537342 5 C s 155 3.227885 6 C s
159 -3.232729 6 C s 93 2.994707 4 C s
209 2.842023 8 C s 180 -2.709288 7 C s
Vector 362 Occ=0.000000D+00 E= 6.775827D+01
MO Center= -1.8D+00, 1.9D-01, -1.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.574052 9 O s 238 4.221748 9 O s
39 3.664407 2 O s 234 -3.621455 9 O s
35 2.967143 2 O s 31 -2.451847 2 O s
233 2.253358 9 O s 213 2.221344 8 C s
261 -2.212635 9 O dzz 256 -2.200796 9 O dxx
Vector 363 Occ=0.000000D+00 E= 6.852749D+01
MO Center= -1.6D+00, 1.3D+00, -9.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.303395 2 O s 242 -5.631563 9 O s
213 -5.175971 8 C s 68 4.979757 3 C s
35 4.251646 2 O s 184 4.107150 7 C s
31 -3.676693 2 O s 70 -3.499118 3 C py
72 3.359539 3 C s 97 -3.279389 4 C s
Vector 364 Occ=0.000000D+00 E= 1.947623D+02
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 1.950479 10 S s 264 -1.742756 10 S s
262 -1.553833 10 S s 266 1.199184 10 S s
267 1.059571 10 S s 265 0.835838 10 S s
160 -0.744182 6 C px 274 0.731949 10 S s
161 0.642740 6 C py 287 -0.609263 10 S dxx
center of mass
--------------
x = 0.05368212 y = -0.04958187 z = 0.01352160
moments of inertia (a.u.)
------------------
1849.184751812777 899.187710315832 -929.328894109948
899.187710315832 2131.502933599073 508.902851915524
-929.328894109948 508.902851915524 2848.764308116337
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -41.000000 -41.000000 81.000000
1 1 0 0 0.421628 0.239817 0.239817 -0.058007
1 0 1 0 0.631272 0.357959 0.357959 -0.084646
1 0 0 1 0.589475 0.361765 0.361765 -0.134054
2 2 0 0 -65.884793 -454.577877 -454.577877 843.270961
2 1 1 0 1.999163 241.230268 241.230268 -480.461374
2 1 0 1 -6.934274 -254.393277 -254.393277 501.852280
2 0 2 0 -59.753309 -379.949840 -379.949840 700.146371
2 0 1 1 -0.894318 137.543837 137.543837 -275.981993
2 0 0 2 -57.837104 -184.777485 -184.777485 311.717867
Line search:
step= 1.00 grad=-1.8D-05 hess= 1.3D-05 energy= -819.791608 mode=accept
new step= 1.00 predicted energy= -819.791608
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.61035765 1.93971777 -1.51184415
2 O 8.0000 -1.36664169 2.15269520 -0.85204016
3 C 6.0000 -0.61619092 1.09369526 -0.35439608
4 C 6.0000 0.49362958 1.47482045 0.37516287
5 C 6.0000 1.39096917 0.54770507 0.92528602
6 C 6.0000 1.14019794 -0.80175147 0.69941454
7 C 6.0000 0.03393792 -1.21173542 -0.03145421
8 C 6.0000 -0.92712152 -0.30541737 -0.59117117
9 O 8.0000 -1.93951364 -0.70684638 -1.24676003
10 S 16.0000 2.34609135 -2.00574273 1.30878063
11 H 1.0000 -2.97989202 2.94439358 -1.73437616
12 H 1.0000 -3.32611726 1.41404613 -0.88375515
13 H 1.0000 -2.49357172 1.37058167 -2.43128178
14 H 1.0000 0.66004548 2.53632500 0.52018788
15 H 1.0000 2.23522826 0.87188542 1.51456837
16 H 1.0000 -0.13807483 -2.26132373 -0.23077586
17 H 1.0000 1.49308034 -2.81781344 1.95841872
Atomic Mass
-----------
C 12.000000
O 15.994910
S 31.972070
H 1.007825
Effective nuclear repulsion energy (a.u.) 566.7261852365
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0580065270 -0.0846460437 -0.1340544004
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 17
No. of electrons : 82
Alpha electrons : 41
Beta electrons : 41
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 368
number of shells: 156
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 17.0 434
S 1.00 88 21.0 590
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 844
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.12417E-07
Largest S eigenvalue : 9.15981E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.12D-07 1.84D-06 6.36D-06 9.16D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Time after variat. SCF: 1605.5
Time prior to 1st pass: 1605.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249494
Stack Space remaining (MW): 62.26 62256812
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -819.7916079479 -1.39D+03 1.19D-06 1.52D-08 1633.0
d= 0,ls=0.0,diis 2 -819.7916079450 2.90D-09 9.41D-07 4.14D-08 1659.9
Total DFT energy = -819.791607944999
One electron energy = -2261.652815722893
Coulomb energy = 958.908423051529
Exchange-Corr. energy = -83.773400510169
Nuclear repulsion energy = 566.726185236534
Numeric. integr. density = 81.999930709997
Total iterative time = 54.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-8.871723D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 0.654154 10 S s 262 0.410929 10 S s
Vector 2 Occ=2.000000D+00 E=-1.900384D+01
MO Center= -1.4D+00, 2.2D+00, -8.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552753 2 O s 31 0.463122 2 O s
39 0.044713 2 O s
Vector 3 Occ=2.000000D+00 E=-1.889076D+01
MO Center= -1.9D+00, -7.1D-01, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.552712 9 O s 234 0.463250 9 O s
242 0.047336 9 O s 213 0.026257 8 C s
Vector 4 Occ=2.000000D+00 E=-1.007844D+01
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565259 1 C s 2 0.453123 1 C s
10 0.079664 1 C s 6 0.027205 1 C s
Vector 5 Occ=2.000000D+00 E=-1.006689D+01
MO Center= -6.2D-01, 1.1D+00, -3.5D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564734 3 C s 60 0.452253 3 C s
68 0.063865 3 C s 64 0.031651 3 C s
Vector 6 Occ=2.000000D+00 E=-1.006259D+01
MO Center= -9.3D-01, -3.0D-01, -5.9D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.564740 8 C s 205 0.452468 8 C s
213 0.050511 8 C s 209 0.034525 8 C s
Vector 7 Occ=2.000000D+00 E=-1.005452D+01
MO Center= 1.1D+00, -8.0D-01, 7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565248 6 C s 147 0.452663 6 C s
155 0.051044 6 C s 159 -0.038183 6 C s
151 0.035952 6 C s 217 0.030214 8 C s
Vector 8 Occ=2.000000D+00 E=-1.002074D+01
MO Center= 5.0D-01, 1.5D+00, 3.8D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564163 4 C s 89 0.451913 4 C s
97 0.039823 4 C s 93 0.037426 4 C s
117 0.033503 5 C s 118 0.026933 5 C s
184 0.027005 7 C s
Vector 9 Occ=2.000000D+00 E=-1.001625D+01
MO Center= 1.4D+00, 5.5D-01, 9.2D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564166 5 C s 118 0.451959 5 C s
126 0.045158 5 C s 122 0.037442 5 C s
88 -0.033625 4 C s 89 -0.026829 4 C s
Vector 10 Occ=2.000000D+00 E=-1.000308D+01
MO Center= 3.4D-02, -1.2D+00, -3.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565146 7 C s 176 0.452774 7 C s
184 0.040473 7 C s 180 0.036978 7 C s
Vector 11 Occ=2.000000D+00 E=-7.803351D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 0.589677 10 S s 264 0.521145 10 S s
263 -0.320505 10 S s 262 -0.119587 10 S s
266 0.027896 10 S s
Vector 12 Occ=2.000000D+00 E=-5.766995D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.584082 10 S py 273 -0.392712 10 S pz
269 0.312074 10 S py 270 -0.209799 10 S pz
271 0.067490 10 S px 279 0.051070 10 S py
268 0.036005 10 S px 280 -0.034101 10 S pz
Vector 13 Occ=2.000000D+00 E=-5.763414D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.699057 10 S px 268 0.373646 10 S px
272 -0.101609 10 S py 278 0.060402 10 S px
269 -0.054350 10 S py 273 -0.031294 10 S pz
Vector 14 Occ=2.000000D+00 E=-5.757501D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.587461 10 S pz 272 0.385412 10 S py
270 0.314127 10 S pz 269 0.206106 10 S py
271 0.082280 10 S px 280 0.049106 10 S pz
268 0.044012 10 S px 279 0.032382 10 S py
Vector 15 Occ=2.000000D+00 E=-9.042844D-01
MO Center= -1.4D+00, 1.9D+00, -8.6D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.504026 2 O s 39 0.329852 2 O s
31 -0.169220 2 O s 64 0.124415 3 C s
6 0.112361 1 C s 30 -0.109561 2 O s
68 0.095859 3 C s 97 -0.067405 4 C s
37 -0.064730 2 O py 209 0.063996 8 C s
Vector 16 Occ=2.000000D+00 E=-8.092954D-01
MO Center= -1.6D+00, -5.2D-01, -1.0D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.457879 9 O s 242 0.363277 9 O s
209 0.202968 8 C s 213 0.162085 8 C s
234 -0.159159 9 O s 233 -0.103195 9 O s
68 -0.096792 3 C s 205 -0.096404 8 C s
180 0.084424 7 C s 39 -0.082958 2 O s
Vector 17 Occ=2.000000D+00 E=-6.962984D-01
MO Center= 7.3D-01, -1.6D-01, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.280563 6 C s 122 0.225830 5 C s
93 0.198406 4 C s 266 0.189916 10 S s
180 0.165567 7 C s 64 0.133776 3 C s
265 -0.105930 10 S s 242 -0.103513 9 O s
147 -0.101959 6 C s 238 -0.099051 9 O s
Vector 18 Occ=2.000000D+00 E=-6.328153D-01
MO Center= 5.7D-01, -1.1D-01, 4.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.365172 10 S s 93 -0.217899 4 C s
64 -0.208942 3 C s 265 -0.199001 10 S s
267 0.170159 10 S s 151 0.162047 6 C s
6 0.139476 1 C s 68 -0.126692 3 C s
264 -0.122639 10 S s 155 0.088599 6 C s
Vector 19 Occ=2.000000D+00 E=-5.787386D-01
MO Center= -3.5D-01, 4.4D-01, -1.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.338147 10 S s 6 -0.287794 1 C s
265 -0.181463 10 S s 267 0.160167 10 S s
122 -0.156321 5 C s 64 0.135911 3 C s
36 0.112733 2 O px 264 -0.111650 10 S s
2 0.103167 1 C s 10 -0.100908 1 C s
Vector 20 Occ=2.000000D+00 E=-5.654309D-01
MO Center= 2.9D-01, -2.2D-01, 1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.302019 7 C s 122 -0.224763 5 C s
209 0.191407 8 C s 93 -0.176525 4 C s
184 0.165985 7 C s 238 -0.139445 9 O s
242 -0.129824 9 O s 266 -0.128240 10 S s
176 -0.113985 7 C s 97 -0.106021 4 C s
Vector 21 Occ=2.000000D+00 E=-5.186962D-01
MO Center= -5.3D-01, 5.8D-01, -2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.266402 1 C s 266 0.231936 10 S s
64 0.175906 3 C s 151 -0.174106 6 C s
35 -0.172871 2 O s 122 -0.143052 5 C s
39 -0.131543 2 O s 93 0.124617 4 C s
265 -0.122412 10 S s 209 0.112140 8 C s
Vector 22 Occ=2.000000D+00 E=-4.491952D-01
MO Center= 1.0D-02, 3.4D-01, 2.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.223890 4 C s 180 0.196783 7 C s
64 -0.156416 3 C s 209 -0.146897 8 C s
211 -0.129888 8 C py 122 -0.111320 5 C s
66 0.106563 3 C py 97 0.105034 4 C s
330 0.103947 14 H s 124 0.090472 5 C py
Vector 23 Occ=2.000000D+00 E=-4.200653D-01
MO Center= -2.7D-01, 2.8D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.222399 6 C s 209 -0.200943 8 C s
266 -0.128838 10 S s 122 -0.125748 5 C s
64 0.120592 3 C s 6 0.115500 1 C s
181 0.113968 7 C px 238 0.106717 9 O s
36 0.103063 2 O px 213 -0.099442 8 C s
Vector 24 Occ=2.000000D+00 E=-3.692017D-01
MO Center= -4.0D-01, 8.5D-01, -2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.131500 2 O px 340 0.126629 15 H s
37 -0.125722 2 O py 122 0.107264 5 C s
41 -0.105758 2 O py 184 0.103780 7 C s
65 -0.100127 3 C px 40 0.097557 2 O px
151 -0.096847 6 C s 339 0.096662 15 H s
Vector 25 Occ=2.000000D+00 E=-3.385772D-01
MO Center= -4.8D-01, 6.5D-01, -2.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.123257 2 O py 8 0.118272 1 C py
181 -0.113403 7 C px 211 -0.113295 8 C py
124 -0.110472 5 C py 300 0.107696 11 H s
152 0.107022 6 C px 41 0.103328 2 O py
94 -0.102975 4 C px 159 0.098666 6 C s
Vector 26 Occ=2.000000D+00 E=-3.207714D-01
MO Center= 7.2D-01, -2.8D-01, 5.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 0.207100 10 S py 283 -0.147363 10 S pz
360 -0.142724 17 H s 153 -0.128911 6 C py
95 0.123250 4 C py 279 0.116190 10 S py
213 0.111941 8 C s 330 0.102476 14 H s
359 -0.095139 17 H s 122 -0.094364 5 C s
Vector 27 Occ=2.000000D+00 E=-3.171869D-01
MO Center= -2.1D+00, 1.7D+00, -1.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.223839 1 C pz 38 0.174672 2 O pz
5 0.157936 1 C pz 42 0.151150 2 O pz
320 -0.143996 13 H s 310 0.139552 12 H s
13 0.131277 1 C pz 36 -0.128836 2 O px
34 0.119442 2 O pz 319 -0.111380 13 H s
Vector 28 Occ=2.000000D+00 E=-2.857165D-01
MO Center= -9.4D-01, 8.9D-01, -5.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190860 1 C py 300 0.161805 11 H s
4 0.135779 1 C py 299 0.123639 11 H s
12 0.115433 1 C py 211 0.113400 8 C py
301 0.097489 11 H s 181 0.096045 7 C px
281 -0.093769 10 S px 266 -0.092504 10 S s
Vector 29 Occ=2.000000D+00 E=-2.771911D-01
MO Center= 7.4D-02, 2.0D-01, 5.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.179780 7 C py 95 0.165020 4 C py
64 -0.151275 3 C s 209 0.151054 8 C s
350 -0.138391 16 H s 330 0.134178 14 H s
178 0.126609 7 C py 186 0.122718 7 C py
242 -0.117489 9 O s 349 -0.116918 16 H s
Vector 30 Occ=2.000000D+00 E=-2.587230D-01
MO Center= 8.6D-01, -6.6D-02, 5.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.165638 10 S px 266 0.162866 10 S s
267 0.162159 10 S s 283 -0.145364 10 S pz
360 -0.134455 17 H s 94 0.132114 4 C px
125 -0.124566 5 C pz 95 -0.112380 4 C py
124 0.098831 5 C py 154 -0.094296 6 C pz
Vector 31 Occ=2.000000D+00 E=-2.448686D-01
MO Center= -2.4D-01, -5.1D-01, -1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.187386 9 O s 239 -0.158251 9 O px
238 0.156165 9 O s 210 0.150922 8 C px
182 0.138713 7 C py 123 0.121939 5 C px
241 -0.121151 9 O pz 243 -0.119208 9 O px
281 0.117107 10 S px 235 -0.112837 9 O px
Vector 32 Occ=2.000000D+00 E=-2.302021D-01
MO Center= -4.4D-01, 2.8D-01, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.149431 8 C pz 96 0.119677 4 C pz
9 -0.117318 1 C pz 67 0.116205 3 C pz
65 -0.102262 3 C px 208 0.098553 8 C pz
360 -0.097421 17 H s 38 0.087975 2 O pz
266 0.088125 10 S s 5 -0.084861 1 C pz
Vector 33 Occ=2.000000D+00 E=-2.104784D-01
MO Center= -3.9D-01, 4.7D-01, -2.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.272664 3 C s 217 -0.190901 8 C s
281 0.171608 10 S px 37 -0.154254 2 O py
153 0.145030 6 C py 41 -0.139212 2 O py
8 0.121803 1 C py 124 -0.120254 5 C py
242 0.120350 9 O s 188 -0.118220 7 C s
Vector 34 Occ=2.000000D+00 E=-2.019058D-01
MO Center= 4.1D-01, -7.2D-01, 1.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.250086 10 S px 159 -0.159089 6 C s
278 0.138896 10 S px 210 -0.135657 8 C px
282 -0.134988 10 S py 239 0.129109 9 O px
284 0.125409 10 S px 242 -0.116817 9 O s
217 0.116023 8 C s 154 -0.114373 6 C pz
Vector 35 Occ=2.000000D+00 E=-1.897884D-01
MO Center= -9.9D-01, 9.4D-01, -6.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.280284 3 C s 217 0.275664 8 C s
37 0.258890 2 O py 41 0.233404 2 O py
33 0.178897 2 O py 159 -0.160358 6 C s
39 0.154286 2 O s 188 0.154673 7 C s
211 0.132248 8 C py 66 -0.129056 3 C py
Vector 36 Occ=2.000000D+00 E=-1.776652D-01
MO Center= -1.0D+00, 7.6D-01, -6.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.244655 2 O pz 42 0.229979 2 O pz
34 0.168076 2 O pz 241 -0.127472 9 O pz
159 -0.124271 6 C s 245 -0.111732 9 O pz
320 0.109229 13 H s 36 -0.108626 2 O px
217 0.102105 8 C s 281 -0.102250 10 S px
Vector 37 Occ=2.000000D+00 E=-1.632612D-01
MO Center= 1.6D-01, -4.8D-01, 1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.176339 9 O pz 245 0.160735 9 O pz
159 -0.159374 6 C s 212 0.143055 8 C pz
283 -0.138477 10 S pz 125 -0.133243 5 C pz
239 -0.127199 9 O px 237 0.121211 9 O pz
154 -0.114147 6 C pz 243 -0.110315 9 O px
Vector 38 Occ=2.000000D+00 E=-1.216119D-01
MO Center= 1.5D+00, -9.4D-01, 9.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.508930 6 C s 283 0.381203 10 S pz
101 -0.275133 4 C s 132 0.263100 5 C py
282 0.255837 10 S py 286 0.247256 10 S pz
217 -0.230806 8 C s 280 0.188775 10 S pz
102 -0.187397 4 C px 285 0.180943 10 S py
Vector 39 Occ=2.000000D+00 E=-7.630202D-02
MO Center= 4.4D-01, -1.7D-01, 2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.353102 6 C s 217 -0.212785 8 C s
101 -0.206557 4 C s 102 -0.207157 4 C px
283 0.190851 10 S pz 132 0.188848 5 C py
96 0.163974 4 C pz 183 -0.162603 7 C pz
274 0.155044 10 S s 154 -0.151988 6 C pz
Vector 40 Occ=2.000000D+00 E=-6.107356D-02
MO Center= -1.6D+00, -5.2D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -0.437730 8 C s 72 0.434881 3 C s
240 -0.363503 9 O py 244 -0.363349 9 O py
159 0.330895 6 C s 188 -0.257535 7 C s
236 -0.254730 9 O py 219 -0.165049 8 C py
215 0.158782 8 C py 248 -0.116337 9 O py
Vector 41 Occ=2.000000D+00 E=-2.079108D-02
MO Center= -4.8D-01, 1.6D-02, -3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 0.247588 10 S s 241 -0.210226 9 O pz
245 -0.203979 9 O pz 160 -0.200094 6 C px
161 0.174548 6 C py 73 -0.171468 3 C px
125 -0.151859 5 C pz 129 -0.151203 5 C pz
187 0.149640 7 C pz 67 0.148203 3 C pz
Vector 42 Occ=0.000000D+00 E= 9.446067D-02
MO Center= 6.0D-01, -4.8D-01, 1.1D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.626278 6 C s 274 5.526580 10 S s
217 -4.955770 8 C s 14 3.881701 1 C s
74 -3.321363 3 C py 161 3.032822 6 C py
160 -2.859771 6 C px 342 -2.599962 15 H s
103 2.574012 4 C py 72 2.240971 3 C s
Vector 43 Occ=0.000000D+00 E= 9.734378D-02
MO Center= -1.8D+00, 1.4D+00, -6.1D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.406480 1 C s 302 -3.011688 11 H s
274 -2.588937 10 S s 72 -2.394844 3 C s
217 1.662300 8 C s 362 1.597591 17 H s
332 -1.353908 14 H s 103 1.303462 4 C py
188 1.229785 7 C s 219 1.027501 8 C py
Vector 44 Occ=0.000000D+00 E= 1.076735D-01
MO Center= 1.5D+00, 1.8D+00, 1.2D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.303806 3 C s 217 -6.435062 8 C s
159 5.850808 6 C s 342 -4.401476 15 H s
332 -3.745047 14 H s 103 3.353732 4 C py
131 3.284131 5 C px 188 -3.109786 7 C s
160 -2.656079 6 C px 74 -2.595645 3 C py
Vector 45 Occ=0.000000D+00 E= 1.230270D-01
MO Center= 2.3D+00, -2.2D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 3.184601 10 S s 342 -2.550008 15 H s
275 -1.698733 10 S px 131 1.654312 5 C px
188 -1.608698 7 C s 276 1.556008 10 S py
217 -1.458184 8 C s 352 1.381020 16 H s
132 1.371386 5 C py 133 1.270318 5 C pz
Vector 46 Occ=0.000000D+00 E= 1.282378D-01
MO Center= -9.5D-01, 1.7D+00, -3.6D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.882881 1 C s 342 -4.472290 15 H s
332 4.197994 14 H s 274 -3.870951 10 S s
302 3.526957 11 H s 159 3.399904 6 C s
73 3.017037 3 C px 16 -2.892032 1 C py
312 -2.884640 12 H s 131 2.531875 5 C px
Vector 47 Occ=0.000000D+00 E= 1.318635D-01
MO Center= 3.0D-01, -1.1D+00, -2.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.334082 6 C s 352 -6.059624 16 H s
190 -5.434922 7 C py 103 4.558867 4 C py
274 4.514549 10 S s 161 4.417035 6 C py
332 -3.915880 14 H s 342 3.645937 15 H s
217 -3.418225 8 C s 131 -3.126761 5 C px
Vector 48 Occ=0.000000D+00 E= 1.377915D-01
MO Center= -1.5D+00, 8.0D-01, 6.5D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.686464 6 C s 274 -4.336717 10 S s
302 -4.075176 11 H s 312 4.071852 12 H s
332 3.460435 14 H s 16 2.564606 1 C py
14 -2.266219 1 C s 160 2.216589 6 C px
103 -2.178954 4 C py 352 -2.173329 16 H s
Vector 49 Occ=0.000000D+00 E= 1.424042D-01
MO Center= -2.2D+00, 9.7D-01, -2.4D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 4.757074 13 H s 159 2.447967 6 C s
312 -2.163383 12 H s 274 -2.036033 10 S s
302 -1.911593 11 H s 14 -1.697574 1 C s
72 1.684327 3 C s 332 1.627915 14 H s
217 -1.426706 8 C s 16 1.271383 1 C py
Vector 50 Occ=0.000000D+00 E= 1.503473D-01
MO Center= 1.5D+00, -6.1D-01, 9.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.837866 5 C px 342 -1.461145 15 H s
275 1.186037 10 S px 332 1.182428 14 H s
322 1.128036 13 H s 160 -1.029161 6 C px
72 0.926153 3 C s 103 -0.758560 4 C py
102 -0.719266 4 C px 302 -0.667162 11 H s
Vector 51 Occ=0.000000D+00 E= 1.545024D-01
MO Center= 7.6D-01, -1.3D+00, 2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.803926 6 C s 352 -6.436177 16 H s
274 5.267589 10 S s 190 -4.704270 7 C py
161 4.433830 6 C py 132 4.374598 5 C py
101 -4.277080 4 C s 130 4.227089 5 C s
102 -3.695289 4 C px 160 -3.478667 6 C px
Vector 52 Occ=0.000000D+00 E= 1.608573D-01
MO Center= -9.7D-01, 1.3D+00, -4.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.056388 3 C s 217 -4.949742 8 C s
14 -2.808401 1 C s 188 -2.766009 7 C s
101 2.485807 4 C s 332 2.399560 14 H s
73 -2.117783 3 C px 15 -2.040625 1 C px
131 1.922853 5 C px 159 1.926105 6 C s
Vector 53 Occ=0.000000D+00 E= 1.709344D-01
MO Center= 8.2D-01, -5.5D-01, 4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.010943 10 S s 161 5.536486 6 C py
160 -5.468670 6 C px 217 -4.420395 8 C s
162 -3.480940 6 C pz 342 -3.325457 15 H s
188 -2.711084 7 C s 133 2.130512 5 C pz
190 -2.005532 7 C py 72 1.938704 3 C s
Vector 54 Occ=0.000000D+00 E= 1.804036D-01
MO Center= 1.9D+00, -1.0D+00, 1.3D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.527002 8 C s 342 6.507887 15 H s
274 -5.083669 10 S s 160 4.989219 6 C px
159 -4.791404 6 C s 188 4.523926 7 C s
72 -4.487498 3 C s 131 -4.066440 5 C px
332 -3.827900 14 H s 132 -3.398280 5 C py
Vector 55 Occ=0.000000D+00 E= 1.904045D-01
MO Center= 5.7D-01, -1.7D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 7.956849 3 C py 217 7.971895 8 C s
159 -6.551946 6 C s 14 -5.424907 1 C s
103 -5.324276 4 C py 160 4.035015 6 C px
161 -4.054505 6 C py 274 -3.938458 10 S s
131 -3.852586 5 C px 73 -3.816226 3 C px
Vector 56 Occ=0.000000D+00 E= 1.916295D-01
MO Center= -9.6D-02, 4.9D-01, 5.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.736783 10 S s 161 6.541742 6 C py
160 -5.039254 6 C px 72 -3.978335 3 C s
159 -3.323255 6 C s 275 -3.314230 10 S px
312 -3.011708 12 H s 101 -2.838038 4 C s
322 2.788865 13 H s 162 -2.349543 6 C pz
Vector 57 Occ=0.000000D+00 E= 2.017927D-01
MO Center= -4.4D-01, 2.1D-01, -3.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 17.563958 10 S s 159 -10.338037 6 C s
161 7.005387 6 C py 160 -5.748505 6 C px
162 -4.268752 6 C pz 275 -4.124415 10 S px
362 -3.984143 17 H s 322 -3.568487 13 H s
74 3.507492 3 C py 312 3.482845 12 H s
Vector 58 Occ=0.000000D+00 E= 2.076224D-01
MO Center= 1.1D+00, -7.1D-01, 9.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 18.170581 10 S s 217 -10.530303 8 C s
160 -8.965432 6 C px 161 7.819936 6 C py
188 -7.063864 7 C s 72 6.212659 3 C s
162 -5.227203 6 C pz 275 -4.954232 10 S px
362 -4.080495 17 H s 74 -3.338353 3 C py
Vector 59 Occ=0.000000D+00 E= 2.128607D-01
MO Center= -7.3D-01, 1.9D-01, -2.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.914034 8 C s 72 -9.148719 3 C s
188 6.475044 7 C s 219 5.549541 8 C py
74 4.664504 3 C py 159 -4.613100 6 C s
302 -3.994490 11 H s 274 -3.844461 10 S s
130 3.471349 5 C s 131 -2.840055 5 C px
Vector 60 Occ=0.000000D+00 E= 2.166091D-01
MO Center= 6.5D-01, 1.5D+00, 6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.435739 6 C s 217 -27.090289 8 C s
72 22.340418 3 C s 74 -13.856464 3 C py
188 -12.415700 7 C s 103 9.474877 4 C py
160 -8.145191 6 C px 219 -6.523248 8 C py
342 -6.465804 15 H s 14 6.162528 1 C s
Vector 61 Occ=0.000000D+00 E= 2.190748D-01
MO Center= -2.9D-01, -2.6D-01, 5.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.011731 8 C s 159 -12.728200 6 C s
72 -9.779844 3 C s 274 -9.419549 10 S s
188 9.105490 7 C s 160 7.248409 6 C px
74 6.813959 3 C py 161 -5.563835 6 C py
14 5.400672 1 C s 219 5.192122 8 C py
Vector 62 Occ=0.000000D+00 E= 2.229729D-01
MO Center= 6.7D-01, 4.4D-02, -3.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.849866 6 C s 217 -13.712372 8 C s
274 12.310319 10 S s 14 12.055127 1 C s
101 -11.847434 4 C s 132 10.281862 5 C py
74 -10.107544 3 C py 102 -9.793661 4 C px
161 8.118303 6 C py 160 -6.707505 6 C px
Vector 63 Occ=0.000000D+00 E= 2.293988D-01
MO Center= -8.9D-01, -1.2D-02, -5.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.751296 1 C s 217 6.406116 8 C s
159 -5.318284 6 C s 72 -5.082647 3 C s
103 -4.312428 4 C py 322 -3.934838 13 H s
246 -3.497167 9 O s 332 3.511700 14 H s
218 -3.345756 8 C px 342 3.198855 15 H s
Vector 64 Occ=0.000000D+00 E= 2.363396D-01
MO Center= 7.0D-02, 4.0D-01, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.825909 6 C s 217 -14.617154 8 C s
74 -7.904305 3 C py 132 6.013786 5 C py
188 -5.834807 7 C s 72 5.790452 3 C s
101 -5.632280 4 C s 131 -4.767147 5 C px
73 -3.851728 3 C px 312 3.739019 12 H s
Vector 65 Occ=0.000000D+00 E= 2.413014D-01
MO Center= -3.0D-01, -6.8D-01, 4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.073548 6 C s 74 -8.584368 3 C py
217 -8.511885 8 C s 190 -8.059235 7 C py
352 -7.881823 16 H s 274 5.605671 10 S s
101 -4.656085 4 C s 132 3.824070 5 C py
161 3.486581 6 C py 189 -3.445729 7 C px
Vector 66 Occ=0.000000D+00 E= 2.479312D-01
MO Center= 4.2D-01, 8.6D-01, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.054068 6 C s 101 -6.312124 4 C s
131 -5.960437 5 C px 103 5.650634 4 C py
14 -5.093641 1 C s 132 4.637207 5 C py
104 -4.591343 4 C pz 217 -4.551273 8 C s
332 -3.902158 14 H s 73 -3.639702 3 C px
Vector 67 Occ=0.000000D+00 E= 2.500500D-01
MO Center= -4.1D-01, 1.2D+00, 2.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.891616 10 S s 14 -12.580222 1 C s
72 9.922909 3 C s 217 -9.457034 8 C s
161 9.282385 6 C py 160 -8.942227 6 C px
73 -8.568792 3 C px 103 6.996292 4 C py
342 6.788518 15 H s 188 -5.898735 7 C s
Vector 68 Occ=0.000000D+00 E= 2.555719D-01
MO Center= 2.3D-01, -1.6D-01, -7.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.219479 6 C s 72 -9.008339 3 C s
101 -8.828073 4 C s 132 8.709862 5 C py
160 7.732872 6 C px 274 -7.601353 10 S s
190 7.406061 7 C py 352 6.617024 16 H s
162 5.704224 6 C pz 161 -5.497182 6 C py
Vector 69 Occ=0.000000D+00 E= 2.614009D-01
MO Center= -8.7D-01, 7.1D-01, -2.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.547811 3 C s 14 -7.882096 1 C s
16 6.361337 1 C py 302 -6.265350 11 H s
103 -5.624571 4 C py 332 5.586990 14 H s
352 -5.402727 16 H s 131 5.153571 5 C px
217 -5.074969 8 C s 101 4.956298 4 C s
Vector 70 Occ=0.000000D+00 E= 2.679053D-01
MO Center= 2.1D-01, 5.2D-01, 1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 49.685788 3 C s 159 -42.377869 6 C s
101 36.327085 4 C s 130 -27.781727 5 C s
132 -27.558166 5 C py 102 25.160031 4 C px
188 -14.556878 7 C s 104 14.278034 4 C pz
131 11.748902 5 C px 160 -11.733833 6 C px
Vector 71 Occ=0.000000D+00 E= 2.722677D-01
MO Center= 2.5D-01, -5.2D-01, 5.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.097738 3 C s 217 -18.838853 8 C s
274 12.767323 10 S s 188 -12.078557 7 C s
101 7.162515 4 C s 130 -6.884644 5 C s
161 6.529952 6 C py 190 -6.443612 7 C py
162 -6.226017 6 C pz 160 -5.892994 6 C px
Vector 72 Occ=0.000000D+00 E= 2.777403D-01
MO Center= -6.4D-01, 1.1D+00, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.428210 6 C s 217 -27.354643 8 C s
132 15.284543 5 C py 72 12.718963 3 C s
101 -11.930950 4 C s 188 -11.633713 7 C s
102 -10.996843 4 C px 274 8.631995 10 S s
73 -8.519147 3 C px 104 -7.788662 4 C pz
Vector 73 Occ=0.000000D+00 E= 2.795214D-01
MO Center= 1.3D-01, -7.0D-01, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.827159 3 C s 217 -8.373142 8 C s
160 -7.178389 6 C px 188 -5.010092 7 C s
274 4.960021 10 S s 190 -4.169266 7 C py
352 -4.029480 16 H s 101 3.496238 4 C s
322 -3.168318 13 H s 161 3.138474 6 C py
Vector 74 Occ=0.000000D+00 E= 2.864524D-01
MO Center= -1.0D-01, 2.4D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.803427 3 C s 217 -11.915679 8 C s
188 -8.238752 7 C s 130 -7.048614 5 C s
75 -6.783821 3 C pz 104 6.527636 4 C pz
274 6.249698 10 S s 219 -5.658611 8 C py
190 4.490500 7 C py 101 4.287061 4 C s
Vector 75 Occ=0.000000D+00 E= 2.906165D-01
MO Center= -9.6D-01, 7.9D-01, -5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.296763 3 C s 217 -18.354015 8 C s
188 -10.443341 7 C s 130 -8.702489 5 C s
132 -7.690504 5 C py 74 -7.550863 3 C py
101 7.494576 4 C s 159 6.680446 6 C s
219 -6.431929 8 C py 14 4.771604 1 C s
Vector 76 Occ=0.000000D+00 E= 2.980620D-01
MO Center= 7.1D-03, 5.3D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.066343 6 C s 72 16.310935 3 C s
101 11.742575 4 C s 130 -10.003378 5 C s
103 -9.896516 4 C py 219 -7.778990 8 C py
74 7.091342 3 C py 160 -6.865532 6 C px
102 6.545828 4 C px 274 6.108921 10 S s
Vector 77 Occ=0.000000D+00 E= 3.033630D-01
MO Center= -1.0D+00, 3.2D-01, -4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 6.990620 8 C pz 162 6.320518 6 C pz
191 -6.300492 7 C pz 75 -6.114585 3 C pz
104 4.934512 4 C pz 274 -4.947498 10 S s
322 4.940276 13 H s 73 4.563167 3 C px
132 -3.985360 5 C py 190 -3.811240 7 C py
Vector 78 Occ=0.000000D+00 E= 3.147564D-01
MO Center= -8.5D-01, 1.3D-01, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.926389 3 C s 217 -5.797437 8 C s
274 4.732078 10 S s 220 -4.204745 8 C pz
188 -4.119142 7 C s 219 -3.234871 8 C py
130 -2.989000 5 C s 160 -2.682890 6 C px
191 2.588148 7 C pz 101 2.105879 4 C s
Vector 79 Occ=0.000000D+00 E= 3.184928D-01
MO Center= 9.3D-02, -1.9D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 56.978558 3 C s 101 31.236369 4 C s
217 -29.054780 8 C s 130 -23.329319 5 C s
132 -20.798630 5 C py 188 -18.313876 7 C s
219 -17.128815 8 C py 274 -17.193453 10 S s
102 14.654055 4 C px 161 -12.641478 6 C py
Vector 80 Occ=0.000000D+00 E= 3.346205D-01
MO Center= -1.6D-01, 3.7D-01, -3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 39.953854 6 C s 217 -21.701614 8 C s
274 -15.037316 10 S s 132 13.218851 5 C py
101 -12.014954 4 C s 74 -11.780236 3 C py
102 -11.342277 4 C px 104 -8.762843 4 C pz
160 8.539366 6 C px 188 -7.826557 7 C s
Vector 81 Occ=0.000000D+00 E= 3.434939D-01
MO Center= -8.5D-01, 6.0D-01, -5.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 40.098351 8 C s 72 -31.104509 3 C s
159 -28.227947 6 C s 188 20.721577 7 C s
74 19.001319 3 C py 219 9.670955 8 C py
130 9.584647 5 C s 160 7.798819 6 C px
14 -7.085164 1 C s 103 -5.179919 4 C py
Vector 82 Occ=0.000000D+00 E= 3.500820D-01
MO Center= -1.2D+00, 5.6D-01, -5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 35.500229 6 C s 101 -22.806039 4 C s
102 -20.085624 4 C px 132 19.743718 5 C py
130 19.146554 5 C s 72 -17.155299 3 C s
161 13.259126 6 C py 104 -11.650485 4 C pz
218 -11.504492 8 C px 74 -9.314185 3 C py
Vector 83 Occ=0.000000D+00 E= 3.558954D-01
MO Center= -1.6D-01, 9.5D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 50.742039 6 C s 217 -43.472298 8 C s
74 -31.440838 3 C py 274 25.518271 10 S s
102 -23.614191 4 C px 101 -22.802379 4 C s
161 21.040564 6 C py 132 20.790608 5 C py
188 -20.241421 7 C s 103 19.280082 4 C py
Vector 84 Occ=0.000000D+00 E= 3.637784D-01
MO Center= 3.8D-01, 1.3D-01, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 30.377171 10 S s 72 24.538277 3 C s
160 -22.286511 6 C px 217 -18.002455 8 C s
159 -16.199366 6 C s 188 -15.324047 7 C s
162 -14.477913 6 C pz 161 13.935763 6 C py
130 -11.765056 5 C s 73 -10.649468 3 C px
Vector 85 Occ=0.000000D+00 E= 3.860854D-01
MO Center= -5.7D-01, 1.0D+00, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.387101 3 C s 217 -28.896949 8 C s
159 16.748550 6 C s 188 -15.239628 7 C s
73 -11.470637 3 C px 160 -11.165987 6 C px
274 8.438229 10 S s 74 -8.261651 3 C py
161 7.797391 6 C py 162 -7.465798 6 C pz
Vector 86 Occ=0.000000D+00 E= 3.888786D-01
MO Center= 9.4D-01, -1.2D-01, 5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.719924 6 C s 217 -13.838152 8 C s
14 -10.067369 1 C s 103 8.715503 4 C py
72 7.766856 3 C s 102 -6.849341 4 C px
74 -6.058005 3 C py 132 5.956257 5 C py
130 5.495376 5 C s 161 4.541155 6 C py
Vector 87 Occ=0.000000D+00 E= 4.021114D-01
MO Center= -6.9D-01, 1.8D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.710224 1 C s 72 -13.426691 3 C s
159 11.896480 6 C s 73 10.886774 3 C px
274 -10.059975 10 S s 132 9.528476 5 C py
101 -8.828259 4 C s 160 8.000138 6 C px
190 7.561907 7 C py 74 -7.455743 3 C py
Vector 88 Occ=0.000000D+00 E= 4.048445D-01
MO Center= -1.5D-01, 3.8D-01, -3.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.356966 8 C s 274 -23.518137 10 S s
159 -19.533320 6 C s 160 15.013332 6 C px
161 -13.211551 6 C py 188 12.168025 7 C s
72 -11.358996 3 C s 132 -10.958394 5 C py
162 9.279691 6 C pz 102 8.837155 4 C px
Vector 89 Occ=0.000000D+00 E= 4.070550D-01
MO Center= -7.2D-01, 9.7D-01, -4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 10.598526 10 S s 161 7.608118 6 C py
160 -6.867439 6 C px 217 -4.780008 8 C s
101 -4.597430 4 C s 190 -3.935760 7 C py
132 3.325643 5 C py 130 3.225719 5 C s
162 -3.006375 6 C pz 159 2.929168 6 C s
Vector 90 Occ=0.000000D+00 E= 4.157901D-01
MO Center= -7.9D-02, -2.9D-01, -6.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.591601 3 C s 101 16.967141 4 C s
217 -13.307322 8 C s 130 -13.072713 5 C s
14 -11.986670 1 C s 188 -11.392035 7 C s
132 -11.158482 5 C py 131 9.907635 5 C px
219 -9.947001 8 C py 160 -9.518176 6 C px
Vector 91 Occ=0.000000D+00 E= 4.183858D-01
MO Center= -1.6D-02, 8.4D-01, -4.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.019169 6 C s 217 -23.781535 8 C s
72 14.595853 3 C s 74 -12.649454 3 C py
132 12.445258 5 C py 188 -11.222924 7 C s
102 -10.241615 4 C px 332 7.390913 14 H s
103 -6.703944 4 C py 104 -6.723717 4 C pz
Vector 92 Occ=0.000000D+00 E= 4.325177D-01
MO Center= 8.4D-01, 7.3D-01, 3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.225570 3 C s 217 -17.706302 8 C s
188 -10.456283 7 C s 159 8.440621 6 C s
103 8.119974 4 C py 274 7.727179 10 S s
74 -6.811075 3 C py 130 -6.636165 5 C s
73 -6.222034 3 C px 332 -5.553028 14 H s
Vector 93 Occ=0.000000D+00 E= 4.369252D-01
MO Center= 1.2D+00, -5.6D-01, 8.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.555694 10 S s 72 9.664915 3 C s
160 -9.253817 6 C px 217 -9.252431 8 C s
161 7.841534 6 C py 73 -6.821174 3 C px
103 5.569787 4 C py 75 -5.179769 3 C pz
188 -4.956631 7 C s 97 4.801642 4 C s
Vector 94 Occ=0.000000D+00 E= 4.400861D-01
MO Center= 9.2D-01, -3.6D-01, 5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.153611 3 C s 159 -16.931442 6 C s
101 15.668863 4 C s 102 12.428586 4 C px
132 -11.771342 5 C py 274 -10.721262 10 S s
130 -10.563541 5 C s 161 -8.711082 6 C py
104 7.366447 4 C pz 103 -6.682523 4 C py
Vector 95 Occ=0.000000D+00 E= 4.595716D-01
MO Center= -1.6D+00, -1.2D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.199886 3 C s 217 -19.786163 8 C s
14 14.672214 1 C s 188 -13.762227 7 C s
130 -12.090695 5 C s 101 11.841954 4 C s
160 -10.494333 6 C px 132 -9.571126 5 C py
274 9.234327 10 S s 219 -9.106025 8 C py
Vector 96 Occ=0.000000D+00 E= 4.638040D-01
MO Center= 6.0D-01, -5.6D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.853797 3 C s 101 16.702848 4 C s
130 -15.112662 5 C s 217 -14.251816 8 C s
188 -11.701530 7 C s 132 -11.036341 5 C py
102 10.771849 4 C px 159 -10.384862 6 C s
219 -9.564640 8 C py 104 7.188054 4 C pz
Vector 97 Occ=0.000000D+00 E= 4.648914D-01
MO Center= -1.6D+00, 2.5D-01, -6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.606710 6 C s 217 -5.583983 8 C s
73 -5.070490 3 C px 103 4.829387 4 C py
220 -4.370954 8 C pz 161 3.605617 6 C py
104 -3.340565 4 C pz 130 2.622295 5 C s
74 -2.575909 3 C py 101 -2.570837 4 C s
Vector 98 Occ=0.000000D+00 E= 4.791757D-01
MO Center= -5.5D-01, -5.3D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.807292 6 C s 217 -19.933033 8 C s
161 14.053790 6 C py 103 13.354213 4 C py
190 -11.420258 7 C py 74 -10.594358 3 C py
274 9.253954 10 S s 352 -8.333390 16 H s
72 7.734430 3 C s 188 -7.082769 7 C s
Vector 99 Occ=0.000000D+00 E= 4.831586D-01
MO Center= -3.8D-01, 3.7D-02, -4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.840520 3 C s 101 11.133727 4 C s
43 -7.582559 2 O s 190 -5.185008 7 C py
130 -4.998654 5 C s 132 -4.937592 5 C py
102 4.801417 4 C px 10 4.588215 1 C s
352 -4.203743 16 H s 161 -4.015108 6 C py
Vector 100 Occ=0.000000D+00 E= 4.854763D-01
MO Center= -1.5D-01, -4.1D-01, -2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.927307 3 C s 217 -20.759957 8 C s
159 13.657295 6 C s 188 -11.231827 7 C s
274 -10.952479 10 S s 74 -10.746123 3 C py
101 10.494880 4 C s 130 -6.666568 5 C s
131 6.604329 5 C px 43 -5.161505 2 O s
Vector 101 Occ=0.000000D+00 E= 4.932402D-01
MO Center= -5.0D-02, 2.8D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -18.215150 8 C s 159 17.276988 6 C s
43 -10.219352 2 O s 188 -9.835007 7 C s
72 8.753074 3 C s 160 -8.256591 6 C px
274 7.730121 10 S s 132 6.917155 5 C py
101 -5.649284 4 C s 219 -5.331489 8 C py
Vector 102 Occ=0.000000D+00 E= 5.158326D-01
MO Center= -1.8D+00, 6.7D-01, -1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 49.980146 3 C s 217 -32.666453 8 C s
188 -21.068371 7 C s 101 19.847826 4 C s
130 -16.652499 5 C s 219 -14.889783 8 C py
160 -12.802639 6 C px 132 -10.356865 5 C py
102 9.406283 4 C px 131 9.362966 5 C px
Vector 103 Occ=0.000000D+00 E= 5.253136D-01
MO Center= 4.5D-01, 7.6D-02, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.997995 3 C s 217 -7.336624 8 C s
131 4.779496 5 C px 159 4.530598 6 C s
188 -4.422837 7 C s 219 -3.804690 8 C py
160 -3.719403 6 C px 133 3.670108 5 C pz
342 -3.611597 15 H s 220 -3.135414 8 C pz
Vector 104 Occ=0.000000D+00 E= 5.327462D-01
MO Center= 7.6D-01, -7.6D-01, 8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -23.814441 8 C s 72 23.490474 3 C s
159 15.187366 6 C s 188 -12.689834 7 C s
74 -8.146898 3 C py 219 -6.593027 8 C py
130 -6.473255 5 C s 190 -5.939924 7 C py
101 5.085259 4 C s 352 -4.107460 16 H s
Vector 105 Occ=0.000000D+00 E= 5.454352D-01
MO Center= 5.0D-01, -7.6D-01, 1.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.862685 3 C s 217 -13.618168 8 C s
188 -8.844824 7 C s 219 -7.047163 8 C py
103 -6.463719 4 C py 130 -5.577025 5 C s
101 5.283591 4 C s 274 4.177015 10 S s
160 -4.019053 6 C px 332 3.450153 14 H s
Vector 106 Occ=0.000000D+00 E= 5.518934D-01
MO Center= 1.5D+00, -1.4D+00, 9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.880744 3 C s 217 -18.657192 8 C s
159 15.840569 6 C s 74 -11.551337 3 C py
188 -9.251157 7 C s 274 -7.289927 10 S s
14 5.461239 1 C s 101 5.178977 4 C s
131 5.035880 5 C px 219 -4.494321 8 C py
Vector 107 Occ=0.000000D+00 E= 5.732698D-01
MO Center= -1.7D+00, 1.3D+00, -7.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.728303 5 C s 75 -4.290850 3 C pz
159 -3.765457 6 C s 220 3.485051 8 C pz
74 2.512881 3 C py 14 -2.416916 1 C s
191 -2.379846 7 C pz 15 -1.907017 1 C px
104 1.885905 4 C pz 217 1.890147 8 C s
Vector 108 Occ=0.000000D+00 E= 5.781590D-01
MO Center= 6.8D-01, -6.5D-01, 6.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.373284 6 C s 217 -18.533177 8 C s
74 -10.655901 3 C py 72 9.659777 3 C s
188 -8.163855 7 C s 14 5.761695 1 C s
102 -5.520196 4 C px 73 4.821739 3 C px
132 4.512622 5 C py 155 -4.515595 6 C s
Vector 109 Occ=0.000000D+00 E= 5.818808D-01
MO Center= 3.1D-01, -4.0D-01, 2.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.683294 6 C s 217 -10.907691 8 C s
184 -6.621822 7 C s 72 6.039241 3 C s
188 -5.134629 7 C s 126 4.896096 5 C s
102 -4.741878 4 C px 74 -4.653180 3 C py
160 -4.497212 6 C px 132 4.018827 5 C py
Vector 110 Occ=0.000000D+00 E= 5.872895D-01
MO Center= 2.6D-01, -4.7D-01, 1.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.540377 6 C s 217 -12.439251 8 C s
132 11.850630 5 C py 102 -11.326784 4 C px
74 -10.737809 3 C py 101 -9.203155 4 C s
104 -7.336077 4 C pz 130 6.479291 5 C s
184 5.216579 7 C s 14 5.061237 1 C s
Vector 111 Occ=0.000000D+00 E= 5.999849D-01
MO Center= 8.9D-02, 1.7D-01, 6.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.963848 6 C s 72 -18.623010 3 C s
101 -13.975263 4 C s 132 13.548706 5 C py
102 -10.861281 4 C px 160 10.183051 6 C px
130 10.078695 5 C s 274 -8.209283 10 S s
126 7.497732 5 C s 104 -7.254847 4 C pz
Vector 112 Occ=0.000000D+00 E= 6.010832D-01
MO Center= 1.2D-01, 3.1D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.642581 3 C s 274 11.849682 10 S s
217 -10.751885 8 C s 160 -10.459830 6 C px
188 -8.077439 7 C s 101 7.681216 4 C s
130 -6.241946 5 C s 162 -6.200829 6 C pz
102 5.265084 4 C px 159 -5.277142 6 C s
Vector 113 Occ=0.000000D+00 E= 6.166230D-01
MO Center= 3.8D-01, -1.4D-02, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.275834 10 S s 161 9.447202 6 C py
72 -8.632903 3 C s 97 -8.179736 4 C s
160 -8.098675 6 C px 213 -7.298898 8 C s
159 -6.688117 6 C s 43 6.457497 2 O s
14 6.239127 1 C s 68 -4.739359 3 C s
Vector 114 Occ=0.000000D+00 E= 6.461233D-01
MO Center= -1.3D+00, 1.3D+00, -7.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -12.721125 8 C s 72 12.153080 3 C s
188 -7.718428 7 C s 97 6.765911 4 C s
130 -6.290811 5 C s 68 -6.164412 3 C s
219 -5.413988 8 C py 213 -5.378179 8 C s
103 -4.635913 4 C py 126 -4.587869 5 C s
Vector 115 Occ=0.000000D+00 E= 6.618549D-01
MO Center= 8.4D-01, -2.6D-01, 5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 16.245456 10 S s 160 -14.100593 6 C px
161 13.313912 6 C py 217 -11.530808 8 C s
162 -8.212145 6 C pz 73 -7.615506 3 C px
184 -7.388196 7 C s 126 -6.911292 5 C s
97 6.795503 4 C s 72 6.730002 3 C s
Vector 116 Occ=0.000000D+00 E= 6.728892D-01
MO Center= 1.8D-01, 8.8D-01, 2.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.935605 8 C s 72 -3.435331 3 C s
14 -3.041918 1 C s 184 2.830081 7 C s
188 2.297234 7 C s 162 2.091174 6 C pz
219 1.850844 8 C py 73 -1.779513 3 C px
97 1.733176 4 C s 274 -1.667761 10 S s
Vector 117 Occ=0.000000D+00 E= 6.770329D-01
MO Center= -1.9D+00, 1.3D+00, -7.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.100359 6 C s 72 7.566957 3 C s
217 -7.175422 8 C s 74 -4.948422 3 C py
274 -4.880357 10 S s 10 4.258462 1 C s
188 -3.305950 7 C s 126 3.249230 5 C s
14 -2.144405 1 C s 11 -2.130893 1 C px
Vector 118 Occ=0.000000D+00 E= 6.846102D-01
MO Center= -1.5D+00, 9.3D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.878117 6 C s 155 5.618993 6 C s
10 5.018203 1 C s 74 -4.579267 3 C py
101 -4.356218 4 C s 132 3.855338 5 C py
72 -3.779927 3 C s 102 -3.767097 4 C px
73 3.481248 3 C px 43 3.391559 2 O s
Vector 119 Occ=0.000000D+00 E= 6.884754D-01
MO Center= 2.9D-01, 2.4D-01, 2.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.782614 6 C s 274 7.779804 10 S s
160 -4.896911 6 C px 161 4.545304 6 C py
126 -4.512214 5 C s 184 -4.367853 7 C s
72 -3.754803 3 C s 101 -3.230555 4 C s
132 3.204018 5 C py 342 -2.790731 15 H s
Vector 120 Occ=0.000000D+00 E= 6.887189D-01
MO Center= 4.9D-02, -3.1D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.714756 6 C s 72 -8.157535 3 C s
126 -6.659233 5 C s 68 -6.416376 3 C s
97 5.940768 4 C s 132 4.291372 5 C py
217 4.258909 8 C s 101 -3.600612 4 C s
14 3.558695 1 C s 102 -2.951027 4 C px
Vector 121 Occ=0.000000D+00 E= 7.058924D-01
MO Center= -1.4D+00, 1.2D+00, -1.4D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -24.464534 8 C s 72 23.267082 3 C s
159 14.398739 6 C s 188 -13.261520 7 C s
10 12.184890 1 C s 74 -7.348455 3 C py
219 -7.319482 8 C py 68 -6.984925 3 C s
160 -6.560758 6 C px 130 -5.805202 5 C s
Vector 122 Occ=0.000000D+00 E= 7.093620D-01
MO Center= -2.2D+00, 1.3D+00, -7.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.118211 8 C s 72 16.802863 3 C s
10 9.853073 1 C s 159 9.522675 6 C s
188 -9.382424 7 C s 14 5.590520 1 C s
219 -5.616656 8 C py 74 -5.485276 3 C py
130 -5.224216 5 C s 311 -4.488517 12 H s
Vector 123 Occ=0.000000D+00 E= 7.171981D-01
MO Center= -5.0D-01, 2.9D-01, -3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.927087 3 C s 217 -12.338226 8 C s
130 -7.972374 5 C s 188 -7.700421 7 C s
126 6.962834 5 C s 101 6.627681 4 C s
219 -6.384237 8 C py 97 -6.168708 4 C s
68 -4.840616 3 C s 161 -4.486986 6 C py
Vector 124 Occ=0.000000D+00 E= 7.282497D-01
MO Center= -2.9D-01, -3.3D-01, -3.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.396692 8 C s 72 16.773706 3 C s
159 11.995144 6 C s 188 -8.679969 7 C s
74 -7.293531 3 C py 126 5.461203 5 C s
219 -5.142808 8 C py 10 -4.271949 1 C s
160 -3.734937 6 C px 130 -3.683825 5 C s
Vector 125 Occ=0.000000D+00 E= 7.327388D-01
MO Center= -5.4D-01, 7.3D-01, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.557049 8 C s 159 -4.033360 6 C s
184 -3.942384 7 C s 128 3.773084 5 C py
132 -3.713180 5 C py 131 3.291247 5 C px
12 -3.071927 1 C py 101 3.074583 4 C s
301 3.041480 11 H s 97 -2.997037 4 C s
Vector 126 Occ=0.000000D+00 E= 7.422791D-01
MO Center= 5.2D-01, 2.1D-01, 2.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -4.713738 10 S s 10 4.480714 1 C s
14 4.320158 1 C s 217 3.144325 8 C s
161 -3.023843 6 C py 162 2.386141 6 C pz
160 2.255361 6 C px 133 -1.906065 5 C pz
104 1.826017 4 C pz 188 1.676898 7 C s
Vector 127 Occ=0.000000D+00 E= 7.458097D-01
MO Center= -6.0D-01, 9.7D-01, -4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.499581 6 C s 217 -18.675461 8 C s
102 -12.020832 4 C px 161 11.941962 6 C py
101 -11.273249 4 C s 74 -11.072849 3 C py
103 10.373428 4 C py 132 9.956357 5 C py
274 9.826065 10 S s 14 -9.387034 1 C s
Vector 128 Occ=0.000000D+00 E= 7.507994D-01
MO Center= -6.8D-02, 2.9D-01, -8.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.732181 6 C s 101 -16.930596 4 C s
132 16.879304 5 C py 72 -16.318512 3 C s
102 -15.911181 4 C px 74 -11.618628 3 C py
130 11.616319 5 C s 104 -10.589592 4 C pz
68 -9.615893 3 C s 14 8.907554 1 C s
Vector 129 Occ=0.000000D+00 E= 7.748533D-01
MO Center= -3.0D-01, 1.6D+00, -8.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.246522 8 C s 159 -14.766007 6 C s
14 -14.463858 1 C s 74 14.290737 3 C py
10 -10.836745 1 C s 103 -10.452005 4 C py
72 -7.834719 3 C s 188 7.799833 7 C s
160 7.000784 6 C px 68 6.660766 3 C s
Vector 130 Occ=0.000000D+00 E= 7.768859D-01
MO Center= -3.1D-02, -9.3D-02, -3.3D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.153244 3 C s 217 -14.294489 8 C s
188 -8.168891 7 C s 160 -7.351690 6 C px
14 -6.979926 1 C s 274 6.115868 10 S s
159 6.018395 6 C s 73 -5.310923 3 C px
126 -5.186098 5 C s 162 -4.990685 6 C pz
Vector 131 Occ=0.000000D+00 E= 7.874784D-01
MO Center= -3.4D-01, 2.8D-01, -2.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.159399 5 C s 155 -8.589037 6 C s
217 -8.115224 8 C s 274 7.570310 10 S s
160 -6.706868 6 C px 72 6.658743 3 C s
103 5.234637 4 C py 188 -5.247739 7 C s
161 4.337366 6 C py 162 -4.033093 6 C pz
Vector 132 Occ=0.000000D+00 E= 8.015748D-01
MO Center= 6.8D-01, -7.1D-02, 5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.806678 3 C s 217 -20.557596 8 C s
188 -12.875770 7 C s 131 11.447387 5 C px
219 -9.842871 8 C py 160 -8.425870 6 C px
159 8.277073 6 C s 133 7.366277 5 C pz
342 -6.763106 15 H s 190 6.404908 7 C py
Vector 133 Occ=0.000000D+00 E= 8.052628D-01
MO Center= -6.7D-01, 1.8D-01, -4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.277884 8 C s 159 -19.134283 6 C s
72 -13.473548 3 C s 213 12.152425 8 C s
74 12.023986 3 C py 188 11.909608 7 C s
14 -11.253793 1 C s 10 -9.428200 1 C s
184 -8.967033 7 C s 274 -8.480329 10 S s
Vector 134 Occ=0.000000D+00 E= 8.107551D-01
MO Center= 4.7D-01, 9.9D-02, 2.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 12.898872 10 S s 161 11.671332 6 C py
213 8.910300 8 C s 160 -8.685279 6 C px
97 8.209600 4 C s 155 -6.719409 6 C s
68 -6.518384 3 C s 103 6.174977 4 C py
73 -5.678645 3 C px 14 -5.437822 1 C s
Vector 135 Occ=0.000000D+00 E= 8.208896D-01
MO Center= -6.4D-02, 2.8D-01, 2.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.636918 4 C s 68 -7.525414 3 C s
155 -6.332856 6 C s 213 6.274031 8 C s
274 4.530901 10 S s 72 -3.879793 3 C s
190 3.891612 7 C py 73 -3.833206 3 C px
128 -3.768089 5 C py 101 -3.589683 4 C s
Vector 136 Occ=0.000000D+00 E= 8.236284D-01
MO Center= 1.5D-01, 6.9D-02, -3.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.773755 4 C s 68 -6.288156 3 C s
126 6.137932 5 C s 190 5.192147 7 C py
213 4.039568 8 C s 267 -3.622726 10 S s
157 -3.399177 6 C py 155 -3.113704 6 C s
217 2.997020 8 C s 351 2.919652 16 H s
Vector 137 Occ=0.000000D+00 E= 8.376413D-01
MO Center= 1.7D-01, -8.0D-02, 8.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.200261 8 C s 274 9.137966 10 S s
161 8.101005 6 C py 72 -7.618910 3 C s
101 -7.411095 4 C s 126 -7.144574 5 C s
160 -4.996555 6 C px 130 4.916514 5 C s
159 4.764737 6 C s 102 -3.924826 4 C px
Vector 138 Occ=0.000000D+00 E= 8.399509D-01
MO Center= 6.9D-01, -6.3D-02, 4.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 10.247177 10 S s 161 8.713623 6 C py
213 7.214272 8 C s 159 7.027400 6 C s
217 -6.996638 8 C s 101 -5.453762 4 C s
160 -5.282097 6 C px 162 -4.971744 6 C pz
103 3.862719 4 C py 190 -3.710313 7 C py
Vector 139 Occ=0.000000D+00 E= 8.518427D-01
MO Center= 1.9D-01, 2.9D-01, 3.6D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.576737 3 C s 217 -25.007949 8 C s
188 -14.009959 7 C s 159 13.832912 6 C s
274 12.151566 10 S s 160 -11.946446 6 C px
68 11.601383 3 C s 74 -10.698609 3 C py
155 8.797056 6 C s 161 8.732075 6 C py
Vector 140 Occ=0.000000D+00 E= 8.697157D-01
MO Center= 1.2D+00, -1.2D+00, 7.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.099421 3 C s 184 10.832491 7 C s
217 -10.165027 8 C s 155 -9.181811 6 C s
159 8.152214 6 C s 274 -7.589116 10 S s
213 -6.534450 8 C s 126 5.828480 5 C s
74 -5.281475 3 C py 188 -4.566023 7 C s
Vector 141 Occ=0.000000D+00 E= 8.733952D-01
MO Center= 2.1D-01, -6.2D-01, 2.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.883184 6 C s 213 5.418821 8 C s
217 -5.152219 8 C s 101 -5.036808 4 C s
102 -4.786396 4 C px 10 -4.703540 1 C s
97 -4.492360 4 C s 267 -4.336773 10 S s
74 -4.215705 3 C py 132 3.959583 5 C py
Vector 142 Occ=0.000000D+00 E= 8.871229D-01
MO Center= -6.4D-02, 5.2D-01, -1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.245582 6 C s 217 -4.382206 8 C s
74 -4.057931 3 C py 10 -3.271649 1 C s
103 2.645615 4 C py 43 2.292277 2 O s
102 -2.203781 4 C px 97 1.689828 4 C s
161 1.666624 6 C py 188 -1.660141 7 C s
Vector 143 Occ=0.000000D+00 E= 9.070668D-01
MO Center= -1.3D+00, 1.5D+00, -7.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -18.252969 6 C s 10 17.899270 1 C s
43 -10.810711 2 O s 102 9.986447 4 C px
74 9.265775 3 C py 101 8.439812 4 C s
132 -8.476014 5 C py 72 6.641350 3 C s
130 -6.639580 5 C s 104 6.539307 4 C pz
Vector 144 Occ=0.000000D+00 E= 9.092745D-01
MO Center= 1.7D-01, 4.2D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.039764 3 C s 155 -9.042555 6 C s
102 4.851569 4 C px 159 -4.869047 6 C s
132 -4.568543 5 C py 97 -4.508554 4 C s
215 -4.085870 8 C py 10 3.988731 1 C s
128 -3.740073 5 C py 131 -3.559793 5 C px
Vector 145 Occ=0.000000D+00 E= 9.382188D-01
MO Center= 6.4D-01, -4.4D-01, 5.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.564098 8 C s 72 -6.348179 3 C s
68 -6.205879 3 C s 10 -5.845839 1 C s
217 5.119283 8 C s 43 4.941621 2 O s
98 -4.726811 4 C px 128 4.123871 5 C py
215 -3.436188 8 C py 70 -3.417150 3 C py
Vector 146 Occ=0.000000D+00 E= 9.425267D-01
MO Center= 4.0D-01, -2.1D-01, 4.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.577055 6 C s 217 -7.327917 8 C s
68 5.216786 3 C s 213 -4.347263 8 C s
10 4.302083 1 C s 98 4.316373 4 C px
72 3.953718 3 C s 126 -3.941800 5 C s
184 3.568789 7 C s 188 -3.230639 7 C s
Vector 147 Occ=0.000000D+00 E= 9.526315D-01
MO Center= 4.8D-01, 8.4D-02, 4.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.924431 8 C s 126 -9.622928 5 C s
184 -9.317555 7 C s 97 8.785346 4 C s
72 -6.369790 3 C s 155 6.377484 6 C s
68 -5.330664 3 C s 217 4.720061 8 C s
10 4.639076 1 C s 130 4.018352 5 C s
Vector 148 Occ=0.000000D+00 E= 9.738724D-01
MO Center= 5.5D-01, -1.2D+00, 8.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.155445 6 C s 217 -14.180556 8 C s
72 9.880254 3 C s 188 -6.626155 7 C s
74 -5.813772 3 C py 68 5.379249 3 C s
43 -4.732336 2 O s 155 -4.728556 6 C s
10 4.422662 1 C s 185 3.312618 7 C px
Vector 149 Occ=0.000000D+00 E= 9.856551D-01
MO Center= 2.5D-01, -4.7D-01, 3.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.305967 8 C s 159 -4.295473 6 C s
72 -4.185031 3 C s 213 3.800406 8 C s
188 3.455125 7 C s 246 -3.202131 9 O s
155 2.822345 6 C s 184 -2.802678 7 C s
74 2.382863 3 C py 216 -2.281504 8 C pz
Vector 150 Occ=0.000000D+00 E= 9.944349D-01
MO Center= -2.5D-01, -6.5D-02, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.283313 3 C s 213 6.891214 8 C s
184 -5.474396 7 C s 217 -3.839537 8 C s
215 -3.641569 8 C py 68 3.416122 3 C s
159 3.289257 6 C s 155 3.097222 6 C s
214 2.708671 8 C px 10 2.578484 1 C s
Vector 151 Occ=0.000000D+00 E= 1.007768D+00
MO Center= -1.9D+00, 1.2D+00, -1.1D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.337939 3 C s 217 -3.640139 8 C s
213 3.513600 8 C s 10 3.494699 1 C s
101 3.511161 4 C s 68 2.942001 3 C s
43 -2.551269 2 O s 274 -2.253902 10 S s
188 -2.240050 7 C s 130 -2.045433 5 C s
Vector 152 Occ=0.000000D+00 E= 1.021791D+00
MO Center= -1.2D-01, 1.3D-01, -1.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.240410 3 C s 68 13.743589 3 C s
159 13.262587 6 C s 217 -12.061304 8 C s
97 -7.840571 4 C s 43 -6.742111 2 O s
10 6.440338 1 C s 213 6.419992 8 C s
188 -6.134518 7 C s 74 -5.348159 3 C py
Vector 153 Occ=0.000000D+00 E= 1.029350D+00
MO Center= -1.9D-01, 2.0D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.662889 3 C s 217 -9.386517 8 C s
10 7.667933 1 C s 101 6.754934 4 C s
188 -6.012935 7 C s 184 -5.418059 7 C s
43 -5.384645 2 O s 130 -4.382259 5 C s
160 -3.928715 6 C px 132 -3.879660 5 C py
Vector 154 Occ=0.000000D+00 E= 1.045336D+00
MO Center= 2.8D-02, 3.4D-01, 3.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -7.964489 3 C py 68 -7.850967 3 C s
97 7.814873 4 C s 43 7.420278 2 O s
155 6.165336 6 C s 213 -6.014425 8 C s
159 -5.895501 6 C s 98 -4.095514 4 C px
184 -4.106658 7 C s 161 -3.977405 6 C py
Vector 155 Occ=0.000000D+00 E= 1.068943D+00
MO Center= 5.7D-01, -1.9D-01, 4.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.695248 3 C s 184 -15.524337 7 C s
217 -14.448013 8 C s 126 11.516719 5 C s
159 10.475871 6 C s 156 -8.485066 6 C px
188 -8.361245 7 C s 157 -7.425204 6 C py
68 7.156448 3 C s 128 -6.282964 5 C py
Vector 156 Occ=0.000000D+00 E= 1.085359D+00
MO Center= -1.5D-01, 4.3D-01, -2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.784897 3 C s 217 -12.950145 8 C s
70 -8.984529 3 C py 97 8.780509 4 C s
188 -8.618724 7 C s 101 7.990688 4 C s
215 -8.001797 8 C py 130 -7.595596 5 C s
213 -7.214503 8 C s 69 -6.307006 3 C px
Vector 157 Occ=0.000000D+00 E= 1.089836D+00
MO Center= -3.1D-01, 3.0D-01, -1.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.722624 3 C s 217 -15.699685 8 C s
101 12.263074 4 C s 130 -11.180436 5 C s
188 -11.168751 7 C s 97 9.424902 4 C s
126 -9.253705 5 C s 132 -8.075703 5 C py
69 -7.905357 3 C px 43 -7.805868 2 O s
Vector 158 Occ=0.000000D+00 E= 1.106446D+00
MO Center= 1.4D-01, -4.6D-02, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.576071 4 C s 215 -6.192098 8 C py
186 5.815305 7 C py 214 -4.865985 8 C px
246 -4.848990 9 O s 10 -4.211336 1 C s
99 -4.004502 4 C py 127 3.826236 5 C px
126 -3.717523 5 C s 98 -3.553199 4 C px
Vector 159 Occ=0.000000D+00 E= 1.140196D+00
MO Center= -7.4D-01, 1.9D-01, -3.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 9.904571 8 C py 213 9.640372 8 C s
70 9.535702 3 C py 97 -7.144927 4 C s
185 -5.918738 7 C px 10 5.231279 1 C s
43 -5.148218 2 O s 157 -4.879653 6 C py
69 4.525845 3 C px 98 3.919283 4 C px
Vector 160 Occ=0.000000D+00 E= 1.152954D+00
MO Center= -8.6D-01, 7.3D-01, -4.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.870251 3 C s 217 -4.078669 8 C s
214 3.265070 8 C px 246 2.558260 9 O s
188 -2.246980 7 C s 71 -2.115527 3 C pz
68 -2.095362 3 C s 97 2.007572 4 C s
69 -1.812268 3 C px 98 -1.751824 4 C px
Vector 161 Occ=0.000000D+00 E= 1.163587D+00
MO Center= 3.5D-01, 4.4D-01, 1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.162557 5 C s 274 5.043546 10 S s
217 -4.222581 8 C s 184 -3.622749 7 C s
160 -3.590947 6 C px 97 -3.064434 4 C s
161 3.012860 6 C py 155 -2.836562 6 C s
157 -2.773026 6 C py 99 2.450875 4 C py
Vector 162 Occ=0.000000D+00 E= 1.171783D+00
MO Center= -1.2D+00, 8.4D-01, -6.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.232542 7 C s 214 -7.812532 8 C px
68 7.641753 3 C s 97 -7.055368 4 C s
217 5.687565 8 C s 72 -5.648154 3 C s
246 -5.460730 9 O s 216 -5.324411 8 C pz
70 -5.195515 3 C py 213 -4.956401 8 C s
Vector 163 Occ=0.000000D+00 E= 1.182410D+00
MO Center= -4.3D-01, 1.2D+00, -1.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.526609 5 C s 184 -4.080257 7 C s
99 3.981403 4 C py 97 -3.874692 4 C s
274 3.632895 10 S s 217 -2.960997 8 C s
161 2.515043 6 C py 159 2.443866 6 C s
160 -2.313528 6 C px 10 -2.215594 1 C s
Vector 164 Occ=0.000000D+00 E= 1.190457D+00
MO Center= -5.0D-01, 7.6D-01, -1.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.803644 3 C s 97 -10.426214 4 C s
155 -8.783062 6 C s 126 6.502564 5 C s
99 6.233460 4 C py 213 -6.154409 8 C s
274 4.685052 10 S s 70 -4.157308 3 C py
184 4.158626 7 C s 161 3.994881 6 C py
Vector 165 Occ=0.000000D+00 E= 1.221686D+00
MO Center= -7.6D-01, 6.0D-01, -4.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.571962 3 C s 43 -2.662044 2 O s
97 -2.397649 4 C s 10 2.220760 1 C s
159 -2.034060 6 C s 217 1.771770 8 C s
213 -1.697243 8 C s 126 1.595284 5 C s
74 1.468718 3 C py 216 -1.412275 8 C pz
Vector 166 Occ=0.000000D+00 E= 1.236348D+00
MO Center= -1.4D+00, 1.4D+00, -7.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.234233 8 C s 68 6.499360 3 C s
159 -5.656189 6 C s 43 -5.276919 2 O s
74 5.164328 3 C py 188 4.692743 7 C s
72 -4.494374 3 C s 126 -4.395454 5 C s
160 3.828993 6 C px 157 3.678021 6 C py
Vector 167 Occ=0.000000D+00 E= 1.241489D+00
MO Center= -1.1D+00, 9.1D-01, -6.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.459211 8 C s 159 -3.287537 6 C s
68 3.047616 3 C s 184 2.532387 7 C s
72 -2.500249 3 C s 188 2.502058 7 C s
160 2.381447 6 C px 274 -2.328628 10 S s
126 1.963449 5 C s 161 -1.953739 6 C py
Vector 168 Occ=0.000000D+00 E= 1.259578D+00
MO Center= -2.1D-01, 7.7D-01, -6.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.008206 3 C s 97 -16.783815 4 C s
213 -15.078847 8 C s 155 -14.990125 6 C s
184 14.006998 7 C s 126 11.738364 5 C s
127 -7.367026 5 C px 156 7.023360 6 C px
186 6.302768 7 C py 99 5.972434 4 C py
Vector 169 Occ=0.000000D+00 E= 1.267613D+00
MO Center= -9.0D-01, 1.0D+00, -5.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.609104 5 C s 159 -11.625237 6 C s
184 11.187713 7 C s 155 -9.838765 6 C s
68 9.587243 3 C s 97 -8.756917 4 C s
217 8.603458 8 C s 157 -6.724473 6 C py
186 6.576814 7 C py 102 5.780438 4 C px
Vector 170 Occ=0.000000D+00 E= 1.281995D+00
MO Center= -1.9D+00, 9.5D-01, -1.1D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -7.306941 8 C s 184 7.171787 7 C s
72 6.238511 3 C s 246 3.336795 9 O s
155 -3.130667 6 C s 274 -3.040923 10 S s
161 -2.967434 6 C py 186 2.967974 7 C py
126 2.856792 5 C s 69 -2.792247 3 C px
Vector 171 Occ=0.000000D+00 E= 1.304320D+00
MO Center= -4.7D-01, -9.2D-02, -2.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.013162 7 C s 126 18.284354 5 C s
155 -16.067945 6 C s 97 -14.307696 4 C s
68 9.376247 3 C s 213 -9.270655 8 C s
186 7.797030 7 C py 99 7.181065 4 C py
214 -6.879241 8 C px 39 6.765331 2 O s
Vector 172 Occ=0.000000D+00 E= 1.308095D+00
MO Center= -6.6D-01, 2.2D-01, -2.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 32.349854 8 C s 155 28.080152 6 C s
97 25.978407 4 C s 126 -25.998322 5 C s
184 -24.878120 7 C s 68 -24.610959 3 C s
186 -12.181540 7 C py 70 11.415245 3 C py
99 -11.064116 4 C py 214 10.535076 8 C px
Vector 173 Occ=0.000000D+00 E= 1.321322D+00
MO Center= -5.1D-01, 4.5D-01, -4.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.291760 8 C s 126 5.889594 5 C s
68 3.340340 3 C s 214 -2.790408 8 C px
155 -2.628123 6 C s 128 -2.484761 5 C py
246 -2.426070 9 O s 157 -2.402161 6 C py
187 -2.007905 7 C pz 10 1.964839 1 C s
Vector 174 Occ=0.000000D+00 E= 1.331962D+00
MO Center= 5.1D-03, 1.2D-01, 8.6D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.808659 4 C s 184 -16.307926 7 C s
155 10.022060 6 C s 213 7.010803 8 C s
99 -6.137476 4 C py 156 -5.460301 6 C px
68 -5.405067 3 C s 186 -5.031967 7 C py
159 4.342609 6 C s 126 -4.255848 5 C s
Vector 175 Occ=0.000000D+00 E= 1.354392D+00
MO Center= -1.0D+00, 2.5D-01, -5.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -16.688031 5 C s 72 15.421005 3 C s
217 -12.827939 8 C s 213 10.967810 8 C s
155 10.756137 6 C s 97 8.350849 4 C s
188 -8.236648 7 C s 99 -6.130745 4 C py
127 6.070497 5 C px 68 -5.896006 3 C s
Vector 176 Occ=0.000000D+00 E= 1.368953D+00
MO Center= -6.6D-01, 4.8D-01, -4.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.765192 7 C s 213 2.698415 8 C s
159 2.672237 6 C s 97 1.729051 4 C s
101 -1.638941 4 C s 98 1.612670 4 C px
10 -1.550904 1 C s 156 -1.539607 6 C px
68 -1.496135 3 C s 155 1.441873 6 C s
Vector 177 Occ=0.000000D+00 E= 1.373214D+00
MO Center= -1.3D+00, 2.6D-01, -9.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.491816 5 C s 217 4.574799 8 C s
213 -4.438531 8 C s 72 -4.352481 3 C s
159 -4.216572 6 C s 155 -3.836198 6 C s
98 -2.590732 4 C px 218 2.570648 8 C px
188 2.325340 7 C s 127 -2.290277 5 C px
Vector 178 Occ=0.000000D+00 E= 1.379374D+00
MO Center= -1.4D-01, -3.5D-02, 9.5D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.552394 4 C s 126 -9.864451 5 C s
184 -8.090282 7 C s 213 7.816967 8 C s
155 -5.784299 6 C s 214 4.860057 8 C px
10 -4.553494 1 C s 99 -4.152318 4 C py
242 3.759196 9 O s 216 3.430888 8 C pz
Vector 179 Occ=0.000000D+00 E= 1.382029D+00
MO Center= -4.1D-01, 5.8D-02, -2.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.604458 6 C s 97 -7.091226 4 C s
185 -6.742900 7 C px 10 -6.003807 1 C s
184 5.754725 7 C s 215 5.550570 8 C py
43 5.100613 2 O s 68 -5.056437 3 C s
159 4.730770 6 C s 187 -4.356336 7 C pz
Vector 180 Occ=0.000000D+00 E= 1.404499D+00
MO Center= -4.9D-01, 4.6D-01, -2.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.104848 1 C s 72 6.973923 3 C s
242 -4.372029 9 O s 217 -3.613642 8 C s
130 -3.266641 5 C s 101 3.072832 4 C s
215 -3.076065 8 C py 43 -3.022310 2 O s
185 2.811350 7 C px 188 -2.662845 7 C s
Vector 181 Occ=0.000000D+00 E= 1.413655D+00
MO Center= -4.3D-01, 4.7D-01, -1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.743261 4 C s 10 -6.765556 1 C s
14 -6.105514 1 C s 72 5.336121 3 C s
98 -5.112690 4 C px 242 5.040292 9 O s
126 4.851073 5 C s 215 4.763728 8 C py
68 -4.216534 3 C s 159 -4.090931 6 C s
Vector 182 Occ=0.000000D+00 E= 1.423822D+00
MO Center= -4.8D-01, 5.0D-01, -1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.271728 3 C s 155 -13.004867 6 C s
159 9.513022 6 C s 217 -8.325000 8 C s
97 -7.386013 4 C s 184 7.375843 7 C s
69 6.764284 3 C px 72 6.447714 3 C s
98 4.717323 4 C px 14 -4.498363 1 C s
Vector 183 Occ=0.000000D+00 E= 1.448265D+00
MO Center= -6.9D-01, 7.2D-01, -3.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.980980 3 C s 213 -9.342702 8 C s
184 7.763787 7 C s 217 6.213528 8 C s
155 -4.937739 6 C s 274 -4.296407 10 S s
72 -4.046306 3 C s 188 3.963150 7 C s
186 3.760531 7 C py 214 -3.668407 8 C px
Vector 184 Occ=0.000000D+00 E= 1.460354D+00
MO Center= -5.7D-01, 3.4D-01, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.346670 3 C s 98 5.822219 4 C px
10 5.165712 1 C s 128 -4.710479 5 C py
39 -4.352232 2 O s 100 3.785180 4 C pz
126 -3.582308 5 C s 14 3.537985 1 C s
155 -3.426350 6 C s 43 -3.357139 2 O s
Vector 185 Occ=0.000000D+00 E= 1.465242D+00
MO Center= 6.1D-01, -6.0D-01, 7.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.034292 5 C s 184 8.812271 7 C s
155 -6.674108 6 C s 274 -5.198103 10 S s
72 4.772923 3 C s 98 -4.211375 4 C px
161 -3.562480 6 C py 101 3.495033 4 C s
186 3.227257 7 C py 127 -3.158997 5 C px
Vector 186 Occ=0.000000D+00 E= 1.473760D+00
MO Center= 4.2D-01, 4.9D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.975981 6 C s 217 9.116979 8 C s
184 -8.994863 7 C s 72 -8.615290 3 C s
213 -7.154748 8 C s 10 -7.032076 1 C s
97 6.843257 4 C s 159 -6.246943 6 C s
98 -6.023792 4 C px 128 5.202530 5 C py
Vector 187 Occ=0.000000D+00 E= 1.481213D+00
MO Center= -8.9D-01, 8.1D-01, -3.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.453923 3 C s 126 19.447693 5 C s
97 -15.464294 4 C s 155 -14.569682 6 C s
184 12.900303 7 C s 213 -10.451320 8 C s
214 -9.613264 8 C px 242 -9.634940 9 O s
70 -8.617141 3 C py 215 -8.156388 8 C py
Vector 188 Occ=0.000000D+00 E= 1.492760D+00
MO Center= -8.2D-01, 5.5D-01, -5.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.667714 4 C s 217 7.525273 8 C s
72 -6.627132 3 C s 213 -6.277963 8 C s
68 -5.809874 3 C s 39 5.763178 2 O s
70 -5.394505 3 C py 184 4.925413 7 C s
188 4.861656 7 C s 155 -3.526465 6 C s
Vector 189 Occ=0.000000D+00 E= 1.501210D+00
MO Center= -5.5D-01, 3.3D-01, -3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.097936 6 C s 184 -14.662162 7 C s
68 -12.162076 3 C s 126 -11.022175 5 C s
213 8.904547 8 C s 70 8.842621 3 C py
214 7.705063 8 C px 186 -6.401928 7 C py
242 5.623441 9 O s 216 5.394615 8 C pz
Vector 190 Occ=0.000000D+00 E= 1.510277D+00
MO Center= 5.9D-01, -4.1D-01, 3.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.713347 7 C s 155 -9.531382 6 C s
68 9.441886 3 C s 126 6.604719 5 C s
97 -6.171921 4 C s 274 5.868194 10 S s
156 4.931623 6 C px 185 4.094390 7 C px
72 -3.595007 3 C s 161 3.416851 6 C py
Vector 191 Occ=0.000000D+00 E= 1.518779D+00
MO Center= -1.7D-01, 1.7D-01, 7.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.567316 4 C s 213 -7.230331 8 C s
126 -7.043707 5 C s 72 -6.288740 3 C s
217 4.779991 8 C s 155 4.417181 6 C s
99 -3.924629 4 C py 127 3.808977 5 C px
185 -3.245312 7 C px 128 -3.013701 5 C py
Vector 192 Occ=0.000000D+00 E= 1.531570D+00
MO Center= -3.4D-01, 1.0D+00, -1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.325522 7 C s 155 -10.708979 6 C s
72 -9.758270 3 C s 97 8.209823 4 C s
101 -7.119140 4 C s 132 6.326324 5 C py
130 5.551263 5 C s 14 -5.470922 1 C s
213 -5.410334 8 C s 159 4.922094 6 C s
Vector 193 Occ=0.000000D+00 E= 1.533663D+00
MO Center= -1.5D-02, 5.3D-01, -6.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.207501 4 C s 213 -11.494715 8 C s
126 -8.670380 5 C s 155 6.990046 6 C s
99 -5.983677 4 C py 127 5.877288 5 C px
128 -4.804476 5 C py 39 -3.968699 2 O s
156 -3.955208 6 C px 98 3.510495 4 C px
Vector 194 Occ=0.000000D+00 E= 1.558516D+00
MO Center= 2.4D-01, 6.5D-01, 1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.673876 5 C s 155 -16.755800 6 C s
217 -13.134903 8 C s 72 11.174718 3 C s
159 10.531349 6 C s 68 -9.222985 3 C s
74 -7.129079 3 C py 188 -6.640028 7 C s
157 -6.419725 6 C py 128 -5.019950 5 C py
Vector 195 Occ=0.000000D+00 E= 1.576337D+00
MO Center= -7.1D-01, 1.4D-01, -3.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.477142 3 C s 97 -16.098436 4 C s
126 11.451656 5 C s 72 -11.281665 3 C s
217 10.882884 8 C s 157 -9.486229 6 C py
214 -8.796298 8 C px 69 8.093380 3 C px
128 -7.496633 5 C py 213 -7.107912 8 C s
Vector 196 Occ=0.000000D+00 E= 1.581736D+00
MO Center= -2.3D+00, 1.4D+00, -1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.840528 3 C s 217 6.926226 8 C s
97 -6.309695 4 C s 159 -6.316514 6 C s
72 -4.751682 3 C s 320 -3.639488 13 H s
188 3.560257 7 C s 74 3.316645 3 C py
13 -3.131348 1 C pz 126 3.124286 5 C s
Vector 197 Occ=0.000000D+00 E= 1.599151D+00
MO Center= -1.6D+00, 1.4D+00, -8.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.184878 6 C s 217 -8.765406 8 C s
74 -6.971284 3 C py 126 6.465834 5 C s
97 -5.944496 4 C s 102 -5.775989 4 C px
128 -5.409626 5 C py 98 5.380540 4 C px
132 5.168226 5 C py 101 -5.130576 4 C s
Vector 198 Occ=0.000000D+00 E= 1.605733D+00
MO Center= 8.2D-02, 6.0D-01, 7.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.647818 3 C s 126 -8.470109 5 C s
217 6.414547 8 C s 159 -5.450655 6 C s
14 -5.245310 1 C s 215 -4.583851 8 C py
184 -4.514790 7 C s 155 4.311477 6 C s
131 -4.072940 5 C px 214 3.934356 8 C px
Vector 199 Occ=0.000000D+00 E= 1.621322D+00
MO Center= -6.4D-01, 9.8D-01, -3.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 15.433016 3 C py 213 11.584812 8 C s
39 -10.734492 2 O s 215 8.927435 8 C py
72 -8.032748 3 C s 217 7.899751 8 C s
98 7.604860 4 C px 128 -6.833842 5 C py
10 6.544155 1 C s 43 -6.440097 2 O s
Vector 200 Occ=0.000000D+00 E= 1.640555D+00
MO Center= -7.2D-01, 5.6D-01, -4.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.564114 1 C s 126 -10.979270 5 C s
155 8.834030 6 C s 242 -7.322478 9 O s
214 -6.551329 8 C px 39 6.140767 2 O s
69 6.134519 3 C px 184 -5.614732 7 C s
216 -4.419329 8 C pz 71 4.275354 3 C pz
Vector 201 Occ=0.000000D+00 E= 1.652095D+00
MO Center= -6.5D-01, 7.2D-01, -3.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.159105 1 C s 184 -12.506359 7 C s
159 -11.266100 6 C s 213 7.467287 8 C s
43 -7.023533 2 O s 217 6.333413 8 C s
242 5.908577 9 O s 101 5.763356 4 C s
103 -5.694936 4 C py 214 5.669717 8 C px
Vector 202 Occ=0.000000D+00 E= 1.665938D+00
MO Center= 4.4D-01, 8.8D-02, 4.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.627486 6 C s 102 -3.657120 4 C px
132 3.265481 5 C py 214 3.195122 8 C px
213 3.174170 8 C s 101 -2.710988 4 C s
186 -2.575960 7 C py 267 -2.477450 10 S s
74 -2.452443 3 C py 162 2.254671 6 C pz
Vector 203 Occ=0.000000D+00 E= 1.685083D+00
MO Center= -1.8D-02, -2.5D-01, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.203398 1 C s 184 12.194678 7 C s
213 -9.438534 8 C s 159 8.455042 6 C s
267 -7.198528 10 S s 14 7.041705 1 C s
68 5.737615 3 C s 72 -4.671633 3 C s
160 4.665623 6 C px 74 -4.633088 3 C py
Vector 204 Occ=0.000000D+00 E= 1.691275D+00
MO Center= -4.3D-02, -4.9D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.923631 8 C s 155 17.737942 6 C s
184 -16.514126 7 C s 68 -11.000105 3 C s
97 8.360245 4 C s 217 7.932935 8 C s
126 -7.270767 5 C s 267 -7.286103 10 S s
159 -6.540012 6 C s 161 -5.706016 6 C py
Vector 205 Occ=0.000000D+00 E= 1.700532D+00
MO Center= -5.2D-01, 3.2D-01, -2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.933913 3 C s 97 -6.856129 4 C s
184 6.729523 7 C s 126 6.618238 5 C s
155 -6.047499 6 C s 213 -4.617961 8 C s
72 4.089317 3 C s 10 3.954264 1 C s
43 -3.378634 2 O s 157 -2.857789 6 C py
Vector 206 Occ=0.000000D+00 E= 1.713933D+00
MO Center= -1.3D-01, 1.2D-01, -9.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.660053 4 C s 213 23.627116 8 C s
184 -15.305828 7 C s 126 -15.064777 5 C s
68 -12.914221 3 C s 155 12.412787 6 C s
10 10.689799 1 C s 274 9.621574 10 S s
161 9.362324 6 C py 214 9.197847 8 C px
Vector 207 Occ=0.000000D+00 E= 1.726890D+00
MO Center= -2.3D-01, 8.0D-01, -1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.587483 7 C s 10 10.086147 1 C s
68 -6.046561 3 C s 159 -5.706413 6 C s
126 -5.049355 5 C s 6 -4.779311 1 C s
215 4.178963 8 C py 155 -4.151834 6 C s
213 -3.502019 8 C s 97 3.481418 4 C s
Vector 208 Occ=0.000000D+00 E= 1.732820D+00
MO Center= -7.8D-01, 9.9D-01, -4.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 27.774497 3 C s 213 -22.119769 8 C s
97 -21.558754 4 C s 184 19.984486 7 C s
126 18.315380 5 C s 10 15.288797 1 C s
155 -14.885484 6 C s 72 13.068267 3 C s
217 -11.183321 8 C s 69 8.866072 3 C px
Vector 209 Occ=0.000000D+00 E= 1.790556D+00
MO Center= 2.1D-02, 4.3D-03, 2.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.309576 7 C s 217 -12.565689 8 C s
155 -12.138833 6 C s 97 -11.361884 4 C s
72 10.974504 3 C s 126 10.449749 5 C s
213 -9.891242 8 C s 159 9.322818 6 C s
68 9.173963 3 C s 215 6.229433 8 C py
Vector 210 Occ=0.000000D+00 E= 1.799094D+00
MO Center= -1.9D+00, 1.6D+00, -1.1D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.502192 1 C s 6 -11.036491 1 C s
97 -10.451484 4 C s 27 -7.384683 1 C dyy
69 6.715641 3 C px 43 -6.538929 2 O s
29 -6.318354 1 C dzz 68 5.605413 3 C s
24 -5.360616 1 C dxx 98 5.326205 4 C px
Vector 211 Occ=0.000000D+00 E= 1.843932D+00
MO Center= -1.1D+00, 5.8D-01, -6.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.714619 3 C s 213 -15.165346 8 C s
70 -9.347735 3 C py 97 -9.113920 4 C s
72 8.944969 3 C s 155 -8.773253 6 C s
215 -8.677024 8 C py 126 8.290301 5 C s
184 8.089798 7 C s 242 -7.506211 9 O s
Vector 212 Occ=0.000000D+00 E= 1.859670D+00
MO Center= 7.5D-01, -4.3D-01, 4.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.449810 3 C s 126 3.982095 5 C s
213 -3.790064 8 C s 217 -3.740630 8 C s
186 3.488326 7 C py 190 3.233350 7 C py
350 3.015453 16 H s 131 2.896878 5 C px
351 2.818092 16 H s 188 -2.510496 7 C s
Vector 213 Occ=0.000000D+00 E= 1.902086D+00
MO Center= 1.3D+00, -1.2D+00, 7.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.162967 3 C s 217 -9.362192 8 C s
188 -5.395428 7 C s 160 -4.214578 6 C px
213 -3.998077 8 C s 159 3.485345 6 C s
219 -3.263830 8 C py 128 3.219477 5 C py
215 -3.190735 8 C py 74 -3.108500 3 C py
Vector 214 Occ=0.000000D+00 E= 1.940925D+00
MO Center= 6.0D-01, -1.3D+00, 3.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.111123 7 C s 155 -7.047682 6 C s
97 -5.933039 4 C s 68 5.311683 3 C s
213 -5.248668 8 C s 156 4.750020 6 C px
185 4.425475 7 C px 126 3.756500 5 C s
214 -3.748933 8 C px 242 -3.493128 9 O s
Vector 215 Occ=0.000000D+00 E= 1.964549D+00
MO Center= 5.0D-01, -9.9D-01, 2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 3.337107 10 S s 97 -2.935121 4 C s
217 -2.633700 8 C s 159 2.335684 6 C s
160 -2.270631 6 C px 161 2.180915 6 C py
200 -2.013132 7 C dxz 68 1.878498 3 C s
281 -1.744136 10 S px 184 1.552272 7 C s
Vector 216 Occ=0.000000D+00 E= 1.983595D+00
MO Center= -1.1D+00, 9.5D-02, -7.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.120968 10 S s 10 -1.746456 1 C s
97 -1.623330 4 C s 231 -1.525808 8 C dyz
14 -1.508015 1 C s 68 1.424763 3 C s
198 -1.243114 7 C dxx 39 1.234750 2 O s
126 1.177172 5 C s 70 -1.150169 3 C py
Vector 217 Occ=0.000000D+00 E= 2.038246D+00
MO Center= 9.7D-01, -8.2D-01, 6.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.165431 8 C s 184 -6.396267 7 C s
70 5.460805 3 C py 126 5.275550 5 C s
157 -5.115022 6 C py 215 4.610378 8 C py
217 4.472348 8 C s 72 -4.286798 3 C s
185 -4.210363 7 C px 128 -3.901178 5 C py
Vector 218 Occ=0.000000D+00 E= 2.068495D+00
MO Center= 4.1D-01, -1.9D-01, 2.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.901923 6 C s 274 -4.334804 10 S s
155 4.156111 6 C s 184 -4.035020 7 C s
217 -3.900384 8 C s 72 3.753633 3 C s
126 -3.429471 5 C s 157 3.034392 6 C py
340 2.698217 15 H s 142 -2.631170 5 C dxz
Vector 219 Occ=0.000000D+00 E= 2.077162D+00
MO Center= -3.6D-02, 7.4D-02, -1.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.872712 7 C s 159 -5.337378 6 C s
155 -4.528045 6 C s 274 3.920536 10 S s
68 3.864760 3 C s 213 -3.791195 8 C s
340 -2.700703 15 H s 156 2.591611 6 C px
186 2.510448 7 C py 74 2.349268 3 C py
Vector 220 Occ=0.000000D+00 E= 2.095472D+00
MO Center= 5.5D-01, 1.6D-01, 3.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.236345 6 C dxy 155 6.130147 6 C s
217 -5.309157 8 C s 184 -4.941230 7 C s
72 4.618100 3 C s 126 -3.954773 5 C s
173 3.943239 6 C dyz 141 3.811142 5 C dxy
159 3.822140 6 C s 340 -3.506742 15 H s
Vector 221 Occ=0.000000D+00 E= 2.126416D+00
MO Center= 6.1D-03, 2.1D-02, -1.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.041941 6 C dxy 213 -5.315949 8 C s
340 -4.797714 15 H s 70 -4.632358 3 C py
141 3.756622 5 C dxy 173 3.604673 6 C dyz
350 -3.617361 16 H s 199 3.472293 7 C dxy
217 -3.374635 8 C s 155 3.285246 6 C s
Vector 222 Occ=0.000000D+00 E= 2.140104D+00
MO Center= 7.6D-01, 9.6D-01, 5.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -12.356209 5 C s 97 11.407131 4 C s
68 -7.747671 3 C s 155 6.157748 6 C s
99 -5.479884 4 C py 143 -5.011048 5 C dyy
127 4.663437 5 C px 113 4.520653 4 C dxz
213 4.364003 8 C s 184 -3.972790 7 C s
Vector 223 Occ=0.000000D+00 E= 2.193870D+00
MO Center= -1.5D+00, 1.3D+00, -8.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.904305 4 C s 126 -1.751507 5 C s
26 -1.377409 1 C dxz 217 -1.241883 8 C s
68 -1.185896 3 C s 113 1.143764 4 C dxz
170 1.052695 6 C dxy 24 0.997810 1 C dxx
55 -0.930344 2 O dxz 29 -0.921973 1 C dzz
Vector 224 Occ=0.000000D+00 E= 2.252964D+00
MO Center= -6.5D-01, 3.5D-01, -4.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.047563 3 C s 97 8.949033 4 C s
184 -8.886298 7 C s 217 -8.711730 8 C s
126 -8.050821 5 C s 155 7.477814 6 C s
214 6.029845 8 C px 188 -5.685647 7 C s
70 5.158245 3 C py 43 -5.029279 2 O s
Vector 225 Occ=0.000000D+00 E= 2.299240D+00
MO Center= 1.6D+00, -1.2D+00, 8.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -5.301413 15 H s 122 5.256924 5 C s
140 4.683960 5 C dxx 142 4.570784 5 C dxz
172 -4.100909 6 C dyy 114 -3.937329 4 C dyy
159 3.927429 6 C s 93 -3.506427 4 C s
169 -3.318586 6 C dxx 330 3.176350 14 H s
Vector 226 Occ=0.000000D+00 E= 2.353030D+00
MO Center= 8.7D-01, -6.1D-01, 4.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.076838 15 H s 114 3.532246 4 C dyy
140 -3.229769 5 C dxx 330 -3.133041 14 H s
142 -3.075098 5 C dxz 126 2.941810 5 C s
122 -2.848011 5 C s 39 -2.768624 2 O s
97 -2.506365 4 C s 10 2.230620 1 C s
Vector 227 Occ=0.000000D+00 E= 2.375159D+00
MO Center= 6.5D-01, -5.9D-01, 3.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.403890 3 C s 39 4.171629 2 O s
217 -3.724006 8 C s 201 -3.569709 7 C dyy
350 3.098157 16 H s 180 -3.059546 7 C s
227 2.671522 8 C dxx 188 -2.293852 7 C s
155 -2.148784 6 C s 229 2.075339 8 C dxz
Vector 228 Occ=0.000000D+00 E= 2.386038D+00
MO Center= -1.2D+00, 4.1D-01, -7.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.242799 3 C s 39 2.807201 2 O s
86 2.290101 3 C dyz 229 2.185534 8 C dxz
217 -2.111373 8 C s 232 1.660618 8 C dzz
330 -1.602544 14 H s 114 1.578142 4 C dyy
188 -1.529223 7 C s 231 1.445582 8 C dyz
Vector 229 Occ=0.000000D+00 E= 2.390601D+00
MO Center= 2.0D+00, -1.6D+00, 1.1D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.738723 6 C s 10 -2.482425 1 C s
97 -2.480918 4 C s 39 2.464041 2 O s
126 2.374223 5 C s 213 -2.123304 8 C s
155 2.082552 6 C s 128 2.038836 5 C py
72 -1.877378 3 C s 132 1.854797 5 C py
Vector 230 Occ=0.000000D+00 E= 2.398825D+00
MO Center= -1.0D-01, 4.8D-01, -6.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 6.378243 4 C dyy 330 -6.340386 14 H s
72 5.715508 3 C s 340 4.414180 15 H s
93 3.900735 4 C s 142 -3.411095 5 C dxz
140 -3.028987 5 C dxx 101 2.896935 4 C s
213 2.835148 8 C s 83 2.717461 3 C dxy
Vector 231 Occ=0.000000D+00 E= 2.466349D+00
MO Center= 2.1D+00, -1.9D+00, 1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.404284 7 C s 213 -5.597297 8 C s
156 4.426571 6 C px 159 -3.997761 6 C s
217 3.378353 8 C s 158 3.350143 6 C pz
70 -3.187177 3 C py 155 -2.929917 6 C s
128 2.872321 5 C py 72 -2.681455 3 C s
Vector 232 Occ=0.000000D+00 E= 2.511592D+00
MO Center= 2.1D+00, -1.9D+00, 1.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.907742 5 C s 184 -4.180079 7 C s
213 2.644358 8 C s 97 -2.571914 4 C s
157 -2.075291 6 C py 293 -1.626011 10 S dxx
122 -1.575931 5 C s 214 1.443445 8 C px
281 1.422636 10 S px 140 -1.381288 5 C dxx
Vector 233 Occ=0.000000D+00 E= 2.532520D+00
MO Center= -2.3D-01, 5.0D-01, -1.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.703433 2 O s 159 5.154421 6 C s
230 3.272084 8 C dyy 350 -3.173478 16 H s
85 -3.131954 3 C dyy 201 2.976006 7 C dyy
122 -2.854707 5 C s 93 2.796729 4 C s
103 2.749670 4 C py 83 -2.619636 3 C dxy
Vector 234 Occ=0.000000D+00 E= 2.584450D+00
MO Center= -6.2D-01, 2.8D-02, -3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.554808 3 C dxy 39 4.494866 2 O s
159 3.449512 6 C s 86 2.933231 3 C dyz
157 -2.866828 6 C py 217 -2.876849 8 C s
229 2.829242 8 C dxz 230 -2.750955 8 C dyy
201 -2.693151 7 C dyy 200 2.579092 7 C dxz
Vector 235 Occ=0.000000D+00 E= 2.687851D+00
MO Center= -2.3D-01, 3.6D-01, -1.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.965737 2 O s 70 -3.219963 3 C py
72 2.970392 3 C s 41 -2.886259 2 O py
155 2.848581 6 C s 64 -2.782790 3 C s
350 -2.753160 16 H s 242 -2.620825 9 O s
82 -2.480043 3 C dxx 84 -2.364900 3 C dxz
Vector 236 Occ=0.000000D+00 E= 2.727205D+00
MO Center= -1.1D+00, 6.8D-01, -6.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.218415 6 C s 97 5.160444 4 C s
126 -4.545126 5 C s 83 -4.290464 3 C dxy
330 4.166888 14 H s 184 -4.089725 7 C s
68 -3.729245 3 C s 114 -3.706934 4 C dyy
340 -3.687802 15 H s 213 3.433397 8 C s
Vector 237 Occ=0.000000D+00 E= 2.743332D+00
MO Center= -1.4D+00, 1.3D+00, -8.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.959929 3 C s 97 -5.585459 4 C s
68 4.900714 3 C s 330 -4.562527 14 H s
83 4.500869 3 C dxy 114 4.414540 4 C dyy
213 -4.154470 8 C s 184 4.068952 7 C s
340 3.795719 15 H s 155 -3.690814 6 C s
Vector 238 Occ=0.000000D+00 E= 2.792646D+00
MO Center= 5.3D-01, -6.5D-01, 5.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.534721 10 S s 267 2.373695 10 S s
161 2.232030 6 C py 160 -2.054588 6 C px
126 1.951593 5 C s 360 -1.759432 17 H s
184 -1.584058 7 C s 242 1.582588 9 O s
73 -1.392450 3 C px 155 -1.367900 6 C s
Vector 239 Occ=0.000000D+00 E= 2.807862D+00
MO Center= 5.9D-01, -1.2D+00, 7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.598695 3 C s 126 -3.527670 5 C s
360 2.798840 17 H s 267 -2.651361 10 S s
184 2.519311 7 C s 157 2.344672 6 C py
217 -2.350232 8 C s 156 2.224215 6 C px
97 2.172843 4 C s 242 -1.892877 9 O s
Vector 240 Occ=0.000000D+00 E= 2.822841D+00
MO Center= -9.3D-01, -6.3D-01, -4.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.767981 9 O s 214 4.119666 8 C px
274 -3.574852 10 S s 217 3.171320 8 C s
330 -2.878571 14 H s 114 2.692808 4 C dyy
83 2.650943 3 C dxy 161 -2.600825 6 C py
160 2.545618 6 C px 244 2.540493 9 O py
Vector 241 Occ=0.000000D+00 E= 2.846762D+00
MO Center= -1.5D+00, 1.1D-02, -9.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.354678 9 O s 68 -7.619892 3 C s
228 -5.961631 8 C dxy 214 5.924689 8 C px
83 -5.437145 3 C dxy 184 -4.650725 7 C s
243 4.613757 9 O px 39 -4.448527 2 O s
159 -4.305626 6 C s 97 4.156991 4 C s
Vector 242 Occ=0.000000D+00 E= 2.987454D+00
MO Center= 8.0D-01, 3.8D-01, 5.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.569974 10 S s 14 -1.207180 1 C s
360 -1.212027 17 H s 157 -1.188066 6 C py
156 -1.140756 6 C px 161 1.130151 6 C py
96 1.043616 4 C pz 154 -0.978873 6 C pz
162 -0.953090 6 C pz 185 -0.918621 7 C px
Vector 243 Occ=0.000000D+00 E= 3.009376D+00
MO Center= 8.4D-01, 2.1D-01, 5.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.263588 10 S s 125 1.232034 5 C pz
155 1.052234 6 C s 340 -1.041723 15 H s
126 -0.942110 5 C s 121 -0.827753 5 C pz
170 0.788239 6 C dxy 183 -0.728856 7 C pz
300 -0.698177 11 H s 140 0.677496 5 C dxx
Vector 244 Occ=0.000000D+00 E= 3.021823D+00
MO Center= -1.6D+00, 2.0D+00, -9.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.783056 3 C s 300 -5.197896 11 H s
217 -5.112613 8 C s 188 -3.257859 7 C s
12 3.124743 1 C py 274 3.106627 10 S s
6 2.880473 1 C s 69 -2.866171 3 C px
97 2.624526 4 C s 10 -2.491838 1 C s
Vector 245 Occ=0.000000D+00 E= 3.040279D+00
MO Center= -4.2D-01, 1.8D-01, -2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.698655 3 C s 68 1.196709 3 C s
67 1.092225 3 C pz 300 -1.032049 11 H s
183 -0.927912 7 C pz 217 -0.889385 8 C s
160 -0.817143 6 C px 14 -0.812337 1 C s
340 -0.770738 15 H s 73 -0.753559 3 C px
Vector 246 Occ=0.000000D+00 E= 3.062982D+00
MO Center= -4.8D-01, -2.9D-02, -2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.255852 8 C pz 274 1.196974 10 S s
213 -1.162884 8 C s 340 -1.123435 15 H s
330 -1.104220 14 H s 72 -1.091002 3 C s
99 1.086813 4 C py 97 -1.026552 4 C s
216 -0.966839 8 C pz 70 -0.953729 3 C py
Vector 247 Occ=0.000000D+00 E= 3.073820D+00
MO Center= -4.1D-01, 1.6D+00, -1.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 4.626522 14 H s 97 4.342653 4 C s
72 4.074673 3 C s 43 -3.728268 2 O s
70 3.654740 3 C py 99 -3.623914 4 C py
300 -3.410719 11 H s 39 -2.954596 2 O s
69 -2.952535 3 C px 213 2.855266 8 C s
Vector 248 Occ=0.000000D+00 E= 3.159611D+00
MO Center= -1.9D-01, 2.4D-01, -8.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.247820 8 C s 72 5.004050 3 C s
184 4.941541 7 C s 159 4.498255 6 C s
68 2.746283 3 C s 186 2.744051 7 C py
350 2.676486 16 H s 340 -2.508915 15 H s
188 -2.482437 7 C s 213 -2.480632 8 C s
Vector 249 Occ=0.000000D+00 E= 3.178084D+00
MO Center= 8.9D-02, -1.2D-01, 4.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.127523 7 C s 186 5.024918 7 C py
213 -5.001643 8 C s 68 4.354206 3 C s
214 -4.115237 8 C px 155 -3.903671 6 C s
39 3.771413 2 O s 350 3.750553 16 H s
72 2.758385 3 C s 216 -2.726302 8 C pz
Vector 250 Occ=0.000000D+00 E= 3.219196D+00
MO Center= -1.1D+00, 1.0D+00, -6.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.534833 3 C s 97 -5.938572 4 C s
39 4.184888 2 O s 10 4.101022 1 C s
99 4.095288 4 C py 217 -3.789829 8 C s
72 3.491925 3 C s 159 3.174657 6 C s
126 3.100898 5 C s 69 2.859865 3 C px
Vector 251 Occ=0.000000D+00 E= 3.238875D+00
MO Center= -5.5D-01, 7.6D-01, -2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.810614 3 C s 72 4.488519 3 C s
39 4.454010 2 O s 97 -4.131603 4 C s
217 -3.594542 8 C s 43 -3.044096 2 O s
10 2.450028 1 C s 126 2.345747 5 C s
99 2.314107 4 C py 188 -2.177813 7 C s
Vector 252 Occ=0.000000D+00 E= 3.282100D+00
MO Center= -6.5D-01, 6.6D-01, -4.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.617526 2 O s 320 2.910103 13 H s
10 -2.774756 1 C s 184 2.657811 7 C s
72 -1.832460 3 C s 213 -1.499568 8 C s
155 -1.427256 6 C s 14 1.334329 1 C s
310 1.244007 12 H s 6 -1.235984 1 C s
Vector 253 Occ=0.000000D+00 E= 3.287949D+00
MO Center= -6.8D-01, 6.3D-01, -3.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.183516 2 O s 10 -3.675860 1 C s
310 3.209443 12 H s 72 -2.700476 3 C s
320 2.695259 13 H s 242 2.273960 9 O s
246 -1.524320 9 O s 6 -1.504752 1 C s
14 1.490895 1 C s 101 -1.376857 4 C s
Vector 254 Occ=0.000000D+00 E= 3.292850D+00
MO Center= -8.6D-02, 4.5D-01, 1.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.191089 9 O s 184 -1.888100 7 C s
72 -1.646979 3 C s 217 1.589450 8 C s
213 1.574241 8 C s 97 1.392500 4 C s
126 -1.368829 5 C s 155 1.326608 6 C s
310 1.097325 12 H s 214 0.977212 8 C px
Vector 255 Occ=0.000000D+00 E= 3.304936D+00
MO Center= -2.0D+00, 1.4D+00, -1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.416716 7 C s 213 -3.758966 8 C s
126 3.227601 5 C s 242 -3.002169 9 O s
155 -2.974883 6 C s 97 -2.831883 4 C s
72 2.494940 3 C s 186 2.209846 7 C py
214 -1.715628 8 C px 217 -1.630566 8 C s
Vector 256 Occ=0.000000D+00 E= 3.311584D+00
MO Center= -1.4D+00, 1.1D+00, -6.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.416481 7 C s 242 -3.524362 9 O s
213 -3.397948 8 C s 126 3.136217 5 C s
155 -2.795388 6 C s 97 -2.520214 4 C s
72 2.134798 3 C s 186 2.115204 7 C py
274 -1.996453 10 S s 214 -1.817470 8 C px
Vector 257 Occ=0.000000D+00 E= 3.367979D+00
MO Center= -1.3D-01, 2.5D-01, -5.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.830069 5 C s 97 -6.756052 4 C s
184 4.577190 7 C s 68 4.312094 3 C s
99 3.749238 4 C py 72 3.137011 3 C s
127 -3.067218 5 C px 330 -2.665409 14 H s
122 -2.597877 5 C s 93 2.370817 4 C s
Vector 258 Occ=0.000000D+00 E= 3.417460D+00
MO Center= -9.5D-01, 4.8D-01, -5.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.231376 9 O s 213 2.750881 8 C s
155 -2.550169 6 C s 310 -2.441563 12 H s
320 -2.424495 13 H s 340 2.161362 15 H s
39 -1.977490 2 O s 6 1.907527 1 C s
14 -1.798956 1 C s 97 -1.720012 4 C s
Vector 259 Occ=0.000000D+00 E= 3.446865D+00
MO Center= -4.9D-01, 6.2D-01, -2.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.548309 8 C s 126 -2.139659 5 C s
242 1.791079 9 O s 184 -1.652705 7 C s
159 -1.600780 6 C s 155 1.430954 6 C s
274 1.255309 10 S s 186 -1.040241 7 C py
320 -0.909071 13 H s 216 0.895531 8 C pz
Vector 260 Occ=0.000000D+00 E= 3.458000D+00
MO Center= -3.1D-02, 3.2D-01, 2.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.242570 9 O s 155 4.755252 6 C s
184 -3.858220 7 C s 213 3.401534 8 C s
186 -3.053955 7 C py 214 2.097346 8 C px
39 1.968806 2 O s 68 -1.721089 3 C s
157 1.710394 6 C py 97 -1.643879 4 C s
Vector 261 Occ=0.000000D+00 E= 3.473322D+00
MO Center= 3.7D-01, 3.0D-01, 2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.594482 6 C s 217 -4.455708 8 C s
155 -4.096571 6 C s 72 4.065247 3 C s
126 3.876039 5 C s 213 -2.881544 8 C s
74 -2.643637 3 C py 68 2.438576 3 C s
330 -2.263989 14 H s 188 -2.198984 7 C s
Vector 262 Occ=0.000000D+00 E= 3.485428D+00
MO Center= -1.7D-01, 6.4D-01, -7.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.878124 3 C s 217 -6.695526 8 C s
97 -5.816076 4 C s 159 5.396034 6 C s
155 -3.459033 6 C s 188 -3.333601 7 C s
74 -3.239374 3 C py 340 2.457669 15 H s
184 2.008761 7 C s 93 1.842558 4 C s
Vector 263 Occ=0.000000D+00 E= 3.491933D+00
MO Center= 1.6D-02, -1.6D-01, 8.1D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.286091 6 C s 242 1.802009 9 O s
217 1.675264 8 C s 72 -1.649370 3 C s
68 -1.253534 3 C s 196 -0.993880 7 C dyz
185 -0.927558 7 C px 213 -0.903368 8 C s
188 0.892943 7 C s 202 0.859769 7 C dyz
Vector 264 Occ=0.000000D+00 E= 3.499036D+00
MO Center= -3.1D-01, 5.6D-02, -1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.151472 6 C s 68 -7.381663 3 C s
242 6.260722 9 O s 97 4.984304 4 C s
184 -3.445066 7 C s 10 -2.622002 1 C s
69 -2.312714 3 C px 98 -2.229129 4 C px
127 2.178423 5 C px 213 -2.115972 8 C s
Vector 265 Occ=0.000000D+00 E= 3.519392D+00
MO Center= -3.3D-01, 4.5D-01, -1.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.853474 4 C s 184 -3.574854 7 C s
242 3.445456 9 O s 213 2.750986 8 C s
10 -2.380894 1 C s 246 -1.858481 9 O s
69 -1.588036 3 C px 155 -1.340453 6 C s
171 -1.266794 6 C dxz 256 -1.193236 9 O dxx
Vector 266 Occ=0.000000D+00 E= 3.547661D+00
MO Center= 4.3D-02, 7.4D-01, 7.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.148354 4 C s 213 -3.011341 8 C s
159 2.488659 6 C s 350 2.461579 16 H s
39 -2.235071 2 O s 215 -2.211896 8 C py
217 -2.180087 8 C s 127 2.116987 5 C px
99 -2.103591 4 C py 186 1.836513 7 C py
Vector 267 Occ=0.000000D+00 E= 3.552426D+00
MO Center= 1.8D-02, 2.1D-01, 3.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.944925 7 C s 213 -1.719111 8 C s
242 -1.656782 9 O s 214 -1.375826 8 C px
186 0.883497 7 C py 156 0.813057 6 C px
69 0.769978 3 C px 159 0.762859 6 C s
70 -0.725567 3 C py 274 -0.697878 10 S s
Vector 268 Occ=0.000000D+00 E= 3.568963D+00
MO Center= -4.6D-01, 7.5D-01, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.931289 7 C s 97 4.545799 4 C s
213 3.662511 8 C s 155 3.542591 6 C s
68 -3.419843 3 C s 242 3.349699 9 O s
214 2.685733 8 C px 186 -2.336317 7 C py
126 -2.030558 5 C s 69 -1.712074 3 C px
Vector 269 Occ=0.000000D+00 E= 3.571284D+00
MO Center= -1.7D-01, 1.5D-01, -7.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.837110 7 C s 242 -6.495819 9 O s
213 -5.985482 8 C s 97 -5.647259 4 C s
214 -5.377891 8 C px 186 5.309403 7 C py
155 -4.992581 6 C s 68 3.602120 3 C s
216 -3.583622 8 C pz 159 -2.807806 6 C s
Vector 270 Occ=0.000000D+00 E= 3.579122D+00
MO Center= -2.3D-01, 2.9D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.790310 4 C s 71 -0.988125 3 C pz
72 0.897024 3 C s 225 -0.898153 8 C dyz
80 0.880769 3 C dyz 231 0.876598 8 C dyz
184 -0.736253 7 C s 98 -0.719189 4 C px
10 -0.671073 1 C s 202 -0.640426 7 C dyz
Vector 271 Occ=0.000000D+00 E= 3.622313D+00
MO Center= 1.8D-01, 2.1D-03, 1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.251677 5 C s 97 -4.349712 4 C s
213 -3.545955 8 C s 39 3.445472 2 O s
155 -2.668240 6 C s 70 -2.330921 3 C py
214 -2.326949 8 C px 159 -2.248521 6 C s
242 -2.012354 9 O s 122 -1.893672 5 C s
Vector 272 Occ=0.000000D+00 E= 3.639507D+00
MO Center= -1.5D+00, 1.3D+00, -8.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.975378 8 C s 126 -8.300625 5 C s
39 -8.031543 2 O s 155 6.666555 6 C s
184 -6.519145 7 C s 68 -6.379891 3 C s
97 6.086105 4 C s 242 5.798469 9 O s
99 -4.591244 4 C py 70 4.393498 3 C py
Vector 273 Occ=0.000000D+00 E= 3.684304D+00
MO Center= -1.1D+00, 6.6D-01, -6.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.073596 8 C s 126 -5.027550 5 C s
39 4.444871 2 O s 155 4.076555 6 C s
68 -3.546419 3 C s 184 -3.158745 7 C s
159 2.889627 6 C s 350 -2.901560 16 H s
97 2.502105 4 C s 217 -2.497266 8 C s
Vector 274 Occ=0.000000D+00 E= 3.691815D+00
MO Center= -2.1D+00, 1.5D+00, -1.2D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.478292 8 C s 310 -3.393099 12 H s
9 2.627828 1 C pz 320 2.551306 13 H s
70 2.113075 3 C py 126 -1.903670 5 C s
13 1.887979 1 C pz 28 -1.874765 1 C dyz
7 -1.796288 1 C px 184 -1.645972 7 C s
Vector 275 Occ=0.000000D+00 E= 3.699481D+00
MO Center= -2.0D-01, 1.6D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.214907 6 C s 70 -4.736503 3 C py
39 3.908099 2 O s 217 -3.568961 8 C s
74 -3.304316 3 C py 43 3.254639 2 O s
157 2.901218 6 C py 242 -2.612284 9 O s
102 -2.464618 4 C px 99 2.443077 4 C py
Vector 276 Occ=0.000000D+00 E= 3.711889D+00
MO Center= 2.6D-01, 2.1D-01, 1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.108566 6 C s 126 1.064439 5 C s
39 0.933224 2 O s 97 -0.870752 4 C s
115 -0.858568 4 C dyz 232 -0.824975 8 C dzz
229 -0.791947 8 C dxz 310 0.791029 12 H s
129 -0.719816 5 C pz 140 -0.705153 5 C dxx
Vector 277 Occ=0.000000D+00 E= 3.719713D+00
MO Center= 1.5D-01, 1.5D-01, 1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.138176 8 C dxy 155 -0.952328 6 C s
68 0.939502 3 C s 138 0.846517 5 C dyz
225 0.822436 8 C dyz 70 0.785656 3 C py
231 -0.783534 8 C dyz 97 -0.773189 4 C s
144 -0.717203 5 C dyz 83 0.706111 3 C dxy
Vector 278 Occ=0.000000D+00 E= 3.740721D+00
MO Center= 5.1D-02, 3.8D-01, 7.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.100035 4 C s 68 14.452164 3 C s
126 10.851818 5 C s 155 -9.488169 6 C s
184 7.571241 7 C s 99 5.625962 4 C py
213 -5.601717 8 C s 69 5.101919 3 C px
214 -4.595493 8 C px 127 -4.183999 5 C px
Vector 279 Occ=0.000000D+00 E= 3.762264D+00
MO Center= 2.3D-01, 1.0D-01, 1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.423021 3 C s 97 -4.581291 4 C s
213 -3.529920 8 C s 126 2.885460 5 C s
155 -2.656311 6 C s 184 2.538181 7 C s
186 2.004003 7 C py 10 1.502192 1 C s
98 1.429125 4 C px 214 -1.411331 8 C px
Vector 280 Occ=0.000000D+00 E= 3.767014D+00
MO Center= -1.0D-01, 3.1D-01, -3.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.928600 3 C s 155 3.754229 6 C s
184 -3.591201 7 C s 68 2.894592 3 C s
217 -2.814183 8 C s 10 2.268742 1 C s
126 -1.941225 5 C s 160 -1.864320 6 C px
330 -1.846021 14 H s 188 -1.801717 7 C s
Vector 281 Occ=0.000000D+00 E= 3.775514D+00
MO Center= -3.4D-02, 4.0D-01, 2.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.314914 6 C s 126 7.062270 5 C s
157 -2.827866 6 C py 72 -2.602423 3 C s
159 -2.424273 6 C s 217 2.426173 8 C s
97 -2.367166 4 C s 184 2.272108 7 C s
128 -2.248918 5 C py 127 -2.191768 5 C px
Vector 282 Occ=0.000000D+00 E= 3.783013D+00
MO Center= -3.7D-02, 3.7D-01, 4.1D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -12.084294 6 C s 126 11.562572 5 C s
97 -7.035834 4 C s 184 7.035972 7 C s
68 6.832214 3 C s 213 -5.641965 8 C s
157 -4.183682 6 C py 99 4.133814 4 C py
72 -3.981499 3 C s 186 3.858867 7 C py
Vector 283 Occ=0.000000D+00 E= 3.825605D+00
MO Center= -9.0D-02, 5.5D-01, -1.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.503395 8 C s 68 -5.219100 3 C s
184 -4.909360 7 C s 340 -4.201584 15 H s
217 -3.967187 8 C s 330 3.915294 14 H s
39 -3.519538 2 O s 155 3.126062 6 C s
10 2.883907 1 C s 70 2.806453 3 C py
Vector 284 Occ=0.000000D+00 E= 3.851180D+00
MO Center= -1.3D+00, 9.5D-01, -7.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.899635 2 O s 72 5.707907 3 C s
155 -5.446949 6 C s 68 5.374282 3 C s
184 5.328554 7 C s 213 -5.343120 8 C s
126 5.300558 5 C s 97 -4.636192 4 C s
70 -4.185865 3 C py 242 -4.083163 9 O s
Vector 285 Occ=0.000000D+00 E= 3.860967D+00
MO Center= -1.5D-01, 3.0D-01, -4.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.938317 3 C s 213 -5.956539 8 C s
155 -5.189383 6 C s 126 5.158758 5 C s
184 4.962727 7 C s 97 -4.309947 4 C s
72 3.714525 3 C s 39 3.220282 2 O s
214 -2.954182 8 C px 70 -2.737037 3 C py
Vector 286 Occ=0.000000D+00 E= 3.894217D+00
MO Center= 1.3D-01, -3.1D-01, 3.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.791867 8 C s 126 -5.496815 5 C s
68 -5.268969 3 C s 70 4.911130 3 C py
97 4.763451 4 C s 155 4.644815 6 C s
217 3.988596 8 C s 184 -3.939780 7 C s
274 -3.321300 10 S s 39 -3.267706 2 O s
Vector 287 Occ=0.000000D+00 E= 3.901538D+00
MO Center= 1.3D+00, -2.2D+00, 1.6D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.764138 8 C s 159 6.433691 6 C s
217 -4.816082 8 C s 184 4.738314 7 C s
68 4.378754 3 C s 97 -4.109934 4 C s
155 -3.478589 6 C s 126 3.307040 5 C s
101 -2.839545 4 C s 74 -2.438111 3 C py
Vector 288 Occ=0.000000D+00 E= 3.918117D+00
MO Center= 3.7D-01, -1.6D-01, 4.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -2.489112 10 S s 126 2.424292 5 C s
160 1.769802 6 C px 157 -1.727414 6 C py
159 1.656699 6 C s 274 -1.596585 10 S s
161 -1.552734 6 C py 266 -1.390507 10 S s
231 -1.278795 8 C dyz 144 1.120076 5 C dyz
Vector 289 Occ=0.000000D+00 E= 3.927796D+00
MO Center= 3.7D-01, -4.9D-01, 4.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.734010 10 S s 68 3.013511 3 C s
266 2.422062 10 S s 184 1.951021 7 C s
159 -1.908569 6 C s 213 -1.739061 8 C s
14 -1.557589 1 C s 160 -1.500610 6 C px
157 1.465462 6 C py 228 1.385206 8 C dxy
Vector 290 Occ=0.000000D+00 E= 3.954131D+00
MO Center= 5.5D-01, -3.7D-01, 4.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.904441 8 C s 217 3.596997 8 C s
184 -3.505075 7 C s 14 -2.699826 1 C s
155 2.653487 6 C s 122 2.560411 5 C s
143 2.487706 5 C dyy 98 -2.364371 4 C px
274 -2.299770 10 S s 156 -2.281873 6 C px
Vector 291 Occ=0.000000D+00 E= 3.966714D+00
MO Center= -2.6D+00, 1.8D+00, -1.5D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.258949 8 C s 159 -0.999415 6 C s
161 -0.776564 6 C py 199 -0.757312 7 C dxy
274 -0.729731 10 S s 185 -0.689785 7 C px
160 0.677814 6 C px 305 -0.642171 11 H pz
103 -0.634897 4 C py 188 0.606087 7 C s
Vector 292 Occ=0.000000D+00 E= 3.977837D+00
MO Center= -2.2D-01, 3.8D-01, 1.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.873619 3 C s 213 -9.000431 8 C s
155 -6.857162 6 C s 184 6.800317 7 C s
97 -6.731136 4 C s 126 6.123494 5 C s
70 -4.644145 3 C py 214 -4.324612 8 C px
242 -3.817253 9 O s 186 3.668939 7 C py
Vector 293 Occ=0.000000D+00 E= 3.989935D+00
MO Center= -4.6D-01, -2.0D-01, -1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 3.833714 8 C py 126 3.273743 5 C s
10 3.114564 1 C s 184 3.072990 7 C s
70 2.920752 3 C py 155 -2.765155 6 C s
97 -2.101162 4 C s 14 2.016327 1 C s
185 -2.005986 7 C px 39 -1.790209 2 O s
Vector 294 Occ=0.000000D+00 E= 4.027728D+00
MO Center= 9.3D-02, -4.5D-01, 4.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.450073 5 C s 155 -3.664193 6 C s
242 3.083220 9 O s 97 -2.922834 4 C s
127 -2.148996 5 C px 266 2.055684 10 S s
170 1.978161 6 C dxy 172 1.804071 6 C dyy
267 1.800466 10 S s 199 1.771203 7 C dxy
Vector 295 Occ=0.000000D+00 E= 4.088074D+00
MO Center= -2.7D+00, 1.5D+00, -1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.083693 10 S s 217 -0.974902 8 C s
160 -0.801219 6 C px 323 0.774750 13 H px
161 0.653983 6 C py 326 -0.654232 13 H px
318 0.637535 12 H pz 315 -0.600852 12 H pz
68 -0.597552 3 C s 267 0.599096 10 S s
Vector 296 Occ=0.000000D+00 E= 4.101018D+00
MO Center= -4.7D-01, 7.9D-01, -2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.294677 3 C s 155 6.002551 6 C s
68 -5.418623 3 C s 213 5.365391 8 C s
217 -4.888392 8 C s 184 -4.699695 7 C s
101 3.646676 4 C s 126 -3.658132 5 C s
188 -3.459099 7 C s 97 3.413940 4 C s
Vector 297 Occ=0.000000D+00 E= 4.121802D+00
MO Center= 6.0D-01, 9.9D-01, 4.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -9.237561 8 C s 68 9.033014 3 C s
155 -8.620903 6 C s 184 7.528306 7 C s
126 6.608305 5 C s 97 -5.897986 4 C s
70 -3.892318 3 C py 72 3.309503 3 C s
215 -3.169672 8 C py 83 -3.046488 3 C dxy
Vector 298 Occ=0.000000D+00 E= 4.126037D+00
MO Center= 3.9D-01, 8.7D-01, 3.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.895366 3 C s 155 -8.737171 6 C s
213 -8.590730 8 C s 184 7.593008 7 C s
126 6.490382 5 C s 97 -5.964566 4 C s
70 -3.492356 3 C py 83 -2.919615 3 C dxy
215 -2.919907 8 C py 99 2.726454 4 C py
Vector 299 Occ=0.000000D+00 E= 4.161990D+00
MO Center= 6.4D-01, -6.9D-01, 3.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.763145 3 C s 213 -4.535143 8 C s
155 -4.441589 6 C s 184 3.760863 7 C s
126 3.316012 5 C s 97 -2.832340 4 C s
70 -1.995453 3 C py 99 1.523502 4 C py
186 1.519695 7 C py 214 -1.521762 8 C px
Vector 300 Occ=0.000000D+00 E= 4.172745D+00
MO Center= 7.8D-01, 2.3D-01, 5.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.992552 6 C px 274 -0.768787 10 S s
267 -0.724378 10 S s 217 0.649975 8 C s
266 -0.635250 10 S s 355 0.620317 16 H pz
335 -0.581579 14 H pz 72 -0.576619 3 C s
338 0.549729 14 H pz 75 0.539542 3 C pz
Vector 301 Occ=0.000000D+00 E= 4.192452D+00
MO Center= -8.2D-01, 9.9D-01, -4.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.371735 3 C s 155 -3.368658 6 C s
97 -3.027227 4 C s 64 -2.618276 3 C s
126 2.380113 5 C s 151 2.258599 6 C s
274 -2.182731 10 S s 180 -2.117735 7 C s
72 2.077669 3 C s 184 2.025527 7 C s
Vector 302 Occ=0.000000D+00 E= 4.226322D+00
MO Center= -4.0D-01, 5.6D-01, -2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.091865 4 C s 184 -8.942732 7 C s
155 7.018124 6 C s 126 -6.172248 5 C s
68 -5.324088 3 C s 213 5.060351 8 C s
114 -4.293220 4 C dyy 330 4.215483 14 H s
93 -3.434753 4 C s 340 -3.021394 15 H s
Vector 303 Occ=0.000000D+00 E= 4.243745D+00
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.012574 4 C s 126 -1.923658 5 C s
68 -1.833446 3 C s 184 -1.611074 7 C s
340 -1.561877 15 H s 10 -1.534702 1 C s
155 1.410406 6 C s 114 -1.230965 4 C dyy
159 1.206187 6 C s 213 1.201972 8 C s
Vector 304 Occ=0.000000D+00 E= 4.261519D+00
MO Center= -3.2D-01, 1.6D-01, -1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.360438 5 C s 97 -6.268585 4 C s
155 -5.912798 6 C s 184 4.675021 7 C s
159 4.418507 6 C s 213 -3.559847 8 C s
217 -2.760999 8 C s 68 2.627529 3 C s
122 -2.626469 5 C s 170 2.168441 6 C dxy
Vector 305 Occ=0.000000D+00 E= 4.275474D+00
MO Center= -5.9D-01, 5.6D-01, -2.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.022855 5 C s 97 -4.821258 4 C s
155 -3.637341 6 C s 340 3.457307 15 H s
122 -3.431209 5 C s 68 3.322383 3 C s
350 -3.233352 16 H s 201 2.790492 7 C dyy
213 -2.624003 8 C s 140 -2.570039 5 C dxx
Vector 306 Occ=0.000000D+00 E= 4.289753D+00
MO Center= 5.6D-02, -6.2D-02, 1.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.843844 6 C s 217 -4.281980 8 C s
242 -2.995689 9 O s 267 -2.848270 10 S s
184 2.779310 7 C s 266 -2.738325 10 S s
72 2.626987 3 C s 74 -2.472539 3 C py
155 -2.457434 6 C s 39 2.246958 2 O s
Vector 307 Occ=0.000000D+00 E= 4.305549D+00
MO Center= -1.3D+00, 7.5D-01, -7.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.736229 8 C s 159 -4.677784 6 C s
97 4.424471 4 C s 126 -4.134334 5 C s
72 -3.374314 3 C s 350 2.532149 16 H s
330 2.483341 14 H s 114 -2.445947 4 C dyy
188 2.450910 7 C s 39 -2.395685 2 O s
Vector 308 Occ=0.000000D+00 E= 4.322608D+00
MO Center= 1.1D+00, -1.9D-01, 9.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.548203 7 C s 97 -4.849626 4 C s
68 3.832916 3 C s 213 -3.387522 8 C s
266 3.111007 10 S s 267 3.072142 10 S s
161 2.527446 6 C py 159 2.471013 6 C s
340 -2.277600 15 H s 128 2.215295 5 C py
Vector 309 Occ=0.000000D+00 E= 4.359306D+00
MO Center= 4.5D-01, -6.1D-02, 3.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.214056 6 C s 126 7.729025 5 C s
184 6.507775 7 C s 97 -5.706762 4 C s
213 -5.273486 8 C s 180 -4.809064 7 C s
93 4.697779 4 C s 122 -4.678564 5 C s
72 4.586483 3 C s 151 4.586186 6 C s
Vector 310 Occ=0.000000D+00 E= 4.395877D+00
MO Center= -3.0D-01, -3.7D-02, -1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.517788 6 C s 217 4.241432 8 C s
159 -3.926634 6 C s 39 3.772340 2 O s
70 -2.934375 3 C py 213 -2.855379 8 C s
184 -2.504682 7 C s 72 -2.372824 3 C s
185 -2.248460 7 C px 340 -2.247324 15 H s
Vector 311 Occ=0.000000D+00 E= 4.428609D+00
MO Center= -1.8D+00, 1.0D+00, -9.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.398182 1 C s 155 3.917259 6 C s
72 3.451468 3 C s 39 -3.087682 2 O s
43 -3.084748 2 O s 14 2.646255 1 C s
126 -2.385329 5 C s 215 2.355712 8 C py
101 2.098038 4 C s 130 -1.892638 5 C s
Vector 312 Occ=0.000000D+00 E= 4.467987D+00
MO Center= 2.2D-01, 1.2D-01, 2.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.323474 4 C s 217 -5.833791 8 C s
72 5.735667 3 C s 68 -5.698744 3 C s
155 -3.423096 6 C s 93 -3.353865 4 C s
201 3.091682 7 C dyy 340 -3.084778 15 H s
188 -3.064871 7 C s 350 -2.889678 16 H s
Vector 313 Occ=0.000000D+00 E= 4.490682D+00
MO Center= 7.9D-01, 1.2D+00, 5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -5.745586 5 C py 98 5.704563 4 C px
184 -5.135682 7 C s 70 4.865810 3 C py
72 -3.860751 3 C s 100 3.643639 4 C pz
157 -3.572087 6 C py 156 -3.552632 6 C px
185 -3.128409 7 C px 215 2.908061 8 C py
Vector 314 Occ=0.000000D+00 E= 4.553586D+00
MO Center= -6.6D-02, -4.8D-01, -6.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.626721 8 C s 340 -5.112872 15 H s
142 4.496945 5 C dxz 72 4.288347 3 C s
159 -4.163115 6 C s 114 -3.865644 4 C dyy
330 3.865263 14 H s 141 3.384598 5 C dxy
101 3.288811 4 C s 185 3.205406 7 C px
Vector 315 Occ=0.000000D+00 E= 4.586231D+00
MO Center= 3.3D-01, -1.4D-02, 2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 4.410526 14 H s 114 -3.833234 4 C dyy
155 3.849030 6 C s 72 -3.481703 3 C s
170 -3.187475 6 C dxy 215 3.128077 8 C py
340 -3.121724 15 H s 69 2.862337 3 C px
185 -2.842749 7 C px 83 -2.770702 3 C dxy
Vector 316 Occ=0.000000D+00 E= 4.647139D+00
MO Center= -1.4D+00, 1.1D+00, -8.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.301279 8 C s 83 3.851211 3 C dxy
70 3.812042 3 C py 10 3.688273 1 C s
228 3.053741 8 C dxy 215 2.969113 8 C py
230 -2.963749 8 C dyy 72 2.624283 3 C s
170 -2.489518 6 C dxy 86 2.449449 3 C dyz
Vector 317 Occ=0.000000D+00 E= 4.725603D+00
MO Center= -7.0D-01, 1.0D+00, -3.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.513944 3 C s 83 -4.855666 3 C dxy
230 4.748050 8 C dyy 93 4.423092 4 C s
122 -4.048159 5 C s 98 3.883504 4 C px
209 3.870666 8 C s 97 -3.809711 4 C s
64 -3.620428 3 C s 128 -3.624458 5 C py
Vector 318 Occ=0.000000D+00 E= 4.879935D+00
MO Center= 4.2D-01, 5.7D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.275393 3 C s 217 -5.915403 8 C s
97 4.735735 4 C s 159 3.498820 6 C s
188 -3.316633 7 C s 184 -3.183432 7 C s
350 2.951468 16 H s 83 2.739084 3 C dxy
160 -2.396939 6 C px 330 -2.379316 14 H s
Vector 319 Occ=0.000000D+00 E= 4.930893D+00
MO Center= 2.9D-01, 6.3D-02, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.518301 15 H s 68 3.598604 3 C s
142 -3.454489 5 C dxz 141 -3.088224 5 C dxy
330 -2.777492 14 H s 114 2.483090 4 C dyy
126 -2.335555 5 C s 43 -2.300919 2 O s
213 2.155421 8 C s 155 -2.127181 6 C s
Vector 320 Occ=0.000000D+00 E= 5.131323D+00
MO Center= 4.1D-01, 9.6D-03, 2.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.714341 6 C s 217 -3.478125 8 C s
74 -2.555476 3 C py 161 2.331902 6 C py
68 2.289964 3 C s 103 2.299784 4 C py
201 2.258226 7 C dyy 274 2.205883 10 S s
170 2.075154 6 C dxy 184 2.000286 7 C s
Vector 321 Occ=0.000000D+00 E= 5.173205D+00
MO Center= -2.6D+00, 1.6D+00, -1.5D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.183672 1 C pz 22 -1.102130 1 C dyz
72 -1.095173 3 C s 310 -0.822497 12 H s
325 0.728014 13 H pz 320 0.705684 13 H s
217 0.654088 8 C s 7 -0.627093 1 C px
19 0.622707 1 C dxy 313 -0.580787 12 H px
Vector 322 Occ=0.000000D+00 E= 5.207667D+00
MO Center= -1.5D+00, 2.0D+00, -9.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.411832 3 C s 38 1.267966 2 O pz
42 -1.016009 2 O pz 34 -0.990375 2 O pz
217 -0.979465 8 C s 75 -0.712992 3 C pz
188 -0.706323 7 C s 36 -0.702270 2 O px
160 -0.668744 6 C px 46 0.659549 2 O pz
Vector 323 Occ=0.000000D+00 E= 5.229755D+00
MO Center= -2.4D+00, 2.1D+00, -1.4D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.714596 3 C py 39 -1.603417 2 O s
8 -1.505208 1 C py 213 1.415365 8 C s
300 1.158662 11 H s 68 -1.138522 3 C s
215 1.128576 8 C py 16 1.008247 1 C py
304 -0.884458 11 H py 19 0.843743 1 C dxy
Vector 324 Occ=0.000000D+00 E= 5.235343D+00
MO Center= 3.7D-01, -3.5D-01, 2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.889014 3 C s 217 -2.614849 8 C s
188 -1.817906 7 C s 219 -1.442944 8 C py
182 -1.434514 7 C py 101 1.402551 4 C s
131 1.300627 5 C px 94 -1.204082 4 C px
211 -1.207737 8 C py 112 1.140168 4 C dxy
Vector 325 Occ=0.000000D+00 E= 5.302011D+00
MO Center= -1.4D-01, 6.5D-01, -3.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.202228 3 C s 217 -2.971658 8 C s
114 2.851343 4 C dyy 142 -2.244574 5 C dxz
340 2.229897 15 H s 330 -2.083500 14 H s
140 -2.051399 5 C dxx 83 1.963991 3 C dxy
188 -1.880368 7 C s 93 1.609174 4 C s
Vector 326 Occ=0.000000D+00 E= 5.307505D+00
MO Center= -1.2D+00, -1.5D-02, -7.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.363705 3 C s 217 -2.060491 8 C s
114 1.921502 4 C dyy 142 -1.577681 5 C dxz
83 1.565524 3 C dxy 340 1.481510 15 H s
330 -1.417022 14 H s 213 1.392121 8 C s
184 -1.322715 7 C s 140 -1.300814 5 C dxx
Vector 327 Occ=0.000000D+00 E= 5.362300D+00
MO Center= 3.3D-01, 6.4D-03, 2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.001606 3 C s 217 -3.358566 8 C s
124 2.597436 5 C py 112 2.063949 4 C dxy
188 -2.020276 7 C s 153 1.880442 6 C py
94 -1.801940 4 C px 97 -1.751151 4 C s
101 1.733160 4 C s 181 1.738711 7 C px
Vector 328 Occ=0.000000D+00 E= 5.627634D+00
MO Center= -1.6D+00, 1.5D-02, -1.0D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.226141 3 C py 72 3.458822 3 C s
215 3.250322 8 C py 217 -2.989049 8 C s
10 2.856883 1 C s 43 -2.281046 2 O s
159 2.083622 6 C s 99 -1.910265 4 C py
228 1.871639 8 C dxy 185 -1.845596 7 C px
Vector 329 Occ=0.000000D+00 E= 5.717956D+00
MO Center= -1.4D+00, 1.4D+00, -8.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.385097 4 C s 215 -3.458317 8 C py
69 -3.270457 3 C px 126 -3.010866 5 C s
184 -2.609365 7 C s 185 2.212191 7 C px
71 -2.154409 3 C pz 155 2.046134 6 C s
213 1.886611 8 C s 98 -1.834647 4 C px
Vector 330 Occ=0.000000D+00 E= 6.085074D+00
MO Center= -1.2D+00, 1.8D+00, -7.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.889215 8 C s 97 3.403147 4 C s
83 2.747371 3 C dxy 70 2.716810 3 C py
184 -2.716021 7 C s 68 -2.547845 3 C s
214 2.314271 8 C px 126 -1.953287 5 C s
159 1.826525 6 C s 86 1.749376 3 C dyz
Vector 331 Occ=0.000000D+00 E= 6.486173D+00
MO Center= -1.6D+00, -4.5D-01, -1.0D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.649826 4 C s 68 4.525806 3 C s
184 4.278961 7 C s 72 -3.825610 3 C s
155 -3.655412 6 C s 217 3.316072 8 C s
126 3.294066 5 C s 213 -3.286337 8 C s
229 -3.006858 8 C dxz 83 -2.949898 3 C dxy
Vector 332 Occ=0.000000D+00 E= 7.049516D+00
MO Center= -1.9D+00, -5.7D-01, -1.2D+00, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 1.563515 9 O dyz 251 -0.919369 9 O dxy
260 -0.823491 9 O dyz 257 0.475586 9 O dxy
159 0.448291 6 C s 231 0.441709 8 C dyz
10 0.421379 1 C s 217 -0.352101 8 C s
252 -0.348985 9 O dxz 14 0.326764 1 C s
Vector 333 Occ=0.000000D+00 E= 7.120941D+00
MO Center= -1.4D+00, 1.8D+00, -9.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.592876 2 O dyz 57 -1.038411 2 O dyz
48 -0.984914 2 O dxy 72 0.716854 3 C s
54 0.620439 2 O dxy 213 -0.604887 8 C s
28 0.564931 1 C dyz 217 -0.474622 8 C s
70 -0.446639 3 C py 39 0.406612 2 O s
Vector 334 Occ=0.000000D+00 E= 7.192854D+00
MO Center= -1.9D+00, -6.0D-01, -1.2D+00, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.872116 1 C s 230 1.740379 8 C dyy
83 -1.701038 3 C dxy 228 -1.340241 8 C dxy
64 -1.109600 3 C s 97 -1.101679 4 C s
43 -1.052841 2 O s 198 -1.042317 7 C dxx
68 1.026679 3 C s 86 -1.024225 3 C dyz
Vector 335 Occ=0.000000D+00 E= 7.199658D+00
MO Center= -1.4D+00, 1.8D+00, -9.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.963337 2 O dxz 47 -0.814473 2 O dxx
52 0.797395 2 O dzz 55 -0.671031 2 O dxz
86 0.584564 3 C dyz 58 -0.579632 2 O dzz
53 0.570434 2 O dxx 254 0.422689 9 O dyz
70 -0.414424 3 C py 26 -0.376824 1 C dxz
Vector 336 Occ=0.000000D+00 E= 7.285637D+00
MO Center= -1.8D+00, -1.5D-01, -1.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -0.800976 9 O dzz 250 0.776030 9 O dxx
252 -0.704116 9 O dxz 261 0.592642 9 O dzz
256 -0.559101 9 O dxx 258 0.508654 9 O dxz
51 -0.498207 2 O dyz 254 -0.452047 9 O dyz
227 -0.448498 8 C dxx 86 0.419504 3 C dyz
Vector 337 Occ=0.000000D+00 E= 7.319207D+00
MO Center= -1.4D+00, 2.0D+00, -8.6D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.402254 2 O s 97 -2.527236 4 C s
41 -1.748915 2 O py 93 1.606364 4 C s
84 -1.561080 3 C dxz 82 -1.461198 3 C dxx
64 -1.315224 3 C s 114 1.209979 4 C dyy
69 1.192279 3 C px 126 1.184719 5 C s
Vector 338 Occ=0.000000D+00 E= 7.516349D+00
MO Center= -1.9D+00, -3.8D-01, -1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.203466 3 C s 228 2.068731 8 C dxy
215 -1.478249 8 C py 231 1.367937 8 C dyz
10 -1.055338 1 C s 251 -1.028009 9 O dxy
83 0.975275 3 C dxy 257 0.961761 9 O dxy
69 -0.932414 3 C px 244 0.898658 9 O py
Vector 339 Occ=0.000000D+00 E= 7.622088D+00
MO Center= -1.8D+00, 1.7D-01, -1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.713699 9 O s 184 -4.189764 7 C s
68 -3.202676 3 C s 214 3.126099 8 C px
155 2.195142 6 C s 97 2.084207 4 C s
213 2.063507 8 C s 227 -2.044573 8 C dxx
216 2.022521 8 C pz 180 1.958431 7 C s
Vector 340 Occ=0.000000D+00 E= 7.699783D+00
MO Center= -1.5D+00, 1.6D+00, -9.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.117425 9 O s 39 -2.817894 2 O s
85 2.247758 3 C dyy 209 -2.158527 8 C s
68 -2.145115 3 C s 184 -2.097557 7 C s
213 2.103284 8 C s 97 1.996395 4 C s
230 -1.847404 8 C dyy 214 1.675124 8 C px
Vector 341 Occ=0.000000D+00 E= 7.746647D+00
MO Center= -1.5D+00, 1.6D+00, -9.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -4.990293 9 O s 213 -4.952362 8 C s
68 4.881762 3 C s 184 4.126843 7 C s
39 3.763244 2 O s 70 -3.757060 3 C py
214 -3.440975 8 C px 97 -3.339805 4 C s
64 -2.470726 3 C s 155 -2.427555 6 C s
Vector 342 Occ=0.000000D+00 E= 8.763652D+00
MO Center= 8.2D-01, -4.3D-03, 5.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.043007 6 C s 122 3.958336 5 C s
93 2.943073 4 C s 155 2.879292 6 C s
126 2.832015 5 C s 180 2.827515 7 C s
68 2.427821 3 C s 184 2.004604 7 C s
163 -1.865801 6 C dxx 168 -1.872041 6 C dzz
Vector 343 Occ=0.000000D+00 E= 8.879851D+00
MO Center= 2.1D-01, 4.2D-01, 1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.321594 3 C s 93 4.335115 4 C s
180 -3.367433 7 C s 155 -3.031492 6 C s
64 2.919518 3 C s 72 2.742943 3 C s
151 -2.742810 6 C s 97 2.324039 4 C s
108 -1.874375 4 C dyy 110 -1.866720 4 C dzz
Vector 344 Occ=0.000000D+00 E= 8.924574D+00
MO Center= -3.1D-01, -2.4D-02, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 4.796249 8 C s 68 3.782767 3 C s
213 3.332678 8 C s 64 2.851209 3 C s
122 -2.802339 5 C s 180 2.581445 7 C s
184 2.309386 7 C s 221 -2.171262 8 C dxx
224 -2.164521 8 C dyy 226 -2.167289 8 C dzz
Vector 345 Occ=0.000000D+00 E= 8.972869D+00
MO Center= -2.5D+00, 1.9D+00, -1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.364379 1 C s 6 5.341204 1 C s
27 -3.241416 1 C dyy 18 -3.165102 1 C dxx
21 -3.144920 1 C dyy 23 -3.155914 1 C dzz
29 -3.116744 1 C dzz 24 -3.055557 1 C dxx
43 -2.110143 2 O s 14 1.941143 1 C s
Vector 346 Occ=0.000000D+00 E= 9.075966D+00
MO Center= 1.2D-01, 1.8D-01, 9.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.731709 8 C s 126 5.086349 5 C s
68 -4.499297 3 C s 122 3.323793 5 C s
209 3.088533 8 C s 155 -2.663730 6 C s
10 -2.250970 1 C s 151 -2.139008 6 C s
184 -2.110261 7 C s 227 -2.011425 8 C dxx
Vector 347 Occ=0.000000D+00 E= 9.114828D+00
MO Center= 2.3D-01, 1.1D-01, 1.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.450011 6 C s 97 5.377640 4 C s
184 5.386768 7 C s 68 -4.642870 3 C s
155 -4.204647 6 C s 217 -3.457736 8 C s
180 3.195211 7 C s 93 2.900486 4 C s
151 -2.534179 6 C s 64 -2.399488 3 C s
Vector 348 Occ=0.000000D+00 E= 9.214888D+00
MO Center= 3.4D-01, 2.0D-01, 2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.442880 4 C s 126 7.206253 5 C s
213 -7.098304 8 C s 68 6.902882 3 C s
155 -6.696096 6 C s 184 6.614224 7 C s
159 2.557661 6 C s 122 2.257280 5 C s
93 -2.113126 4 C s 217 -1.978784 8 C s
Vector 349 Occ=0.000000D+00 E= 1.249281D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 5.259450 10 S s 267 4.534904 10 S s
264 -3.194055 10 S s 160 -3.066350 6 C px
274 2.976519 10 S s 161 2.647505 6 C py
287 -2.522102 10 S dxx 290 -2.519779 10 S dyy
292 -2.520275 10 S dzz 217 -2.463563 8 C s
Vector 350 Occ=0.000000D+00 E= 1.750534D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.383709 7 C s 273 -1.282992 10 S pz
270 1.123718 10 S pz 72 1.091593 3 C s
280 0.915268 10 S pz 217 -0.874216 8 C s
157 0.863151 6 C py 156 0.835860 6 C px
185 0.817695 7 C px 128 0.767886 5 C py
Vector 351 Occ=0.000000D+00 E= 1.761111D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.619238 5 C s 274 -1.325898 10 S s
217 1.195822 8 C s 271 1.049463 10 S px
160 1.018956 6 C px 97 -0.964076 4 C s
268 -0.912111 10 S px 272 0.896394 10 S py
72 -0.877718 3 C s 157 -0.865393 6 C py
Vector 352 Occ=0.000000D+00 E= 1.788748D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.530744 7 C s 155 -3.053548 6 C s
126 2.950182 5 C s 159 -2.878037 6 C s
213 -2.385031 8 C s 217 1.954678 8 C s
97 -1.838450 4 C s 156 1.834191 6 C px
157 -1.687661 6 C py 186 1.683947 7 C py
Vector 353 Occ=0.000000D+00 E= 1.799967D+01
MO Center= -1.5D+00, 1.4D+00, -9.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 6.523920 2 O s 39 6.303274 2 O s
238 3.792868 9 O s 242 3.453544 9 O s
50 -2.891972 2 O dyy 47 -2.857994 2 O dxx
52 -2.868490 2 O dzz 53 -2.539470 2 O dxx
58 -2.502531 2 O dzz 56 -2.426724 2 O dyy
Vector 354 Occ=0.000000D+00 E= 1.814269D+01
MO Center= -1.8D+00, 7.3D-03, -1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.662156 9 O s 238 6.329227 9 O s
213 4.872603 8 C s 39 -4.755100 2 O s
68 -4.456885 3 C s 184 -3.888952 7 C s
35 -3.633938 2 O s 214 3.080885 8 C px
97 3.056970 4 C s 72 -2.998003 3 C s
Vector 355 Occ=0.000000D+00 E= 3.489117D+01
MO Center= 4.1D-01, 1.0D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.320833 5 C s 126 3.212720 5 C s
180 3.176207 7 C s 213 3.124668 8 C s
68 3.100900 3 C s 184 2.930781 7 C s
93 2.733886 4 C s 10 2.639107 1 C s
97 2.520333 4 C s 151 2.253152 6 C s
Vector 356 Occ=0.000000D+00 E= 3.551051D+01
MO Center= -2.4D+00, 1.7D+00, -1.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.652701 1 C s 6 4.584404 1 C s
2 -4.364464 1 C s 27 -3.348132 1 C dyy
29 -3.234405 1 C dzz 24 -3.185312 1 C dxx
18 -2.670934 1 C dxx 21 -2.677582 1 C dyy
23 -2.679384 1 C dzz 1 2.444614 1 C s
Vector 357 Occ=0.000000D+00 E= 3.595566D+01
MO Center= 5.7D-01, -2.1D-01, 3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.811668 5 C s 184 -4.736411 7 C s
122 4.051022 5 C s 180 -4.005474 7 C s
118 -3.175733 5 C s 176 3.083066 7 C s
72 2.675619 3 C s 10 -2.519748 1 C s
201 2.421687 7 C dyy 140 -2.374050 5 C dxx
Vector 358 Occ=0.000000D+00 E= 3.601580D+01
MO Center= -2.0D-01, 5.4D-01, -9.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.952446 8 C s 97 -5.063093 4 C s
93 -3.972849 4 C s 209 3.696502 8 C s
184 -3.414271 7 C s 205 -3.258639 8 C s
89 3.112898 4 C s 126 3.021808 5 C s
114 2.589933 4 C dyy 227 -2.560424 8 C dxx
Vector 359 Occ=0.000000D+00 E= 3.625878D+01
MO Center= -1.2D-01, 6.6D-01, -5.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.548059 3 C s 159 -6.041854 6 C s
64 4.201693 3 C s 155 3.912880 6 C s
60 -3.831355 3 C s 97 -3.447036 4 C s
217 3.339999 8 C s 85 -3.310678 3 C dyy
74 3.058929 3 C py 82 -3.032065 3 C dxx
Vector 360 Occ=0.000000D+00 E= 3.632258D+01
MO Center= 5.8D-01, -2.4D-01, 3.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.170158 6 C s 151 4.949383 6 C s
72 -3.661325 3 C s 147 -3.645001 6 C s
217 3.630666 8 C s 159 -2.675872 6 C s
209 -2.670556 8 C s 172 -2.565221 6 C dyy
169 -2.492973 6 C dxx 93 -2.461772 4 C s
Vector 361 Occ=0.000000D+00 E= 3.666506D+01
MO Center= 7.0D-02, 1.8D-01, 5.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.215011 8 C s 97 4.390826 4 C s
184 -4.143261 7 C s 68 -4.106395 3 C s
126 -3.537328 5 C s 155 3.227941 6 C s
159 -3.232774 6 C s 93 2.994696 4 C s
209 2.841987 8 C s 180 -2.709314 7 C s
Vector 362 Occ=0.000000D+00 E= 6.775828D+01
MO Center= -1.8D+00, 1.9D-01, -1.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.574085 9 O s 238 4.221764 9 O s
39 3.664364 2 O s 234 -3.621469 9 O s
35 2.967118 2 O s 31 -2.451825 2 O s
233 2.253367 9 O s 213 2.221374 8 C s
261 -2.212645 9 O dzz 256 -2.200805 9 O dxx
Vector 363 Occ=0.000000D+00 E= 6.852750D+01
MO Center= -1.6D+00, 1.3D+00, -9.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.303416 2 O s 242 -5.631524 9 O s
213 -5.175957 8 C s 68 4.979747 3 C s
35 4.251664 2 O s 184 4.107137 7 C s
31 -3.676707 2 O s 70 -3.499117 3 C py
72 3.359535 3 C s 97 -3.279379 4 C s
Vector 364 Occ=0.000000D+00 E= 1.947623D+02
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 1.950479 10 S s 264 -1.742756 10 S s
262 -1.553833 10 S s 266 1.199184 10 S s
267 1.059571 10 S s 265 0.835838 10 S s
160 -0.744182 6 C px 274 0.731949 10 S s
161 0.642740 6 C py 287 -0.609263 10 S dxx
center of mass
--------------
x = 0.05368212 y = -0.04958187 z = 0.01352160
moments of inertia (a.u.)
------------------
1849.184751812777 899.187710315832 -929.328894109948
899.187710315832 2131.502933599073 508.902851915524
-929.328894109948 508.902851915524 2848.764308116337
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -41.000000 -41.000000 81.000000
1 1 0 0 0.421564 0.239785 0.239785 -0.058007
1 0 1 0 0.631213 0.357930 0.357930 -0.084646
1 0 0 1 0.589459 0.361757 0.361757 -0.134054
2 2 0 0 -65.885234 -454.578097 -454.578097 843.270961
2 1 1 0 1.999058 241.230216 241.230216 -480.461374
2 1 0 1 -6.934459 -254.393369 -254.393369 501.852280
2 0 2 0 -59.753407 -379.949889 -379.949889 700.146371
2 0 1 1 -0.894340 137.543827 137.543827 -275.981993
2 0 0 2 -57.837473 -184.777670 -184.777670 311.717867
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 17
No. of electrons : 82
Alpha electrons : 41
Beta electrons : 41
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 368
number of shells: 156
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 17.0 434
S 1.00 88 21.0 590
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 844
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.932861 3.665535 -2.856971 -0.000653 -0.000912 0.000397
2 O -2.582578 4.068004 -1.610122 -0.000546 0.000138 -0.000105
3 C -1.164432 2.066784 -0.669711 0.001056 0.000334 0.000821
4 C 0.932825 2.787007 0.708955 -0.000981 -0.000092 -0.000431
5 C 2.628551 1.035013 1.748537 0.001286 0.000075 0.000585
6 C 2.154662 -1.515091 1.321702 -0.000157 -0.000283 -0.000280
7 C 0.064133 -2.289848 -0.059440 0.000351 0.000258 0.000423
8 C -1.752006 -0.577155 -1.117152 -0.000496 0.000256 -0.000289
9 O -3.665149 -1.335746 -2.356035 0.000030 0.000064 0.000533
10 S 4.433470 -3.790304 2.473237 -0.000033 -0.000112 0.000029
11 H -5.631179 5.564097 -3.277496 -0.000127 0.000130 -0.000220
12 H -6.285450 2.672160 -1.670055 0.000331 0.000459 -0.000878
13 H -4.712167 2.590024 -4.594456 0.000101 0.000034 -0.000201
14 H 1.247305 4.792959 0.983013 0.000179 0.000075 0.000096
15 H 4.223969 1.647625 2.862119 -0.000263 -0.000216 -0.000177
16 H -0.260924 -4.273282 -0.436103 -0.000106 -0.000031 0.000029
17 H 2.821513 -5.324895 3.700875 0.000028 -0.000177 -0.000332
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 72.40 |
----------------------------------------
| WALL | 0.04 | 72.48 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -819.79160794 -4.8D-06 0.00129 0.00043 0.00112 0.00356 1759.4
ok
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 17
No. of electrons : 82
Alpha electrons : 41
Beta electrons : 41
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 368
number of shells: 156
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 17.0 434
S 1.00 88 21.0 590
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 844
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.13040E-07
Largest S eigenvalue : 9.17423E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.13D-07 1.86D-06 6.32D-06 9.17D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Time after variat. SCF: 1763.5
Time prior to 1st pass: 1763.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249494
Stack Space remaining (MW): 62.26 62256812
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -819.7915945993 -1.39D+03 2.27D-04 1.11D-04 1790.6
d= 0,ls=0.0,diis 2 -819.7916083590 -1.38D-05 1.81D-05 7.00D-06 1817.9
d= 0,ls=0.0,diis 3 -819.7916082513 1.08D-07 1.55D-05 8.34D-06 1844.9
d= 0,ls=0.0,diis 4 -819.7916089489 -6.98D-07 6.32D-06 8.19D-07 1872.2
Total DFT energy = -819.791608948855
One electron energy = -2261.637650965747
Coulomb energy = 958.900327934092
Exchange-Corr. energy = -83.772023483567
Nuclear repulsion energy = 566.717737566366
Numeric. integr. density = 81.999931469965
Total iterative time = 108.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-8.871735D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 0.654154 10 S s 262 0.410929 10 S s
Vector 2 Occ=2.000000D+00 E=-1.900417D+01
MO Center= -1.4D+00, 2.2D+00, -8.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552753 2 O s 31 0.463121 2 O s
39 0.044775 2 O s
Vector 3 Occ=2.000000D+00 E=-1.889035D+01
MO Center= -1.9D+00, -7.1D-01, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.552712 9 O s 234 0.463252 9 O s
242 0.047217 9 O s 213 0.026206 8 C s
Vector 4 Occ=2.000000D+00 E=-1.007862D+01
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565260 1 C s 2 0.453124 1 C s
10 0.079671 1 C s 6 0.027153 1 C s
Vector 5 Occ=2.000000D+00 E=-1.006707D+01
MO Center= -6.2D-01, 1.1D+00, -3.6D-01, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564818 3 C s 60 0.452322 3 C s
68 0.063859 3 C s 64 0.031600 3 C s
Vector 6 Occ=2.000000D+00 E=-1.006239D+01
MO Center= -9.3D-01, -3.0D-01, -5.9D-01, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.564823 8 C s 205 0.452533 8 C s
213 0.050502 8 C s 209 0.034547 8 C s
Vector 7 Occ=2.000000D+00 E=-1.005447D+01
MO Center= 1.1D+00, -8.0D-01, 7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565248 6 C s 147 0.452663 6 C s
155 0.051003 6 C s 159 -0.038095 6 C s
151 0.035969 6 C s 217 0.030211 8 C s
Vector 8 Occ=2.000000D+00 E=-1.002072D+01
MO Center= 5.0D-01, 1.5D+00, 3.8D-01, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564056 4 C s 89 0.451829 4 C s
97 0.039787 4 C s 93 0.037438 4 C s
117 0.035253 5 C s 118 0.028335 5 C s
184 0.026977 7 C s
Vector 9 Occ=2.000000D+00 E=-1.001640D+01
MO Center= 1.4D+00, 5.5D-01, 9.2D-01, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564059 5 C s 118 0.451870 5 C s
126 0.045329 5 C s 122 0.037364 5 C s
88 -0.035376 4 C s 89 -0.028231 4 C s
Vector 10 Occ=2.000000D+00 E=-1.000315D+01
MO Center= 3.4D-02, -1.2D+00, -3.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565146 7 C s 176 0.452774 7 C s
184 0.040450 7 C s 180 0.036987 7 C s
Vector 11 Occ=2.000000D+00 E=-7.803459D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 0.589677 10 S s 264 0.521146 10 S s
263 -0.320505 10 S s 262 -0.119587 10 S s
266 0.027897 10 S s
Vector 12 Occ=2.000000D+00 E=-5.767104D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.583915 10 S py 273 -0.392949 10 S pz
269 0.311985 10 S py 270 -0.209926 10 S pz
271 0.067558 10 S px 279 0.051055 10 S py
268 0.036041 10 S px 280 -0.034120 10 S pz
Vector 13 Occ=2.000000D+00 E=-5.763524D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.698972 10 S px 268 0.373601 10 S px
272 -0.102046 10 S py 278 0.060394 10 S px
269 -0.054583 10 S py 273 -0.031777 10 S pz
Vector 14 Occ=2.000000D+00 E=-5.757608D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.587276 10 S pz 272 0.385550 10 S py
270 0.314028 10 S pz 269 0.206180 10 S py
271 0.082949 10 S px 280 0.049090 10 S pz
268 0.044369 10 S px 279 0.032393 10 S py
Vector 15 Occ=2.000000D+00 E=-9.047844D-01
MO Center= -1.4D+00, 1.9D+00, -8.6D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.504223 2 O s 39 0.329907 2 O s
31 -0.169282 2 O s 64 0.124519 3 C s
6 0.112147 1 C s 30 -0.109601 2 O s
68 0.095509 3 C s 97 -0.067052 4 C s
37 -0.064896 2 O py 209 0.063639 8 C s
Vector 16 Occ=2.000000D+00 E=-8.083751D-01
MO Center= -1.6D+00, -5.2D-01, -1.0D+00, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.457720 9 O s 242 0.363243 9 O s
209 0.203283 8 C s 213 0.162532 8 C s
234 -0.159094 9 O s 233 -0.103151 9 O s
68 -0.096356 3 C s 205 -0.096451 8 C s
180 0.084930 7 C s 39 -0.082636 2 O s
Vector 17 Occ=2.000000D+00 E=-6.963244D-01
MO Center= 7.3D-01, -1.6D-01, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.280491 6 C s 122 0.226548 5 C s
93 0.198338 4 C s 266 0.189939 10 S s
180 0.165201 7 C s 64 0.133169 3 C s
265 -0.105942 10 S s 242 -0.103916 9 O s
147 -0.101956 6 C s 238 -0.099709 9 O s
Vector 18 Occ=2.000000D+00 E=-6.327423D-01
MO Center= 5.7D-01, -1.1D-01, 4.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.365756 10 S s 93 -0.217717 4 C s
64 -0.208361 3 C s 265 -0.199299 10 S s
267 0.170384 10 S s 151 0.161660 6 C s
6 0.139600 1 C s 68 -0.126622 3 C s
264 -0.122823 10 S s 155 0.088554 6 C s
Vector 19 Occ=2.000000D+00 E=-5.788822D-01
MO Center= -3.6D-01, 4.6D-01, -1.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.336648 10 S s 6 -0.288562 1 C s
265 -0.180654 10 S s 267 0.159446 10 S s
122 -0.157364 5 C s 64 0.136534 3 C s
36 0.113202 2 O px 264 -0.111155 10 S s
2 0.103450 1 C s 10 -0.101294 1 C s
Vector 20 Occ=2.000000D+00 E=-5.655303D-01
MO Center= 2.9D-01, -2.2D-01, 1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.302746 7 C s 122 -0.223511 5 C s
209 0.191837 8 C s 93 -0.176396 4 C s
184 0.165959 7 C s 238 -0.140309 9 O s
242 -0.130204 9 O s 266 -0.129938 10 S s
176 -0.114227 7 C s 97 -0.105687 4 C s
Vector 21 Occ=2.000000D+00 E=-5.185986D-01
MO Center= -5.3D-01, 5.7D-01, -2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.265708 1 C s 266 0.232405 10 S s
64 0.176118 3 C s 151 -0.174711 6 C s
35 -0.172517 2 O s 122 -0.142477 5 C s
39 -0.131240 2 O s 93 0.125124 4 C s
265 -0.122647 10 S s 209 0.112421 8 C s
Vector 22 Occ=2.000000D+00 E=-4.493151D-01
MO Center= 1.1D-02, 3.4D-01, 2.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.223676 4 C s 180 0.197424 7 C s
64 -0.157334 3 C s 209 -0.145111 8 C s
211 -0.130105 8 C py 122 -0.110410 5 C s
66 0.105911 3 C py 97 0.104864 4 C s
330 0.104062 14 H s 124 0.091354 5 C py
Vector 23 Occ=2.000000D+00 E=-4.200182D-01
MO Center= -2.8D-01, 2.9D-01, -1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.221200 6 C s 209 -0.201471 8 C s
266 -0.128707 10 S s 122 -0.126079 5 C s
64 0.119935 3 C s 6 0.116418 1 C s
181 0.113623 7 C px 238 0.106768 9 O s
36 0.103640 2 O px 66 0.099633 3 C py
Vector 24 Occ=2.000000D+00 E=-3.690967D-01
MO Center= -4.0D-01, 8.5D-01, -2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.131130 2 O px 37 -0.126353 2 O py
340 0.126773 15 H s 122 0.107933 5 C s
41 -0.106219 2 O py 184 0.104015 7 C s
65 -0.100290 3 C px 40 0.097253 2 O px
151 -0.097379 6 C s 339 0.096476 15 H s
Vector 25 Occ=2.000000D+00 E=-3.387023D-01
MO Center= -4.9D-01, 6.6D-01, -2.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.123531 2 O py 8 0.118667 1 C py
181 -0.113435 7 C px 211 -0.113062 8 C py
124 -0.110351 5 C py 300 0.108017 11 H s
152 0.106545 6 C px 41 0.103583 2 O py
94 -0.102444 4 C px 159 0.098935 6 C s
Vector 26 Occ=2.000000D+00 E=-3.209608D-01
MO Center= 7.3D-01, -2.9D-01, 5.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 0.207625 10 S py 283 -0.147440 10 S pz
360 -0.142894 17 H s 153 -0.128866 6 C py
95 0.124200 4 C py 279 0.116448 10 S py
213 0.111284 8 C s 330 0.102947 14 H s
359 -0.095263 17 H s 122 -0.094409 5 C s
Vector 27 Occ=2.000000D+00 E=-3.171488D-01
MO Center= -2.1D+00, 1.7D+00, -1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.222814 1 C pz 38 0.177604 2 O pz
5 0.157158 1 C pz 42 0.153419 2 O pz
320 -0.143112 13 H s 310 0.140478 12 H s
13 0.130680 1 C pz 36 -0.126429 2 O px
34 0.121427 2 O pz 319 -0.110643 13 H s
Vector 28 Occ=2.000000D+00 E=-2.857376D-01
MO Center= -9.5D-01, 8.9D-01, -5.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191027 1 C py 300 0.161757 11 H s
4 0.135920 1 C py 299 0.123674 11 H s
12 0.115447 1 C py 211 0.114054 8 C py
301 0.097485 11 H s 181 0.096107 7 C px
281 -0.093798 10 S px 266 -0.092318 10 S s
Vector 29 Occ=2.000000D+00 E=-2.770412D-01
MO Center= 8.2D-02, 1.9D-01, 5.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.180699 7 C py 95 0.166779 4 C py
64 -0.150478 3 C s 209 0.150329 8 C s
350 -0.139332 16 H s 330 0.135074 14 H s
178 0.127282 7 C py 186 0.123456 7 C py
91 0.117476 4 C py 349 -0.117593 16 H s
Vector 30 Occ=2.000000D+00 E=-2.588887D-01
MO Center= 8.6D-01, -7.7D-02, 5.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.166173 10 S px 266 0.163657 10 S s
267 0.162805 10 S s 283 -0.145720 10 S pz
360 -0.135187 17 H s 94 0.132822 4 C px
125 -0.124547 5 C pz 95 -0.110145 4 C py
124 0.098875 5 C py 90 0.094229 4 C px
Vector 31 Occ=2.000000D+00 E=-2.445804D-01
MO Center= -2.4D-01, -5.0D-01, -1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.187989 9 O s 239 -0.158342 9 O px
238 0.156308 9 O s 210 0.150450 8 C px
182 0.137371 7 C py 123 0.122845 5 C px
241 -0.121249 9 O pz 243 -0.119275 9 O px
281 0.115985 10 S px 235 -0.112876 9 O px
Vector 32 Occ=2.000000D+00 E=-2.301461D-01
MO Center= -4.4D-01, 2.9D-01, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.148800 8 C pz 96 0.119421 4 C pz
9 -0.117760 1 C pz 67 0.116844 3 C pz
65 -0.101160 3 C px 208 0.098110 8 C pz
360 -0.096749 17 H s 38 0.088024 2 O pz
266 0.086589 10 S s 5 -0.085133 1 C pz
Vector 33 Occ=2.000000D+00 E=-2.105608D-01
MO Center= -3.4D-01, 4.5D-01, -2.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.274083 3 C s 217 -0.188707 8 C s
281 0.181547 10 S px 37 -0.154854 2 O py
153 0.145856 6 C py 41 -0.139541 2 O py
8 0.121321 1 C py 124 -0.119940 5 C py
101 0.117012 4 C s 188 -0.117498 7 C s
Vector 34 Occ=2.000000D+00 E=-2.016582D-01
MO Center= 3.4D-01, -7.0D-01, 1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.244701 10 S px 159 -0.165800 6 C s
210 -0.137476 8 C px 278 0.135972 10 S px
282 -0.133907 10 S py 217 0.131982 8 C s
239 0.130559 9 O px 284 0.122922 10 S px
242 -0.119853 9 O s 154 -0.113381 6 C pz
Vector 35 Occ=2.000000D+00 E=-1.898531D-01
MO Center= -9.8D-01, 9.3D-01, -6.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.277276 3 C s 217 0.272311 8 C s
37 0.256658 2 O py 41 0.231305 2 O py
33 0.177382 2 O py 159 -0.156729 6 C s
39 0.154817 2 O s 188 0.153027 7 C s
211 0.133098 8 C py 66 -0.130388 3 C py
Vector 36 Occ=2.000000D+00 E=-1.776971D-01
MO Center= -1.0D+00, 7.6D-01, -6.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.244510 2 O pz 42 0.229840 2 O pz
34 0.167967 2 O pz 241 -0.125801 9 O pz
159 -0.124778 6 C s 245 -0.110135 9 O pz
36 -0.109179 2 O px 320 0.108718 13 H s
281 -0.104441 10 S px 40 -0.101421 2 O px
Vector 37 Occ=2.000000D+00 E=-1.630601D-01
MO Center= 1.3D-01, -4.8D-01, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.177057 9 O pz 245 0.161474 9 O pz
159 -0.160186 6 C s 212 0.144665 8 C pz
283 -0.137603 10 S pz 125 -0.133167 5 C pz
239 -0.128452 9 O px 237 0.121723 9 O pz
154 -0.112727 6 C pz 243 -0.111347 9 O px
Vector 38 Occ=2.000000D+00 E=-1.217099D-01
MO Center= 1.5D+00, -9.4D-01, 9.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.518339 6 C s 283 0.381632 10 S pz
101 -0.275547 4 C s 132 0.264075 5 C py
282 0.255985 10 S py 286 0.247547 10 S pz
217 -0.239923 8 C s 102 -0.189178 4 C px
280 0.189000 10 S pz 285 0.181179 10 S py
Vector 39 Occ=2.000000D+00 E=-7.615797D-02
MO Center= 4.4D-01, -1.7D-01, 2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.359125 6 C s 217 -0.219850 8 C s
102 -0.208070 4 C px 101 -0.206537 4 C s
283 0.190251 10 S pz 132 0.188964 5 C py
96 0.163952 4 C pz 183 -0.162686 7 C pz
274 0.157352 10 S s 154 -0.152196 6 C pz
Vector 40 Occ=2.000000D+00 E=-6.077778D-02
MO Center= -1.6D+00, -5.3D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -0.441254 8 C s 72 0.437430 3 C s
240 -0.364013 9 O py 244 -0.363886 9 O py
159 0.330885 6 C s 188 -0.260190 7 C s
236 -0.255106 9 O py 219 -0.164097 8 C py
215 0.158569 8 C py 248 -0.116538 9 O py
Vector 41 Occ=2.000000D+00 E=-2.069975D-02
MO Center= -4.9D-01, 1.5D-02, -3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 0.250786 10 S s 241 -0.210748 9 O pz
245 -0.204460 9 O pz 160 -0.201780 6 C px
161 0.175794 6 C py 73 -0.172748 3 C px
125 -0.151068 5 C pz 129 -0.150057 5 C pz
187 0.149299 7 C pz 67 0.148372 3 C pz
Vector 42 Occ=0.000000D+00 E= 9.442436D-02
MO Center= 6.2D-01, -5.0D-01, 1.1D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.617704 6 C s 274 5.526912 10 S s
217 -4.989275 8 C s 14 3.845366 1 C s
74 -3.296832 3 C py 161 2.976039 6 C py
160 -2.890567 6 C px 342 -2.596969 15 H s
103 2.553351 4 C py 188 -2.261178 7 C s
Vector 43 Occ=0.000000D+00 E= 9.731103D-02
MO Center= -1.9D+00, 1.5D+00, -6.3D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.414771 1 C s 302 -3.022435 11 H s
274 -2.547780 10 S s 72 -2.367964 3 C s
217 1.608728 8 C s 362 1.587397 17 H s
332 -1.367488 14 H s 103 1.326015 4 C py
188 1.206251 7 C s 219 1.016618 8 C py
Vector 44 Occ=0.000000D+00 E= 1.076371D-01
MO Center= 1.5D+00, 1.8D+00, 1.2D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.281343 3 C s 217 -6.460910 8 C s
159 5.846793 6 C s 342 -4.394067 15 H s
332 -3.739035 14 H s 103 3.338429 4 C py
131 3.296615 5 C px 188 -3.130126 7 C s
160 -2.690094 6 C px 74 -2.572915 3 C py
Vector 45 Occ=0.000000D+00 E= 1.229413D-01
MO Center= 2.3D+00, -2.1D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 3.213040 10 S s 342 -2.544099 15 H s
275 -1.702405 10 S px 131 1.651000 5 C px
188 -1.631781 7 C s 276 1.557941 10 S py
217 -1.530916 8 C s 132 1.391302 5 C py
352 1.327846 16 H s 133 1.267541 5 C pz
Vector 46 Occ=0.000000D+00 E= 1.282149D-01
MO Center= -9.4D-01, 1.7D+00, -3.6D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.877947 1 C s 342 -4.454983 15 H s
332 4.207472 14 H s 274 -3.884137 10 S s
302 3.521685 11 H s 159 3.425612 6 C s
73 3.015450 3 C px 16 -2.890567 1 C py
312 -2.874065 12 H s 131 2.531269 5 C px
Vector 47 Occ=0.000000D+00 E= 1.318316D-01
MO Center= 3.0D-01, -1.1D+00, -2.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.268287 6 C s 352 -6.050422 16 H s
190 -5.412097 7 C py 103 4.527824 4 C py
274 4.454484 10 S s 161 4.341382 6 C py
332 -3.912301 14 H s 342 3.661558 15 H s
217 -3.360475 8 C s 131 -3.129717 5 C px
Vector 48 Occ=0.000000D+00 E= 1.377797D-01
MO Center= -1.5D+00, 8.0D-01, 6.3D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.727671 6 C s 274 -4.335227 10 S s
302 -4.093808 11 H s 312 4.052884 12 H s
332 3.459242 14 H s 16 2.577870 1 C py
14 -2.274254 1 C s 160 2.195237 6 C px
103 -2.177478 4 C py 352 -2.173801 16 H s
Vector 49 Occ=0.000000D+00 E= 1.424179D-01
MO Center= -2.2D+00, 9.7D-01, -2.4D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 4.757845 13 H s 159 2.412875 6 C s
312 -2.169934 12 H s 274 -2.028068 10 S s
302 -1.905889 11 H s 14 -1.708857 1 C s
72 1.701338 3 C s 332 1.620860 14 H s
217 -1.428999 8 C s 16 1.271236 1 C py
Vector 50 Occ=0.000000D+00 E= 1.502966D-01
MO Center= 1.5D+00, -6.3D-01, 1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.843628 5 C px 342 -1.409467 15 H s
275 1.198876 10 S px 332 1.153187 14 H s
322 1.097165 13 H s 160 -0.981858 6 C px
72 0.942661 3 C s 103 -0.773443 4 C py
104 0.701467 4 C pz 73 0.657193 3 C px
Vector 51 Occ=0.000000D+00 E= 1.543958D-01
MO Center= 7.8D-01, -1.3D+00, 2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.919020 6 C s 352 -6.453455 16 H s
274 5.273670 10 S s 190 -4.709433 7 C py
161 4.394424 6 C py 132 4.371925 5 C py
130 4.293072 5 C s 101 -4.253423 4 C s
102 -3.724652 4 C px 160 -3.548013 6 C px
Vector 52 Occ=0.000000D+00 E= 1.608584D-01
MO Center= -9.7D-01, 1.3D+00, -4.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.050880 3 C s 217 -4.878330 8 C s
14 -2.821399 1 C s 188 -2.738972 7 C s
101 2.528370 4 C s 332 2.411665 14 H s
73 -2.099377 3 C px 15 -2.043067 1 C px
130 -1.923226 5 C s 131 1.926994 5 C px
Vector 53 Occ=0.000000D+00 E= 1.710267D-01
MO Center= 8.1D-01, -5.4D-01, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.070240 10 S s 160 -5.513356 6 C px
161 5.526106 6 C py 217 -4.483727 8 C s
162 -3.521091 6 C pz 342 -3.326468 15 H s
188 -2.754600 7 C s 133 2.148729 5 C pz
190 -1.994607 7 C py 72 1.939762 3 C s
Vector 54 Occ=0.000000D+00 E= 1.803876D-01
MO Center= 1.9D+00, -1.0D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.595071 8 C s 342 6.496006 15 H s
274 -5.067850 10 S s 160 5.025573 6 C px
159 -4.813598 6 C s 188 4.571971 7 C s
72 -4.494039 3 C s 131 -4.088143 5 C px
332 -3.834482 14 H s 132 -3.358796 5 C py
Vector 55 Occ=0.000000D+00 E= 1.903750D-01
MO Center= 5.7D-01, -1.7D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.957389 8 C s 74 7.915590 3 C py
159 -6.489275 6 C s 14 -5.441345 1 C s
103 -5.278936 4 C py 160 4.016112 6 C px
161 -3.908536 6 C py 131 -3.879546 5 C px
73 -3.838547 3 C px 188 3.804621 7 C s
Vector 56 Occ=0.000000D+00 E= 1.915924D-01
MO Center= -1.1D-01, 5.1D-01, 5.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.664669 10 S s 161 6.559893 6 C py
160 -5.050610 6 C px 72 -3.941904 3 C s
275 -3.296047 10 S px 159 -3.021017 6 C s
312 -3.007597 12 H s 101 -2.888393 4 C s
322 2.831595 13 H s 162 -2.341774 6 C pz
Vector 57 Occ=0.000000D+00 E= 2.017825D-01
MO Center= -4.3D-01, 2.0D-01, -3.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 17.659051 10 S s 159 -10.337225 6 C s
161 7.085936 6 C py 160 -5.758963 6 C px
162 -4.260224 6 C pz 275 -4.147767 10 S px
362 -3.983599 17 H s 322 -3.564289 13 H s
74 3.491156 3 C py 312 3.448369 12 H s
Vector 58 Occ=0.000000D+00 E= 2.075786D-01
MO Center= 1.1D+00, -7.0D-01, 9.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 18.145781 10 S s 217 -10.455167 8 C s
160 -8.979895 6 C px 161 7.737785 6 C py
188 -7.046107 7 C s 72 6.119630 3 C s
162 -5.239034 6 C pz 275 -4.950479 10 S px
362 -4.074458 17 H s 74 -3.247028 3 C py
Vector 59 Occ=0.000000D+00 E= 2.128218D-01
MO Center= -6.9D-01, 1.8D-01, -2.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.436112 8 C s 72 -8.855787 3 C s
188 6.259902 7 C s 219 5.386342 8 C py
74 4.399953 3 C py 159 -4.084514 6 C s
302 -3.969164 11 H s 274 -3.660849 10 S s
130 3.467901 5 C s 332 -2.782925 14 H s
Vector 60 Occ=0.000000D+00 E= 2.165974D-01
MO Center= 6.6D-01, 1.4D+00, 6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.404301 6 C s 217 -27.278354 8 C s
72 22.367523 3 C s 74 -13.752638 3 C py
188 -12.560684 7 C s 103 9.366934 4 C py
160 -8.308162 6 C px 342 -6.464132 15 H s
219 -6.414799 8 C py 14 6.095225 1 C s
Vector 61 Occ=0.000000D+00 E= 2.190034D-01
MO Center= -3.2D-01, -2.3D-01, 4.9D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.228514 8 C s 159 -12.756088 6 C s
72 -9.897086 3 C s 274 -9.468541 10 S s
188 9.250623 7 C s 160 7.387880 6 C px
74 6.817840 3 C py 14 5.434041 1 C s
161 -5.419058 6 C py 219 5.189061 8 C py
Vector 62 Occ=0.000000D+00 E= 2.229901D-01
MO Center= 6.6D-01, 5.0D-02, -3.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.106106 6 C s 217 -14.043205 8 C s
274 12.330689 10 S s 14 12.073938 1 C s
101 -11.771903 4 C s 132 10.245093 5 C py
74 -10.170319 3 C py 102 -9.799610 4 C px
161 7.993324 6 C py 160 -6.849289 6 C px
Vector 63 Occ=0.000000D+00 E= 2.294524D-01
MO Center= -8.9D-01, -1.9D-02, -5.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.729028 1 C s 217 6.416497 8 C s
159 -5.323593 6 C s 72 -5.008901 3 C s
103 -4.321167 4 C py 322 -3.935697 13 H s
332 3.519058 14 H s 246 -3.497860 9 O s
218 -3.336283 8 C px 342 3.186155 15 H s
Vector 64 Occ=0.000000D+00 E= 2.363207D-01
MO Center= 6.5D-02, 4.0D-01, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.805616 6 C s 217 -14.745648 8 C s
74 -7.832421 3 C py 188 -5.931300 7 C s
132 5.881175 5 C py 72 5.828185 3 C s
101 -5.506159 4 C s 131 -4.694386 5 C px
73 -3.842620 3 C px 191 -3.762870 7 C pz
Vector 65 Occ=0.000000D+00 E= 2.413315D-01
MO Center= -3.0D-01, -6.7D-01, 4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.026901 6 C s 74 -8.575378 3 C py
217 -8.608548 8 C s 190 -8.009531 7 C py
352 -7.865816 16 H s 274 5.544797 10 S s
101 -4.507870 4 C s 132 3.717483 5 C py
189 -3.499982 7 C px 161 3.329039 6 C py
Vector 66 Occ=0.000000D+00 E= 2.479076D-01
MO Center= 4.2D-01, 8.6D-01, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.328605 6 C s 101 -6.399869 4 C s
131 -6.023990 5 C px 103 5.695004 4 C py
14 -5.159448 1 C s 132 4.695092 5 C py
217 -4.686336 8 C s 104 -4.622498 4 C pz
332 -3.922455 14 H s 73 -3.696314 3 C px
Vector 67 Occ=0.000000D+00 E= 2.500390D-01
MO Center= -4.2D-01, 1.2D+00, 2.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.893312 10 S s 14 -12.559096 1 C s
72 9.984710 3 C s 217 -9.463957 8 C s
161 9.209625 6 C py 160 -9.009642 6 C px
73 -8.534347 3 C px 103 6.936553 4 C py
342 6.732956 15 H s 188 -5.928308 7 C s
Vector 68 Occ=0.000000D+00 E= 2.555320D-01
MO Center= 2.3D-01, -1.5D-01, -7.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.458556 6 C s 72 -9.030468 3 C s
101 -8.904454 4 C s 132 8.787572 5 C py
160 7.665142 6 C px 274 -7.581629 10 S s
190 7.379703 7 C py 352 6.590400 16 H s
162 5.669640 6 C pz 161 -5.483325 6 C py
Vector 69 Occ=0.000000D+00 E= 2.613735D-01
MO Center= -8.6D-01, 7.1D-01, -2.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.155292 3 C s 14 -7.811862 1 C s
16 6.346443 1 C py 302 -6.258991 11 H s
332 5.560088 14 H s 103 -5.520596 4 C py
352 -5.444898 16 H s 131 5.066447 5 C px
217 -5.074649 8 C s 190 -4.657217 7 C py
Vector 70 Occ=0.000000D+00 E= 2.679667D-01
MO Center= 2.2D-01, 5.4D-01, 1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.405289 3 C s 159 -42.603207 6 C s
101 36.414324 4 C s 130 -28.152014 5 C s
132 -27.652635 5 C py 102 25.245810 4 C px
188 -14.694849 7 C s 104 14.318560 4 C pz
131 11.771261 5 C px 160 -11.741196 6 C px
Vector 71 Occ=0.000000D+00 E= 2.722902D-01
MO Center= 2.6D-01, -5.3D-01, 6.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.952079 3 C s 217 -18.147482 8 C s
274 12.422475 10 S s 188 -11.603334 7 C s
101 6.782288 4 C s 190 -6.470549 7 C py
130 -6.409644 5 C s 161 6.409164 6 C py
162 -6.056127 6 C pz 160 -5.597215 6 C px
Vector 72 Occ=0.000000D+00 E= 2.777920D-01
MO Center= -6.6D-01, 1.0D+00, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.677776 6 C s 217 -27.800498 8 C s
132 15.091324 5 C py 72 12.755968 3 C s
188 -11.896927 7 C s 101 -11.811281 4 C s
102 -10.885552 4 C px 274 8.737646 10 S s
73 -8.526018 3 C px 104 -7.728527 4 C pz
Vector 73 Occ=0.000000D+00 E= 2.795569D-01
MO Center= 1.3D-01, -7.1D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.939489 3 C s 217 -8.744966 8 C s
160 -7.280859 6 C px 188 -5.162412 7 C s
274 5.081508 10 S s 190 -4.225959 7 C py
352 -4.110095 16 H s 101 3.329824 4 C s
161 3.192102 6 C py 322 -3.155344 13 H s
Vector 74 Occ=0.000000D+00 E= 2.864493D-01
MO Center= -1.0D-01, 2.4D-01, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.911274 3 C s 217 -12.095506 8 C s
188 -8.352744 7 C s 130 -7.031610 5 C s
75 -6.775058 3 C pz 104 6.523899 4 C pz
274 6.379665 10 S s 219 -5.655563 8 C py
190 4.469698 7 C py 101 4.263401 4 C s
Vector 75 Occ=0.000000D+00 E= 2.907370D-01
MO Center= -9.5D-01, 7.9D-01, -5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.177366 3 C s 217 -18.263702 8 C s
188 -10.409145 7 C s 130 -8.626294 5 C s
132 -7.877965 5 C py 74 -7.564557 3 C py
101 7.549930 4 C s 159 6.573972 6 C s
219 -6.280440 8 C py 14 4.792467 1 C s
Vector 76 Occ=0.000000D+00 E= 2.980338D-01
MO Center= -7.1D-03, 5.4D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.145780 6 C s 72 16.463890 3 C s
101 11.730708 4 C s 130 -10.143977 5 C s
103 -9.828843 4 C py 219 -7.844913 8 C py
74 7.040255 3 C py 160 -6.825732 6 C px
102 6.597067 4 C px 274 6.160432 10 S s
Vector 77 Occ=0.000000D+00 E= 3.033370D-01
MO Center= -1.1D+00, 3.3D-01, -4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 6.969242 8 C pz 162 6.287462 6 C pz
191 -6.257212 7 C pz 75 -6.104690 3 C pz
104 4.961671 4 C pz 322 4.953457 13 H s
274 -4.878650 10 S s 73 4.562464 3 C px
132 -4.019216 5 C py 190 -3.786380 7 C py
Vector 78 Occ=0.000000D+00 E= 3.146814D-01
MO Center= -8.5D-01, 1.2D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.178262 3 C s 217 -5.786066 8 C s
274 4.587484 10 S s 220 -4.260689 8 C pz
188 -4.145495 7 C s 219 -3.322594 8 C py
130 -3.086522 5 C s 160 -2.662023 6 C px
191 2.646253 7 C pz 101 2.299536 4 C s
Vector 79 Occ=0.000000D+00 E= 3.185130D-01
MO Center= 9.5D-02, -1.9D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 57.124978 3 C s 101 31.293224 4 C s
217 -28.906923 8 C s 130 -23.392475 5 C s
132 -20.987255 5 C py 188 -18.277661 7 C s
274 -17.251269 10 S s 219 -17.078930 8 C py
102 14.812089 4 C px 161 -12.780492 6 C py
Vector 80 Occ=0.000000D+00 E= 3.346327D-01
MO Center= -1.6D-01, 3.6D-01, -3.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 39.860547 6 C s 217 -21.356567 8 C s
274 -15.047339 10 S s 132 13.192803 5 C py
101 -12.105019 4 C s 74 -11.529485 3 C py
102 -11.327693 4 C px 104 -8.765587 4 C pz
160 8.511004 6 C px 188 -7.639498 7 C s
Vector 81 Occ=0.000000D+00 E= 3.434209D-01
MO Center= -8.5D-01, 6.1D-01, -5.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 40.444578 8 C s 72 -31.320666 3 C s
159 -28.379776 6 C s 188 20.930917 7 C s
74 18.971661 3 C py 219 9.546947 8 C py
130 9.486651 5 C s 160 7.867378 6 C px
14 -7.112902 1 C s 191 5.343174 7 C pz
Vector 82 Occ=0.000000D+00 E= 3.501908D-01
MO Center= -1.2D+00, 5.6D-01, -5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 35.407165 6 C s 101 -22.470502 4 C s
102 -19.905591 4 C px 132 19.492161 5 C py
130 19.223718 5 C s 72 -17.061745 3 C s
161 12.993722 6 C py 104 -11.522714 4 C pz
218 -11.531613 8 C px 74 -9.160403 3 C py
Vector 83 Occ=0.000000D+00 E= 3.558941D-01
MO Center= -1.5D-01, 9.5D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 51.256543 6 C s 217 -43.952339 8 C s
74 -31.431901 3 C py 274 25.544209 10 S s
102 -23.712087 4 C px 101 -22.747525 4 C s
132 20.739764 5 C py 161 20.707835 6 C py
188 -20.480667 7 C s 103 19.259791 4 C py
Vector 84 Occ=0.000000D+00 E= 3.637560D-01
MO Center= 3.8D-01, 1.2D-01, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 30.419016 10 S s 72 24.625648 3 C s
160 -22.281504 6 C px 217 -18.154122 8 C s
159 -16.105476 6 C s 188 -15.430692 7 C s
162 -14.488327 6 C pz 161 13.914456 6 C py
130 -11.825483 5 C s 73 -10.533419 3 C px
Vector 85 Occ=0.000000D+00 E= 3.860242D-01
MO Center= -5.7D-01, 1.0D+00, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.333745 3 C s 217 -29.130808 8 C s
159 16.909446 6 C s 188 -15.398085 7 C s
73 -11.351485 3 C px 160 -11.323581 6 C px
274 8.494401 10 S s 74 -8.292203 3 C py
161 7.651880 6 C py 162 -7.592672 6 C pz
Vector 86 Occ=0.000000D+00 E= 3.887305D-01
MO Center= 9.5D-01, -1.1D-01, 5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.014223 6 C s 217 -14.308134 8 C s
14 -9.984435 1 C s 103 8.669888 4 C py
72 8.000287 3 C s 102 -6.836477 4 C px
74 -6.094019 3 C py 132 5.917868 5 C py
130 5.579062 5 C s 188 -4.425033 7 C s
Vector 87 Occ=0.000000D+00 E= 4.017865D-01
MO Center= -6.7D-01, 2.1D-01, -4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.639704 1 C s 72 -13.282730 3 C s
159 12.556906 6 C s 73 10.818978 3 C px
132 9.912816 5 C py 274 -9.426840 10 S s
101 -9.126779 4 C s 102 -7.814077 4 C px
74 -7.616171 3 C py 160 7.559558 6 C px
Vector 88 Occ=0.000000D+00 E= 4.047510D-01
MO Center= -1.9D-01, 3.8D-01, -5.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.450175 8 C s 274 -23.369322 10 S s
159 -18.962838 6 C s 160 15.178589 6 C px
161 -12.809265 6 C py 188 12.350861 7 C s
72 -12.039130 3 C s 132 -10.344250 5 C py
162 9.433501 6 C pz 102 8.373449 4 C px
Vector 89 Occ=0.000000D+00 E= 4.070915D-01
MO Center= -7.0D-01, 9.5D-01, -4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.133152 10 S s 161 7.805508 6 C py
160 -7.309838 6 C px 217 -5.375663 8 C s
101 -4.400926 4 C s 190 -3.984897 7 C py
162 -3.299487 6 C pz 132 3.252123 5 C py
130 3.131034 5 C s 159 2.985980 6 C s
Vector 90 Occ=0.000000D+00 E= 4.156934D-01
MO Center= -1.3D-01, -2.5D-01, -9.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.040746 3 C s 101 16.740850 4 C s
217 -13.913404 8 C s 130 -13.058636 5 C s
14 -12.007302 1 C s 188 -11.691348 7 C s
132 -10.805698 5 C py 219 -10.007698 8 C py
131 9.938206 5 C px 160 -9.355165 6 C px
Vector 91 Occ=0.000000D+00 E= 4.184159D-01
MO Center= 3.9D-02, 8.0D-01, -1.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.338018 6 C s 217 -23.498745 8 C s
72 13.525037 3 C s 74 -12.593556 3 C py
132 12.625041 5 C py 188 -10.939385 7 C s
102 -10.378987 4 C px 332 7.562124 14 H s
103 -6.893301 4 C py 104 -6.811937 4 C pz
Vector 92 Occ=0.000000D+00 E= 4.324919D-01
MO Center= 8.4D-01, 7.2D-01, 3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.703765 3 C s 217 -18.078169 8 C s
188 -10.688448 7 C s 159 8.479650 6 C s
103 8.029490 4 C py 274 7.714794 10 S s
74 -6.818219 3 C py 130 -6.710693 5 C s
73 -6.208733 3 C px 160 -5.512193 6 C px
Vector 93 Occ=0.000000D+00 E= 4.368377D-01
MO Center= 1.2D+00, -5.4D-01, 8.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.409444 10 S s 72 9.913919 3 C s
160 -9.285369 6 C px 217 -9.200966 8 C s
161 7.640750 6 C py 73 -6.736687 3 C px
103 5.390761 4 C py 75 -5.120699 3 C pz
188 -4.990057 7 C s 97 4.799290 4 C s
Vector 94 Occ=0.000000D+00 E= 4.402350D-01
MO Center= 9.2D-01, -3.7D-01, 5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.629809 6 C s 72 16.540340 3 C s
101 15.569214 4 C s 102 12.389673 4 C px
132 -11.775730 5 C py 274 -11.076444 10 S s
130 -10.584526 5 C s 161 -8.883006 6 C py
104 7.322862 4 C pz 103 -6.830327 4 C py
Vector 95 Occ=0.000000D+00 E= 4.595001D-01
MO Center= -1.6D+00, -1.3D-01, -1.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.954047 3 C s 217 -19.689050 8 C s
14 14.639492 1 C s 188 -13.702339 7 C s
130 -11.925105 5 C s 101 11.701904 4 C s
160 -10.500391 6 C px 132 -9.518973 5 C py
274 9.262258 10 S s 219 -9.014783 8 C py
Vector 96 Occ=0.000000D+00 E= 4.640335D-01
MO Center= 5.9D-01, -5.5D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.354062 3 C s 101 17.018267 4 C s
130 -15.409094 5 C s 217 -14.199528 8 C s
188 -11.763122 7 C s 132 -11.328710 5 C py
102 11.040546 4 C px 159 -10.841029 6 C s
219 -9.680020 8 C py 104 7.348505 4 C pz
Vector 97 Occ=0.000000D+00 E= 4.649437D-01
MO Center= -1.6D+00, 2.4D-01, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.655673 6 C s 217 -5.614589 8 C s
73 -5.129333 3 C px 103 4.845238 4 C py
220 -4.330324 8 C pz 161 3.544589 6 C py
104 -3.302377 4 C pz 130 2.693979 5 C s
14 -2.622836 1 C s 101 -2.511248 4 C s
Vector 98 Occ=0.000000D+00 E= 4.791373D-01
MO Center= -5.4D-01, -4.9D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.305030 6 C s 217 -21.001213 8 C s
161 13.675747 6 C py 103 13.303744 4 C py
190 -11.506882 7 C py 74 -10.929701 3 C py
72 9.003411 3 C s 274 8.821597 10 S s
352 -8.332400 16 H s 188 -7.710303 7 C s
Vector 99 Occ=0.000000D+00 E= 4.831635D-01
MO Center= -3.8D-01, 4.7D-02, -4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.048418 3 C s 101 11.566714 4 C s
43 -7.826113 2 O s 130 -5.358554 5 C s
190 -5.266830 7 C py 132 -5.162922 5 C py
102 4.882519 4 C px 10 4.642530 1 C s
161 -4.164007 6 C py 352 -4.167046 16 H s
Vector 100 Occ=0.000000D+00 E= 4.856173D-01
MO Center= -1.7D-01, -4.6D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.088853 3 C s 217 -20.065996 8 C s
159 12.779943 6 C s 274 -11.165235 10 S s
188 -10.982954 7 C s 101 10.392200 4 C s
74 -10.163797 3 C py 131 6.779189 5 C px
130 -6.628251 5 C s 246 4.948606 9 O s
Vector 101 Occ=0.000000D+00 E= 4.932377D-01
MO Center= -2.8D-02, 2.6D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -18.108653 8 C s 159 17.251446 6 C s
43 -10.083694 2 O s 188 -9.789889 7 C s
72 8.288753 3 C s 160 -8.290431 6 C px
274 7.786928 10 S s 132 6.921285 5 C py
101 -5.773011 4 C s 219 -5.197318 8 C py
Vector 102 Occ=0.000000D+00 E= 5.159457D-01
MO Center= -1.8D+00, 6.6D-01, -1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.001984 3 C s 217 -32.725891 8 C s
188 -21.130785 7 C s 101 19.840765 4 C s
130 -16.574939 5 C s 219 -14.809020 8 C py
160 -12.890603 6 C px 132 -10.451094 5 C py
102 9.422713 4 C px 131 9.414718 5 C px
Vector 103 Occ=0.000000D+00 E= 5.251535D-01
MO Center= 4.3D-01, 1.2D-01, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.098674 3 C s 217 -6.671567 8 C s
131 4.715756 5 C px 159 4.333941 6 C s
188 -4.028706 7 C s 133 3.640788 5 C pz
342 -3.615857 15 H s 160 -3.520226 6 C px
219 -3.514642 8 C py 44 -3.106956 2 O px
Vector 104 Occ=0.000000D+00 E= 5.326425D-01
MO Center= 7.7D-01, -7.8D-01, 8.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -23.640455 8 C s 72 23.234060 3 C s
159 15.031540 6 C s 188 -12.613788 7 C s
74 -8.007987 3 C py 219 -6.419322 8 C py
130 -6.294825 5 C s 190 -5.838613 7 C py
101 5.115944 4 C s 160 -4.131819 6 C px
Vector 105 Occ=0.000000D+00 E= 5.455104D-01
MO Center= 5.0D-01, -7.5D-01, 1.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.126073 3 C s 217 -13.843535 8 C s
188 -8.994576 7 C s 219 -7.057480 8 C py
103 -6.467649 4 C py 130 -5.661317 5 C s
101 5.406287 4 C s 274 4.179081 10 S s
160 -4.122144 6 C px 332 3.445330 14 H s
Vector 106 Occ=0.000000D+00 E= 5.517604D-01
MO Center= 1.5D+00, -1.4D+00, 9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.819017 3 C s 217 -18.708693 8 C s
159 15.801283 6 C s 74 -11.496870 3 C py
188 -9.294935 7 C s 274 -7.258621 10 S s
14 5.468890 1 C s 101 5.217127 4 C s
131 5.052110 5 C px 219 -4.389608 8 C py
Vector 107 Occ=0.000000D+00 E= 5.731113D-01
MO Center= -1.7D+00, 1.3D+00, -8.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.702370 5 C s 75 4.284807 3 C pz
220 -3.464957 8 C pz 159 3.443366 6 C s
191 2.388288 7 C pz 14 2.339285 1 C s
74 -2.323560 3 C py 15 1.884210 1 C px
104 -1.862143 4 C pz 72 -1.851912 3 C s
Vector 108 Occ=0.000000D+00 E= 5.779872D-01
MO Center= 7.0D-01, -6.2D-01, 6.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.144863 6 C s 217 -18.388951 8 C s
74 -10.520126 3 C py 72 9.372854 3 C s
188 -8.118843 7 C s 14 5.782622 1 C s
102 -5.368680 4 C px 73 4.882293 3 C px
155 -4.572534 6 C s 132 4.344716 5 C py
Vector 109 Occ=0.000000D+00 E= 5.818622D-01
MO Center= 2.8D-01, -4.1D-01, 1.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.773739 6 C s 217 -11.720796 8 C s
184 -6.554507 7 C s 72 6.273960 3 C s
188 -5.487718 7 C s 74 -5.067848 3 C py
102 -5.058018 4 C px 126 4.734302 5 C s
160 -4.554740 6 C px 132 4.298081 5 C py
Vector 110 Occ=0.000000D+00 E= 5.875494D-01
MO Center= 2.8D-01, -4.8D-01, 1.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.409134 6 C s 217 -12.554444 8 C s
132 11.650788 5 C py 102 -11.144204 4 C px
74 -10.602976 3 C py 101 -8.994658 4 C s
104 -7.210693 4 C pz 130 6.572055 5 C s
184 5.423234 7 C s 14 4.979426 1 C s
Vector 111 Occ=0.000000D+00 E= 6.000389D-01
MO Center= 9.5D-02, 1.4D-01, 6.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.232530 6 C s 72 -19.209942 3 C s
101 -14.181621 4 C s 132 13.682079 5 C py
102 -11.024314 4 C px 130 10.392624 5 C s
160 10.397498 6 C px 274 -8.504413 10 S s
126 7.522999 5 C s 104 -7.357378 4 C pz
Vector 112 Occ=0.000000D+00 E= 6.009943D-01
MO Center= 1.3D-01, 3.4D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.182160 3 C s 274 11.768103 10 S s
217 -10.630120 8 C s 160 -10.316107 6 C px
188 -7.943368 7 C s 101 7.370393 4 C s
162 -6.119871 6 C pz 130 -6.026169 5 C s
161 5.173710 6 C py 102 5.067325 4 C px
Vector 113 Occ=0.000000D+00 E= 6.165250D-01
MO Center= 3.9D-01, -1.8D-02, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.284648 10 S s 161 9.475512 6 C py
72 -8.756406 3 C s 97 -8.135970 4 C s
160 -8.076270 6 C px 213 -7.261473 8 C s
159 -6.741753 6 C s 43 6.458452 2 O s
14 6.227101 1 C s 68 -4.804000 3 C s
Vector 114 Occ=0.000000D+00 E= 6.461212D-01
MO Center= -1.3D+00, 1.3D+00, -7.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -12.663259 8 C s 72 12.145548 3 C s
188 -7.702292 7 C s 97 6.856313 4 C s
130 -6.265386 5 C s 68 -6.195145 3 C s
213 -5.339072 8 C s 219 -5.353338 8 C py
103 -4.643252 4 C py 126 -4.636025 5 C s
Vector 115 Occ=0.000000D+00 E= 6.617389D-01
MO Center= 8.4D-01, -2.7D-01, 5.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 16.076848 10 S s 160 -14.063347 6 C px
161 13.125461 6 C py 217 -11.725616 8 C s
162 -8.265088 6 C pz 73 -7.571278 3 C px
184 -7.402560 7 C s 72 6.885766 3 C s
126 -6.905278 5 C s 97 6.851614 4 C s
Vector 116 Occ=0.000000D+00 E= 6.727388D-01
MO Center= 1.9D-01, 9.0D-01, 2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.754261 8 C s 72 -3.240221 3 C s
14 -3.140218 1 C s 184 2.800425 7 C s
188 2.220117 7 C s 73 -1.949891 3 C px
162 1.959075 6 C pz 219 1.759122 8 C py
97 1.747233 4 C s 267 -1.503590 10 S s
Vector 117 Occ=0.000000D+00 E= 6.769446D-01
MO Center= -1.9D+00, 1.3D+00, -7.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.101480 6 C s 72 7.529161 3 C s
217 -7.187930 8 C s 74 -4.994724 3 C py
274 -4.990587 10 S s 10 4.505464 1 C s
188 -3.334682 7 C s 126 3.202324 5 C s
11 -2.122897 1 C px 103 2.085626 4 C py
Vector 118 Occ=0.000000D+00 E= 6.845449D-01
MO Center= -1.5D+00, 9.2D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.995446 6 C s 155 5.794496 6 C s
10 5.058399 1 C s 74 -4.597568 3 C py
101 -4.459062 4 C s 72 -4.012316 3 C s
132 3.964383 5 C py 102 -3.853677 4 C px
73 3.498708 3 C px 43 3.407529 2 O s
Vector 119 Occ=0.000000D+00 E= 6.885383D-01
MO Center= -1.9D-01, 4.2D-01, -4.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.895053 3 C s 160 -4.710211 6 C px
97 -4.544598 4 C s 274 4.523230 10 S s
217 -4.053685 8 C s 72 3.504626 3 C s
161 3.342036 6 C py 267 2.397775 10 S s
188 -2.332843 7 C s 98 2.146508 4 C px
Vector 120 Occ=0.000000D+00 E= 6.887543D-01
MO Center= 5.3D-01, -5.2D-01, 3.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.014816 6 C s 72 -8.444166 3 C s
126 -7.878428 5 C s 274 6.688643 10 S s
132 5.223775 5 C py 101 -4.773209 4 C s
184 -4.314200 7 C s 68 -4.052738 3 C s
102 -3.971443 4 C px 342 -3.922732 15 H s
Vector 121 Occ=0.000000D+00 E= 7.060966D-01
MO Center= -1.4D+00, 1.3D+00, -1.4D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -24.159752 8 C s 72 22.819702 3 C s
159 14.158220 6 C s 188 -13.113522 7 C s
10 11.817232 1 C s 74 -7.154180 3 C py
219 -7.085994 8 C py 68 -6.874118 3 C s
160 -6.622474 6 C px 130 -5.551016 5 C s
Vector 122 Occ=0.000000D+00 E= 7.091939D-01
MO Center= -2.1D+00, 1.3D+00, -6.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.648861 8 C s 72 17.280189 3 C s
10 10.327529 1 C s 159 9.770334 6 C s
188 -9.692762 7 C s 14 5.910629 1 C s
219 -5.688371 8 C py 74 -5.583711 3 C py
130 -5.296928 5 C s 311 -4.537461 12 H s
Vector 123 Occ=0.000000D+00 E= 7.173273D-01
MO Center= -5.0D-01, 2.9D-01, -3.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.854605 3 C s 217 -12.287674 8 C s
130 -7.911477 5 C s 188 -7.679360 7 C s
126 6.931422 5 C s 101 6.579861 4 C s
219 -6.321864 8 C py 97 -6.148295 4 C s
68 -4.836095 3 C s 161 -4.529932 6 C py
Vector 124 Occ=0.000000D+00 E= 7.281692D-01
MO Center= -3.0D-01, -3.2D-01, -3.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.549795 8 C s 72 16.803847 3 C s
159 12.059327 6 C s 188 -8.770335 7 C s
74 -7.267722 3 C py 126 5.446633 5 C s
219 -5.073685 8 C py 10 -4.300794 1 C s
160 -3.870883 6 C px 130 -3.594889 5 C s
Vector 125 Occ=0.000000D+00 E= 7.325459D-01
MO Center= -5.5D-01, 7.3D-01, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.590273 8 C s 159 -4.164164 6 C s
184 -4.046834 7 C s 128 3.794204 5 C py
132 -3.792133 5 C py 131 3.324178 5 C px
97 -3.193916 4 C s 101 3.199311 4 C s
12 -3.073783 1 C py 301 3.059234 11 H s
Vector 126 Occ=0.000000D+00 E= 7.422806D-01
MO Center= 4.9D-01, 2.1D-01, 2.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -4.915269 10 S s 10 4.540553 1 C s
14 4.466281 1 C s 217 3.466403 8 C s
161 -3.229655 6 C py 162 2.479234 6 C pz
160 2.416960 6 C px 104 1.953135 4 C pz
133 -1.914530 5 C pz 159 -1.811063 6 C s
Vector 127 Occ=0.000000D+00 E= 7.455106D-01
MO Center= -5.7D-01, 9.6D-01, -4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.634788 6 C s 217 -18.786230 8 C s
102 -12.050868 4 C px 161 11.743077 6 C py
101 -11.247247 4 C s 74 -11.030223 3 C py
103 10.304556 4 C py 132 9.919436 5 C py
274 9.797840 10 S s 14 -9.251501 1 C s
Vector 128 Occ=0.000000D+00 E= 7.507436D-01
MO Center= -6.4D-02, 3.0D-01, -7.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.762219 6 C s 101 -16.747712 4 C s
132 16.763937 5 C py 72 -16.276121 3 C s
102 -15.803979 4 C px 130 11.672576 5 C s
74 -11.605259 3 C py 104 -10.526087 4 C pz
68 -9.598254 3 C s 14 9.046058 1 C s
Vector 129 Occ=0.000000D+00 E= 7.748694D-01
MO Center= -2.7D-01, 1.6D+00, -6.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.868474 8 C s 159 -14.982108 6 C s
14 -14.246456 1 C s 74 14.279201 3 C py
10 -10.764633 1 C s 103 -10.390278 4 C py
72 -8.283976 3 C s 188 8.166854 7 C s
160 7.378509 6 C px 68 6.560721 3 C s
Vector 130 Occ=0.000000D+00 E= 7.767856D-01
MO Center= -5.4D-02, -6.1D-02, -2.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.982923 3 C s 217 -13.775145 8 C s
188 -7.948163 7 C s 14 -7.314632 1 C s
160 -7.101196 6 C px 274 5.841347 10 S s
159 5.447418 6 C s 73 -5.336977 3 C px
126 -5.199777 5 C s 162 -4.844082 6 C pz
Vector 131 Occ=0.000000D+00 E= 7.872133D-01
MO Center= -3.3D-01, 2.6D-01, -2.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.140870 5 C s 155 -8.595491 6 C s
217 -8.456827 8 C s 274 7.557388 10 S s
72 7.009687 3 C s 160 -6.792555 6 C px
188 -5.453366 7 C s 103 5.164097 4 C py
161 4.260615 6 C py 162 -4.097142 6 C pz
Vector 132 Occ=0.000000D+00 E= 8.014789D-01
MO Center= 6.6D-01, -7.9D-02, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.608608 3 C s 217 -20.139948 8 C s
188 -12.702169 7 C s 131 11.518668 5 C px
219 -9.736006 8 C py 160 -8.272144 6 C px
159 7.897991 6 C s 133 7.420592 5 C pz
342 -6.774595 15 H s 190 6.643936 7 C py
Vector 133 Occ=0.000000D+00 E= 8.050276D-01
MO Center= -6.7D-01, 2.0D-01, -4.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.542930 8 C s 159 -19.109758 6 C s
72 -13.673601 3 C s 188 12.106695 7 C s
213 12.150560 8 C s 74 11.957533 3 C py
14 -11.206128 1 C s 10 -9.282960 1 C s
184 -8.953440 7 C s 274 -8.445121 10 S s
Vector 134 Occ=0.000000D+00 E= 8.107007D-01
MO Center= 4.6D-01, 9.9D-02, 2.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 12.862791 10 S s 161 11.525615 6 C py
213 9.055832 8 C s 160 -8.705445 6 C px
97 8.184347 4 C s 155 -6.749538 6 C s
68 -6.635699 3 C s 103 6.092630 4 C py
73 -5.702646 3 C px 14 -5.569732 1 C s
Vector 135 Occ=0.000000D+00 E= 8.208212D-01
MO Center= -4.8D-02, 2.8D-01, 2.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.829596 4 C s 68 -7.595021 3 C s
155 -6.411194 6 C s 213 6.250184 8 C s
274 4.371561 10 S s 190 4.094698 7 C py
128 -3.823174 5 C py 73 -3.802239 3 C px
72 -3.751981 3 C s 101 -3.460249 4 C s
Vector 136 Occ=0.000000D+00 E= 8.235604D-01
MO Center= 1.3D-01, 7.2D-02, -3.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.436257 4 C s 126 6.068932 5 C s
68 -5.997835 3 C s 190 4.989110 7 C py
213 3.729434 8 C s 267 -3.610189 10 S s
157 -3.291388 6 C py 217 3.005308 8 C s
155 -2.911098 6 C s 161 -2.857784 6 C py
Vector 137 Occ=0.000000D+00 E= 8.375671D-01
MO Center= 1.5D-01, -8.2D-02, 7.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.350303 8 C s 274 9.422336 10 S s
161 8.302100 6 C py 72 -7.706982 3 C s
101 -7.579399 4 C s 126 -7.163034 5 C s
159 5.165599 6 C s 160 -5.172138 6 C px
130 5.058656 5 C s 102 -4.065399 4 C px
Vector 138 Occ=0.000000D+00 E= 8.399202D-01
MO Center= 7.0D-01, -6.6D-02, 4.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 10.056537 10 S s 161 8.467611 6 C py
217 -7.141091 8 C s 159 7.047774 6 C s
213 6.887381 8 C s 101 -5.226095 4 C s
160 -5.244831 6 C px 162 -5.004701 6 C pz
103 3.816049 4 C py 190 -3.592160 7 C py
Vector 139 Occ=0.000000D+00 E= 8.517049D-01
MO Center= 1.9D-01, 2.8D-01, 3.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.482581 3 C s 217 -25.030352 8 C s
188 -14.047126 7 C s 159 13.792906 6 C s
274 12.129881 10 S s 160 -12.037779 6 C px
68 11.673759 3 C s 74 -10.628898 3 C py
155 8.798412 6 C s 161 8.573636 6 C py
Vector 140 Occ=0.000000D+00 E= 8.696033D-01
MO Center= 1.2D+00, -1.2D+00, 7.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.162421 3 C s 184 10.757093 7 C s
217 -10.176981 8 C s 155 -9.025697 6 C s
159 8.088484 6 C s 274 -7.604444 10 S s
213 -6.589424 8 C s 126 5.802018 5 C s
74 -5.253701 3 C py 188 -4.589330 7 C s
Vector 141 Occ=0.000000D+00 E= 8.730710D-01
MO Center= 2.1D-01, -6.2D-01, 2.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.896716 6 C s 213 5.305197 8 C s
217 -5.294118 8 C s 101 -4.910363 4 C s
102 -4.690053 4 C px 10 -4.657342 1 C s
97 -4.587069 4 C s 267 -4.345636 10 S s
74 -4.207464 3 C py 155 -4.124979 6 C s
Vector 142 Occ=0.000000D+00 E= 8.870440D-01
MO Center= -6.7D-02, 5.3D-01, -1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.361932 6 C s 217 -4.439196 8 C s
74 -4.093540 3 C py 10 -3.411954 1 C s
103 2.683534 4 C py 43 2.395594 2 O s
102 -2.262062 4 C px 97 1.780271 4 C s
188 -1.676917 7 C s 161 1.657968 6 C py
Vector 143 Occ=0.000000D+00 E= 9.069612D-01
MO Center= -1.3D+00, 1.5D+00, -7.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -18.349172 6 C s 10 17.906176 1 C s
43 -10.822603 2 O s 102 10.038985 4 C px
74 9.223818 3 C py 132 -8.512873 5 C py
101 8.436558 4 C s 72 6.832823 3 C s
130 -6.825932 5 C s 104 6.575310 4 C pz
Vector 144 Occ=0.000000D+00 E= 9.090101D-01
MO Center= 1.7D-01, 4.2D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.945867 3 C s 155 -9.130718 6 C s
102 4.714088 4 C px 159 -4.577068 6 C s
132 -4.430430 5 C py 97 -4.354376 4 C s
215 -4.083369 8 C py 10 3.796950 1 C s
128 -3.773542 5 C py 131 -3.530771 5 C px
Vector 145 Occ=0.000000D+00 E= 9.382838D-01
MO Center= 6.4D-01, -4.4D-01, 5.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.644445 8 C s 72 -6.413087 3 C s
68 -6.267596 3 C s 10 -5.910171 1 C s
217 5.099965 8 C s 43 5.012130 2 O s
98 -4.710300 4 C px 128 4.137890 5 C py
215 -3.415815 8 C py 70 -3.394080 3 C py
Vector 146 Occ=0.000000D+00 E= 9.424250D-01
MO Center= 3.9D-01, -2.1D-01, 4.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.706559 6 C s 217 -7.551561 8 C s
68 5.203897 3 C s 213 -4.472022 8 C s
10 4.218797 1 C s 98 4.232049 4 C px
72 4.101829 3 C s 126 -3.775601 5 C s
184 3.718407 7 C s 188 -3.368606 7 C s
Vector 147 Occ=0.000000D+00 E= 9.528004D-01
MO Center= 4.9D-01, 9.6D-02, 4.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.813636 8 C s 126 -9.725618 5 C s
184 -9.160568 7 C s 97 8.797321 4 C s
72 -6.329680 3 C s 155 6.204296 6 C s
68 -5.127507 3 C s 10 4.760194 1 C s
217 4.531535 8 C s 130 4.030855 5 C s
Vector 148 Occ=0.000000D+00 E= 9.738255D-01
MO Center= 5.4D-01, -1.2D+00, 8.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.336710 6 C s 217 -14.334795 8 C s
72 9.808550 3 C s 188 -6.704281 7 C s
74 -5.828950 3 C py 68 5.341979 3 C s
43 -4.701615 2 O s 155 -4.664984 6 C s
10 4.396379 1 C s 185 3.300554 7 C px
Vector 149 Occ=0.000000D+00 E= 9.856596D-01
MO Center= 2.5D-01, -4.8D-01, 3.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.228835 8 C s 159 -4.174120 6 C s
72 -4.089950 3 C s 213 3.889315 8 C s
188 3.425514 7 C s 246 -3.184568 9 O s
184 -2.910228 7 C s 155 2.893800 6 C s
74 2.302755 3 C py 216 -2.249376 8 C pz
Vector 150 Occ=0.000000D+00 E= 9.943411D-01
MO Center= -2.6D-01, -6.4D-02, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.361820 3 C s 213 6.937657 8 C s
184 -5.549153 7 C s 217 -3.912861 8 C s
215 -3.658291 8 C py 68 3.376912 3 C s
159 3.272080 6 C s 155 3.133202 6 C s
214 2.764651 8 C px 10 2.601786 1 C s
Vector 151 Occ=0.000000D+00 E= 1.007650D+00
MO Center= -1.9D+00, 1.2D+00, -1.1D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.389776 3 C s 217 -3.664047 8 C s
213 3.584066 8 C s 10 3.535833 1 C s
101 3.527199 4 C s 68 2.928325 3 C s
43 -2.560822 2 O s 274 -2.275709 10 S s
188 -2.256768 7 C s 130 -2.043825 5 C s
Vector 152 Occ=0.000000D+00 E= 1.021889D+00
MO Center= -1.2D-01, 1.4D-01, -1.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.398882 3 C s 68 13.651881 3 C s
159 13.356791 6 C s 217 -12.285161 8 C s
97 -7.784376 4 C s 43 -6.778598 2 O s
10 6.506921 1 C s 213 6.422794 8 C s
188 -6.276712 7 C s 74 -5.349312 3 C py
Vector 153 Occ=0.000000D+00 E= 1.029309D+00
MO Center= -1.8D-01, 1.9D-01, -1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.542936 3 C s 217 -9.315588 8 C s
10 7.646594 1 C s 101 6.722358 4 C s
188 -5.977696 7 C s 43 -5.358294 2 O s
184 -5.374432 7 C s 130 -4.336898 5 C s
160 -3.948449 6 C px 132 -3.904762 5 C py
Vector 154 Occ=0.000000D+00 E= 1.045328D+00
MO Center= 2.2D-02, 3.5D-01, 3.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -7.964772 3 C py 68 -7.918013 3 C s
97 7.859542 4 C s 43 7.463711 2 O s
155 6.216349 6 C s 159 -6.031179 6 C s
213 -5.999418 8 C s 98 -4.095755 4 C px
184 -4.102562 7 C s 73 3.960630 3 C px
Vector 155 Occ=0.000000D+00 E= 1.068845D+00
MO Center= 5.6D-01, -1.9D-01, 4.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.530737 3 C s 184 -15.519818 7 C s
217 -14.270347 8 C s 126 11.479851 5 C s
159 10.229773 6 C s 156 -8.468886 6 C px
188 -8.297419 7 C s 157 -7.425492 6 C py
68 6.992738 3 C s 128 -6.283388 5 C py
Vector 156 Occ=0.000000D+00 E= 1.085296D+00
MO Center= -1.4D-01, 4.2D-01, -2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.393438 3 C s 217 -12.685446 8 C s
70 -9.010501 3 C py 97 8.531383 4 C s
188 -8.450575 7 C s 215 -7.956529 8 C py
101 7.818137 4 C s 130 -7.419445 5 C s
213 -7.197849 8 C s 69 -6.134349 3 C px
Vector 157 Occ=0.000000D+00 E= 1.089752D+00
MO Center= -3.2D-01, 3.2D-01, -2.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.050794 3 C s 217 -15.836206 8 C s
101 12.414831 4 C s 130 -11.323299 5 C s
188 -11.294586 7 C s 97 9.555874 4 C s
126 -9.389953 5 C s 132 -8.241095 5 C py
69 -8.003806 3 C px 43 -7.779676 2 O s
Vector 158 Occ=0.000000D+00 E= 1.106534D+00
MO Center= 1.4D-01, -4.6D-02, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.474314 4 C s 215 -6.119708 8 C py
186 5.795834 7 C py 214 -4.856365 8 C px
246 -4.857578 9 O s 10 -4.205910 1 C s
99 -4.009623 4 C py 127 3.837439 5 C px
126 -3.706172 5 C s 98 -3.497624 4 C px
Vector 159 Occ=0.000000D+00 E= 1.140355D+00
MO Center= -7.4D-01, 1.9D-01, -3.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 9.976258 8 C py 213 9.743680 8 C s
70 9.585462 3 C py 97 -7.027725 4 C s
185 -5.939449 7 C px 10 5.198125 1 C s
43 -5.144674 2 O s 157 -4.873167 6 C py
69 4.515379 3 C px 68 -3.996062 3 C s
Vector 160 Occ=0.000000D+00 E= 1.152869D+00
MO Center= -8.7D-01, 7.5D-01, -5.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.761400 3 C s 217 -4.018696 8 C s
214 3.283690 8 C px 246 2.548403 9 O s
188 -2.217115 7 C s 68 -2.133710 3 C s
71 -2.114441 3 C pz 97 1.978615 4 C s
69 -1.808516 3 C px 98 -1.760687 4 C px
Vector 161 Occ=0.000000D+00 E= 1.163543D+00
MO Center= 3.7D-01, 4.4D-01, 1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.258523 5 C s 274 4.979166 10 S s
217 -4.013736 8 C s 160 -3.504877 6 C px
97 -3.386575 4 C s 184 -3.351892 7 C s
155 -2.995848 6 C s 161 2.967450 6 C py
157 -2.731064 6 C py 99 2.574864 4 C py
Vector 162 Occ=0.000000D+00 E= 1.171740D+00
MO Center= -1.2D+00, 8.4D-01, -6.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.377868 7 C s 214 -7.890657 8 C px
68 7.471395 3 C s 97 -6.923907 4 C s
217 5.873458 8 C s 72 -5.716001 3 C s
246 -5.490733 9 O s 216 -5.376564 8 C pz
70 -5.145420 3 C py 213 -4.885812 8 C s
Vector 163 Occ=0.000000D+00 E= 1.182073D+00
MO Center= -4.4D-01, 1.2D+00, -1.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.465440 5 C s 184 -4.126365 7 C s
99 3.934111 4 C py 97 -3.832340 4 C s
274 3.534149 10 S s 217 -2.867931 8 C s
159 2.458026 6 C s 161 2.435616 6 C py
160 -2.241580 6 C px 10 -2.173181 1 C s
Vector 164 Occ=0.000000D+00 E= 1.190353D+00
MO Center= -4.8D-01, 7.4D-01, -1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.799913 3 C s 97 -10.468756 4 C s
155 -8.830895 6 C s 126 6.588466 5 C s
99 6.271167 4 C py 213 -6.171063 8 C s
274 4.714976 10 S s 184 4.192257 7 C s
70 -4.167389 3 C py 161 4.012445 6 C py
Vector 165 Occ=0.000000D+00 E= 1.221802D+00
MO Center= -7.7D-01, 6.0D-01, -4.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.602598 3 C s 43 -2.706137 2 O s
97 -2.346040 4 C s 10 2.216427 1 C s
159 -2.197003 6 C s 217 1.955909 8 C s
213 -1.603515 8 C s 74 1.548186 3 C py
126 1.501282 5 C s 216 -1.405665 8 C pz
Vector 166 Occ=0.000000D+00 E= 1.236043D+00
MO Center= -1.3D+00, 1.4D+00, -7.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.366828 8 C s 68 6.529445 3 C s
159 -5.783105 6 C s 43 -5.253036 2 O s
74 5.174094 3 C py 188 4.758605 7 C s
72 -4.492087 3 C s 126 -4.389363 5 C s
160 3.898890 6 C px 157 3.667557 6 C py
Vector 167 Occ=0.000000D+00 E= 1.241340D+00
MO Center= -1.1D+00, 9.1D-01, -6.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.512219 8 C s 159 -3.312862 6 C s
68 3.239182 3 C s 184 2.706393 7 C s
188 2.541221 7 C s 72 -2.497888 3 C s
160 2.413231 6 C px 274 -2.333227 10 S s
126 2.169669 5 C s 161 -1.930139 6 C py
Vector 168 Occ=0.000000D+00 E= 1.259686D+00
MO Center= -2.1D-01, 7.7D-01, -6.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.814008 3 C s 97 -16.691817 4 C s
213 -15.015907 8 C s 155 -14.764676 6 C s
184 13.764783 7 C s 126 11.540238 5 C s
127 -7.296674 5 C px 156 6.961088 6 C px
186 6.182609 7 C py 99 5.953266 4 C py
Vector 169 Occ=0.000000D+00 E= 1.267256D+00
MO Center= -8.9D-01, 1.0D+00, -5.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.958159 5 C s 159 -11.479527 6 C s
184 11.486415 7 C s 155 -10.184421 6 C s
68 9.832751 3 C s 97 -9.114283 4 C s
217 8.508899 8 C s 157 -6.862774 6 C py
186 6.710997 7 C py 102 5.709914 4 C px
Vector 170 Occ=0.000000D+00 E= 1.282034D+00
MO Center= -1.9D+00, 9.6D-01, -1.1D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -7.305931 8 C s 184 7.248191 7 C s
72 6.284282 3 C s 246 3.286479 9 O s
155 -3.170632 6 C s 186 2.996230 7 C py
274 -3.011068 10 S s 161 -2.953215 6 C py
126 2.927779 5 C s 69 -2.793291 3 C px
Vector 171 Occ=0.000000D+00 E= 1.304461D+00
MO Center= -4.8D-01, -9.6D-02, -2.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.027767 7 C s 126 18.281562 5 C s
155 -16.087105 6 C s 97 -14.307866 4 C s
68 9.344047 3 C s 213 -9.293824 8 C s
186 7.800816 7 C py 99 7.194558 4 C py
214 -6.876682 8 C px 39 6.774250 2 O s
Vector 172 Occ=0.000000D+00 E= 1.308062D+00
MO Center= -6.8D-01, 2.4D-01, -2.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 32.271000 8 C s 155 27.979385 6 C s
97 25.921859 4 C s 126 -25.913801 5 C s
184 -24.819252 7 C s 68 -24.483860 3 C s
186 -12.142261 7 C py 70 11.374150 3 C py
99 -11.043210 4 C py 214 10.484595 8 C px
Vector 173 Occ=0.000000D+00 E= 1.321347D+00
MO Center= -5.0D-01, 4.3D-01, -4.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.859020 8 C s 126 6.417238 5 C s
68 3.753273 3 C s 155 -3.133257 6 C s
214 -2.997195 8 C px 128 -2.613465 5 C py
157 -2.591919 6 C py 246 -2.519759 9 O s
70 -2.111160 3 C py 10 2.055900 1 C s
Vector 174 Occ=0.000000D+00 E= 1.331978D+00
MO Center= 2.1D-04, 1.3D-01, 3.2D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.739571 4 C s 184 -16.216117 7 C s
155 9.951140 6 C s 213 7.011632 8 C s
99 -6.101947 4 C py 156 -5.430619 6 C px
68 -5.401441 3 C s 186 -5.009800 7 C py
159 4.280865 6 C s 126 -4.206273 5 C s
Vector 175 Occ=0.000000D+00 E= 1.354440D+00
MO Center= -1.0D+00, 2.4D-01, -5.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -16.838151 5 C s 72 15.386001 3 C s
217 -12.906697 8 C s 213 11.097967 8 C s
155 10.834181 6 C s 97 8.483479 4 C s
188 -8.285318 7 C s 99 -6.181373 4 C py
127 6.119947 5 C px 68 -5.916040 3 C s
Vector 176 Occ=0.000000D+00 E= 1.369066D+00
MO Center= -6.5D-01, 5.1D-01, -4.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.883290 6 C s 213 2.719023 8 C s
184 -2.616703 7 C s 98 1.750490 4 C px
10 -1.696208 1 C s 101 -1.629507 4 C s
156 -1.567904 6 C px 97 1.555501 4 C s
155 1.521926 6 C s 68 -1.483634 3 C s
Vector 177 Occ=0.000000D+00 E= 1.373419D+00
MO Center= -1.3D+00, 2.2D-01, -9.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.588011 5 C s 217 4.700914 8 C s
72 -4.480670 3 C s 213 -4.468893 8 C s
159 -4.220555 6 C s 155 -3.875429 6 C s
218 2.607831 8 C px 98 -2.529352 4 C px
188 2.410799 7 C s 127 -2.308508 5 C px
Vector 178 Occ=0.000000D+00 E= 1.379397D+00
MO Center= -1.2D-01, -5.8D-02, 1.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.669866 4 C s 126 -9.776058 5 C s
184 -8.206642 7 C s 213 7.835295 8 C s
155 -6.023507 6 C s 214 4.891903 8 C px
10 -4.420502 1 C s 99 -4.174213 4 C py
242 3.695636 9 O s 216 3.438524 8 C pz
Vector 179 Occ=0.000000D+00 E= 1.382024D+00
MO Center= -4.2D-01, 7.4D-02, -2.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.374844 6 C s 97 -6.971199 4 C s
185 -6.635352 7 C px 10 -6.065256 1 C s
184 5.720826 7 C s 215 5.522709 8 C py
43 5.050461 2 O s 68 -4.975001 3 C s
159 4.678938 6 C s 187 -4.302227 7 C pz
Vector 180 Occ=0.000000D+00 E= 1.404520D+00
MO Center= -4.9D-01, 4.7D-01, -2.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.086064 1 C s 72 6.937172 3 C s
242 -4.320555 9 O s 217 -3.509066 8 C s
130 -3.293226 5 C s 101 3.107530 4 C s
215 -3.038866 8 C py 43 -3.014674 2 O s
185 2.788271 7 C px 188 -2.625015 7 C s
Vector 181 Occ=0.000000D+00 E= 1.413672D+00
MO Center= -4.3D-01, 4.6D-01, -1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.829186 4 C s 10 -6.786600 1 C s
14 -6.061084 1 C s 72 5.350883 3 C s
98 -5.089570 4 C px 242 5.102712 9 O s
215 4.802936 8 C py 126 4.741104 5 C s
68 -4.320951 3 C s 159 -4.167333 6 C s
Vector 182 Occ=0.000000D+00 E= 1.423803D+00
MO Center= -4.8D-01, 5.0D-01, -1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.270904 3 C s 155 -13.040345 6 C s
159 9.537291 6 C s 217 -8.420621 8 C s
184 7.368899 7 C s 97 -7.281187 4 C s
69 6.726010 3 C px 72 6.523705 3 C s
98 4.660922 4 C px 14 -4.492947 1 C s
Vector 183 Occ=0.000000D+00 E= 1.448039D+00
MO Center= -6.9D-01, 7.2D-01, -3.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.034219 3 C s 213 -9.327203 8 C s
184 7.964146 7 C s 217 6.106205 8 C s
155 -5.154302 6 C s 274 -4.319967 10 S s
188 3.898763 7 C s 186 3.837370 7 C py
72 -3.810219 3 C s 214 -3.749256 8 C px
Vector 184 Occ=0.000000D+00 E= 1.460237D+00
MO Center= -5.4D-01, 3.2D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.346971 3 C s 98 6.002860 4 C px
10 5.282012 1 C s 128 -4.882348 5 C py
39 -4.413834 2 O s 100 3.898913 4 C pz
126 -3.789067 5 C s 14 3.625810 1 C s
155 -3.462827 6 C s 43 -3.368436 2 O s
Vector 185 Occ=0.000000D+00 E= 1.465092D+00
MO Center= 5.8D-01, -5.7D-01, 6.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.808500 5 C s 184 8.704922 7 C s
155 -6.629302 6 C s 274 -5.200763 10 S s
72 4.815938 3 C s 98 -4.015618 4 C px
161 -3.548382 6 C py 101 3.437163 4 C s
186 3.196781 7 C py 127 -3.056854 5 C px
Vector 186 Occ=0.000000D+00 E= 1.473662D+00
MO Center= 4.3D-01, 4.7D-01, 2.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.258244 6 C s 184 -9.182724 7 C s
217 9.016012 8 C s 72 -8.605941 3 C s
97 7.007634 4 C s 10 -6.917775 1 C s
213 -6.892212 8 C s 159 -6.061421 6 C s
98 -5.923796 4 C px 128 5.190748 5 C py
Vector 187 Occ=0.000000D+00 E= 1.481019D+00
MO Center= -9.0D-01, 8.4D-01, -4.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.662387 3 C s 126 19.635798 5 C s
97 -15.619326 4 C s 155 -14.396654 6 C s
184 12.840442 7 C s 213 -10.671857 8 C s
214 -9.646727 8 C px 242 -9.670669 9 O s
70 -8.715719 3 C py 215 -8.228046 8 C py
Vector 188 Occ=0.000000D+00 E= 1.492715D+00
MO Center= -8.2D-01, 5.5D-01, -5.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.551224 4 C s 217 7.658396 8 C s
72 -6.711924 3 C s 213 -6.428593 8 C s
39 5.703653 2 O s 68 -5.627568 3 C s
70 -5.413235 3 C py 188 4.939678 7 C s
184 4.804608 7 C s 274 -3.524650 10 S s
Vector 189 Occ=0.000000D+00 E= 1.500778D+00
MO Center= -5.5D-01, 3.2D-01, -3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.986475 6 C s 184 -14.640574 7 C s
68 -11.733561 3 C s 126 -10.729855 5 C s
213 8.955297 8 C s 70 8.834577 3 C py
214 7.615592 8 C px 186 -6.380450 7 C py
242 5.485479 9 O s 39 -5.331516 2 O s
Vector 190 Occ=0.000000D+00 E= 1.510359D+00
MO Center= 5.8D-01, -4.0D-01, 3.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.630900 7 C s 155 -9.503350 6 C s
68 9.335252 3 C s 126 6.625947 5 C s
97 -6.238529 4 C s 274 5.825096 10 S s
156 4.939878 6 C px 185 4.099138 7 C px
72 -3.527073 3 C s 161 3.420394 6 C py
Vector 191 Occ=0.000000D+00 E= 1.518984D+00
MO Center= -1.8D-01, 1.7D-01, 7.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.511972 4 C s 126 -7.134647 5 C s
213 -7.020032 8 C s 72 -6.229089 3 C s
155 4.713300 6 C s 217 4.719385 8 C s
99 -3.939585 4 C py 127 3.842543 5 C px
185 -3.303643 7 C px 128 -3.002701 5 C py
Vector 192 Occ=0.000000D+00 E= 1.531465D+00
MO Center= -3.2D-01, 1.1D+00, -1.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.377423 7 C s 155 -10.992754 6 C s
72 -9.793918 3 C s 97 7.471311 4 C s
101 -7.074320 4 C s 132 6.258049 5 C py
130 5.623172 5 C s 14 -5.540237 1 C s
159 4.982389 6 C s 213 -4.716865 8 C s
Vector 193 Occ=0.000000D+00 E= 1.533606D+00
MO Center= -3.6D-02, 5.2D-01, -8.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.688236 4 C s 213 -11.846053 8 C s
126 -8.657670 5 C s 99 -6.167213 4 C py
155 6.171585 6 C s 127 5.911788 5 C px
128 -5.135131 5 C py 156 -3.869790 6 C px
39 -3.803837 2 O s 129 3.539718 5 C pz
Vector 194 Occ=0.000000D+00 E= 1.558439D+00
MO Center= 2.3D-01, 6.5D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -16.760664 6 C s 126 16.536381 5 C s
217 -13.061080 8 C s 72 11.149773 3 C s
159 10.370680 6 C s 68 -9.262927 3 C s
74 -7.002842 3 C py 188 -6.621310 7 C s
157 -6.284368 6 C py 128 -4.875626 5 C py
Vector 195 Occ=0.000000D+00 E= 1.576133D+00
MO Center= -7.5D-01, 1.8D-01, -3.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.076179 3 C s 97 -15.665243 4 C s
126 11.293907 5 C s 72 -11.179428 3 C s
217 10.803411 8 C s 157 -9.427610 6 C py
214 -8.685489 8 C px 69 7.945546 3 C px
128 -7.459519 5 C py 213 -7.198356 8 C s
Vector 196 Occ=0.000000D+00 E= 1.581227D+00
MO Center= -2.2D+00, 1.3D+00, -1.3D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.486277 3 C s 217 7.222883 8 C s
97 -6.935490 4 C s 159 -6.431941 6 C s
72 -5.018511 3 C s 188 3.745538 7 C s
320 -3.578479 13 H s 126 3.488243 5 C s
74 3.358862 3 C py 157 -3.150357 6 C py
Vector 197 Occ=0.000000D+00 E= 1.599336D+00
MO Center= -1.5D+00, 1.4D+00, -8.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.333297 6 C s 217 -8.925000 8 C s
74 -6.992528 3 C py 126 6.757778 5 C s
97 -6.037899 4 C s 102 -5.779991 4 C px
128 -5.525877 5 C py 98 5.419289 4 C px
132 5.144349 5 C py 101 -5.117159 4 C s
Vector 198 Occ=0.000000D+00 E= 1.604984D+00
MO Center= 6.8D-02, 6.1D-01, 6.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.514033 3 C s 126 -8.718698 5 C s
217 6.596391 8 C s 159 -5.550662 6 C s
14 -5.279906 1 C s 184 -4.568677 7 C s
215 -4.523222 8 C py 155 4.372841 6 C s
131 -4.083548 5 C px 214 3.989108 8 C px
Vector 199 Occ=0.000000D+00 E= 1.621265D+00
MO Center= -6.4D-01, 9.8D-01, -3.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 15.435647 3 C py 213 11.565000 8 C s
39 -10.767545 2 O s 215 8.948565 8 C py
72 -8.013729 3 C s 217 7.839831 8 C s
98 7.517244 4 C px 128 -6.816159 5 C py
10 6.481658 1 C s 43 -6.418913 2 O s
Vector 200 Occ=0.000000D+00 E= 1.640521D+00
MO Center= -7.4D-01, 5.7D-01, -4.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.839090 1 C s 126 -10.875401 5 C s
155 8.838654 6 C s 242 -7.212368 9 O s
214 -6.447524 8 C px 39 6.081183 2 O s
69 6.055202 3 C px 184 -5.717344 7 C s
72 4.379870 3 C s 216 -4.356358 8 C pz
Vector 201 Occ=0.000000D+00 E= 1.652103D+00
MO Center= -6.4D-01, 7.1D-01, -3.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.019000 1 C s 184 -12.575372 7 C s
159 -11.064476 6 C s 213 7.742866 8 C s
43 -7.064328 2 O s 217 6.314530 8 C s
242 6.074092 9 O s 214 5.884567 8 C px
101 5.601376 4 C s 103 -5.616163 4 C py
Vector 202 Occ=0.000000D+00 E= 1.665745D+00
MO Center= 4.4D-01, 8.1D-02, 4.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.836504 6 C s 102 -3.714578 4 C px
132 3.298744 5 C py 213 3.212195 8 C s
214 3.181701 8 C px 101 -2.766089 4 C s
186 -2.603377 7 C py 74 -2.527560 3 C py
267 -2.499454 10 S s 162 2.229419 6 C pz
Vector 203 Occ=0.000000D+00 E= 1.684929D+00
MO Center= -1.0D-01, -2.0D-01, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.101387 1 C s 184 12.736622 7 C s
213 -10.182280 8 C s 159 8.733194 6 C s
14 7.120546 1 C s 267 -6.999539 10 S s
68 6.223333 3 C s 74 -4.766664 3 C py
72 -4.716532 3 C s 160 4.506657 6 C px
Vector 204 Occ=0.000000D+00 E= 1.690875D+00
MO Center= 4.5D-02, -5.4D-01, -7.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.587242 8 C s 155 17.476655 6 C s
184 -15.936994 7 C s 68 -10.625966 3 C s
97 8.275437 4 C s 217 7.914583 8 C s
267 -7.473825 10 S s 126 -7.223335 5 C s
159 -6.332987 6 C s 160 5.683664 6 C px
Vector 205 Occ=0.000000D+00 E= 1.700756D+00
MO Center= -5.2D-01, 3.1D-01, -2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.172715 3 C s 184 7.257098 7 C s
97 -7.001178 4 C s 126 6.824888 5 C s
155 -6.481977 6 C s 213 -5.045588 8 C s
10 4.208445 1 C s 72 4.218272 3 C s
43 -3.445717 2 O s 157 -2.872808 6 C py
Vector 206 Occ=0.000000D+00 E= 1.713863D+00
MO Center= -1.3D-01, 1.1D-01, -8.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.783292 4 C s 213 23.730491 8 C s
184 -15.407879 7 C s 126 -15.291990 5 C s
68 -12.936275 3 C s 155 12.484449 6 C s
10 10.490525 1 C s 274 9.549400 10 S s
161 9.264727 6 C py 214 9.227101 8 C px
Vector 207 Occ=0.000000D+00 E= 1.726445D+00
MO Center= -2.4D-01, 7.9D-01, -1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.998854 7 C s 10 10.624080 1 C s
68 -5.457931 3 C s 159 -5.381878 6 C s
6 -4.951625 1 C s 126 -4.699356 5 C s
155 -4.392927 6 C s 215 4.210222 8 C py
213 -3.942106 8 C s 43 -3.606295 2 O s
Vector 208 Occ=0.000000D+00 E= 1.732800D+00
MO Center= -7.7D-01, 1.0D+00, -4.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 27.690282 3 C s 213 -21.845409 8 C s
97 -21.309470 4 C s 184 19.598736 7 C s
126 18.381188 5 C s 10 15.167591 1 C s
155 -14.714598 6 C s 72 13.218784 3 C s
217 -11.417574 8 C s 69 8.748531 3 C px
Vector 209 Occ=0.000000D+00 E= 1.790266D+00
MO Center= 4.7D-02, 7.5D-03, 3.8D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.249491 7 C s 217 -12.511508 8 C s
155 -12.233789 6 C s 97 -11.491086 4 C s
72 11.046484 3 C s 126 10.471413 5 C s
213 -9.734532 8 C s 68 9.171126 3 C s
159 9.096429 6 C s 215 6.309784 8 C py
Vector 210 Occ=0.000000D+00 E= 1.798799D+00
MO Center= -2.0D+00, 1.6D+00, -1.2D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.356136 1 C s 6 -10.995092 1 C s
97 -10.157043 4 C s 27 -7.390779 1 C dyy
69 6.548862 3 C px 43 -6.456155 2 O s
29 -6.287845 1 C dzz 68 5.433856 3 C s
24 -5.332172 1 C dxx 98 5.185438 4 C px
Vector 211 Occ=0.000000D+00 E= 1.844005D+00
MO Center= -1.1D+00, 5.8D-01, -6.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.595644 3 C s 213 -15.159634 8 C s
70 -9.377823 3 C py 97 -8.998043 4 C s
72 8.934222 3 C s 215 -8.707251 8 C py
155 -8.659362 6 C s 126 8.270143 5 C s
184 7.969264 7 C s 242 -7.443579 9 O s
Vector 212 Occ=0.000000D+00 E= 1.859462D+00
MO Center= 7.5D-01, -4.4D-01, 4.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.356278 3 C s 126 3.903385 5 C s
213 -3.711483 8 C s 217 -3.655337 8 C s
186 3.478115 7 C py 190 3.237624 7 C py
350 3.012807 16 H s 131 2.869354 5 C px
351 2.821734 16 H s 188 -2.470243 7 C s
Vector 213 Occ=0.000000D+00 E= 1.902191D+00
MO Center= 1.3D+00, -1.2D+00, 7.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.169160 3 C s 217 -9.460009 8 C s
188 -5.452919 7 C s 160 -4.269598 6 C px
213 -3.919571 8 C s 159 3.570730 6 C s
128 3.238926 5 C py 219 -3.236185 8 C py
215 -3.191932 8 C py 74 -3.133071 3 C py
Vector 214 Occ=0.000000D+00 E= 1.940981D+00
MO Center= 5.9D-01, -1.3D+00, 3.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.018347 7 C s 155 -6.982865 6 C s
97 -5.960889 4 C s 68 5.278973 3 C s
213 -5.164746 8 C s 156 4.721086 6 C px
185 4.417232 7 C px 126 3.749833 5 C s
214 -3.712885 8 C px 242 -3.460605 9 O s
Vector 215 Occ=0.000000D+00 E= 1.964401D+00
MO Center= 5.0D-01, -9.9D-01, 2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 3.313580 10 S s 97 -2.899677 4 C s
217 -2.716493 8 C s 159 2.451166 6 C s
160 -2.282964 6 C px 161 2.153483 6 C py
200 -1.996398 7 C dxz 68 1.821434 3 C s
281 -1.743168 10 S px 188 -1.535183 7 C s
Vector 216 Occ=0.000000D+00 E= 1.983459D+00
MO Center= -1.1D+00, 8.3D-02, -7.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.168063 10 S s 10 -1.775667 1 C s
97 -1.627382 4 C s 14 -1.532977 1 C s
231 -1.514153 8 C dyz 68 1.405405 3 C s
198 -1.261592 7 C dxx 39 1.242737 2 O s
126 1.172988 5 C s 70 -1.151176 3 C py
Vector 217 Occ=0.000000D+00 E= 2.038435D+00
MO Center= 9.7D-01, -8.2D-01, 6.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.233686 8 C s 184 -6.424770 7 C s
70 5.495202 3 C py 126 5.234104 5 C s
157 -5.116934 6 C py 215 4.629913 8 C py
217 4.529989 8 C s 72 -4.322424 3 C s
185 -4.204509 7 C px 128 -3.933035 5 C py
Vector 218 Occ=0.000000D+00 E= 2.068168D+00
MO Center= 3.5D-01, -1.5D-01, 2.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.772627 6 C s 274 -4.270817 10 S s
155 4.049972 6 C s 184 -3.913933 7 C s
217 -3.856461 8 C s 72 3.711162 3 C s
126 -3.391475 5 C s 157 2.991951 6 C py
340 2.671006 15 H s 142 -2.614492 5 C dxz
Vector 219 Occ=0.000000D+00 E= 2.077357D+00
MO Center= 6.4D-03, 3.6D-02, -7.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.039828 7 C s 159 5.528329 6 C s
155 4.738789 6 C s 274 -3.949217 10 S s
68 -3.890225 3 C s 213 3.829214 8 C s
156 -2.674010 6 C px 340 2.639567 15 H s
186 -2.588484 7 C py 74 -2.428172 3 C py
Vector 220 Occ=0.000000D+00 E= 2.095509D+00
MO Center= 5.7D-01, 1.4D-01, 3.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.305156 6 C dxy 155 6.060135 6 C s
217 -5.297560 8 C s 184 -4.854494 7 C s
72 4.588242 3 C s 173 3.974673 6 C dyz
126 -3.882724 5 C s 141 3.860384 5 C dxy
159 3.783225 6 C s 340 -3.544153 15 H s
Vector 221 Occ=0.000000D+00 E= 2.126265D+00
MO Center= -1.3D-02, 3.5D-02, -3.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 5.999976 6 C dxy 213 -5.312459 8 C s
340 -4.751683 15 H s 70 -4.634510 3 C py
141 3.733281 5 C dxy 173 3.577601 6 C dyz
350 -3.590288 16 H s 199 3.438920 7 C dxy
217 -3.340766 8 C s 155 3.214903 6 C s
Vector 222 Occ=0.000000D+00 E= 2.140061D+00
MO Center= 7.7D-01, 9.6D-01, 5.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -12.388954 5 C s 97 11.408914 4 C s
68 -7.717487 3 C s 155 6.109036 6 C s
99 -5.492425 4 C py 143 -5.017131 5 C dyy
127 4.647014 5 C px 113 4.492703 4 C dxz
213 4.387652 8 C s 184 -3.923134 7 C s
Vector 223 Occ=0.000000D+00 E= 2.193830D+00
MO Center= -1.5D+00, 1.3D+00, -8.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.852158 4 C s 126 -1.725548 5 C s
26 -1.378334 1 C dxz 217 -1.212372 8 C s
68 -1.169537 3 C s 113 1.104060 4 C dxz
170 1.023229 6 C dxy 24 0.991360 1 C dxx
55 -0.928973 2 O dxz 29 -0.923476 1 C dzz
Vector 224 Occ=0.000000D+00 E= 2.252698D+00
MO Center= -6.5D-01, 3.5D-01, -4.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.001440 3 C s 97 8.963717 4 C s
184 -8.850706 7 C s 217 -8.701270 8 C s
126 -8.091868 5 C s 155 7.439967 6 C s
214 6.023524 8 C px 188 -5.685234 7 C s
70 5.120415 3 C py 43 -5.013048 2 O s
Vector 225 Occ=0.000000D+00 E= 2.299615D+00
MO Center= 1.6D+00, -1.2D+00, 8.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.221560 5 C s 340 -5.241572 15 H s
140 4.658749 5 C dxx 142 4.547998 5 C dxz
172 -4.095128 6 C dyy 114 -3.915924 4 C dyy
159 3.893824 6 C s 93 -3.496785 4 C s
169 -3.319360 6 C dxx 330 3.161585 14 H s
Vector 226 Occ=0.000000D+00 E= 2.353415D+00
MO Center= 8.9D-01, -6.2D-01, 4.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.093327 15 H s 114 3.575394 4 C dyy
140 -3.262372 5 C dxx 330 -3.176650 14 H s
142 -3.112179 5 C dxz 126 2.996339 5 C s
122 -2.867408 5 C s 39 -2.733320 2 O s
97 -2.524987 4 C s 10 2.197184 1 C s
Vector 227 Occ=0.000000D+00 E= 2.375560D+00
MO Center= 6.6D-01, -6.0D-01, 3.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.463336 3 C s 39 4.184039 2 O s
217 -3.776158 8 C s 201 -3.607104 7 C dyy
350 3.136772 16 H s 180 -3.098268 7 C s
227 2.679008 8 C dxx 188 -2.331751 7 C s
155 -2.206533 6 C s 229 2.095033 8 C dxz
Vector 228 Occ=0.000000D+00 E= 2.385892D+00
MO Center= -1.2D+00, 4.0D-01, -7.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.054177 3 C s 39 2.736136 2 O s
86 2.276915 3 C dyz 229 2.178205 8 C dxz
217 -2.026716 8 C s 232 1.670573 8 C dzz
188 -1.462352 7 C s 330 -1.457801 14 H s
231 1.445246 8 C dyz 114 1.429196 4 C dyy
Vector 229 Occ=0.000000D+00 E= 2.390515D+00
MO Center= 2.0D+00, -1.6D+00, 1.1D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.813125 6 C s 39 2.490207 2 O s
10 -2.474352 1 C s 97 -2.461195 4 C s
126 2.370298 5 C s 213 -2.167453 8 C s
155 2.056295 6 C s 128 2.040175 5 C py
72 -1.920996 3 C s 132 1.896365 5 C py
Vector 230 Occ=0.000000D+00 E= 2.398807D+00
MO Center= -1.3D-01, 5.2D-01, -8.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 6.473808 4 C dyy 330 -6.432701 14 H s
72 5.806660 3 C s 340 4.431877 15 H s
93 3.988146 4 C s 142 -3.450851 5 C dxz
140 -3.078426 5 C dxx 101 2.905828 4 C s
83 2.743502 3 C dxy 213 2.751296 8 C s
Vector 231 Occ=0.000000D+00 E= 2.466685D+00
MO Center= 2.1D+00, -1.9D+00, 1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.435427 7 C s 213 -5.650769 8 C s
156 4.432402 6 C px 159 -4.057865 6 C s
217 3.431522 8 C s 158 3.354643 6 C pz
70 -3.201741 3 C py 155 -2.938447 6 C s
128 2.888208 5 C py 72 -2.663857 3 C s
Vector 232 Occ=0.000000D+00 E= 2.511459D+00
MO Center= 2.1D+00, -1.9D+00, 1.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.954350 5 C s 184 -4.141730 7 C s
97 -2.613142 4 C s 213 2.609916 8 C s
157 -2.060256 6 C py 293 -1.629197 10 S dxx
122 -1.599913 5 C s 214 1.429078 8 C px
281 1.424012 10 S px 140 -1.394642 5 C dxx
Vector 233 Occ=0.000000D+00 E= 2.532843D+00
MO Center= -2.2D-01, 4.9D-01, -1.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.683842 2 O s 159 5.151928 6 C s
230 3.274222 8 C dyy 350 -3.200932 16 H s
85 -3.112270 3 C dyy 201 3.005954 7 C dyy
122 -2.839142 5 C s 93 2.773202 4 C s
103 2.745516 4 C py 83 -2.653443 3 C dxy
Vector 234 Occ=0.000000D+00 E= 2.583667D+00
MO Center= -6.3D-01, 3.8D-02, -3.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.558215 3 C dxy 39 4.526992 2 O s
159 3.450013 6 C s 86 2.926823 3 C dyz
157 -2.854248 6 C py 217 -2.863232 8 C s
229 2.807617 8 C dxz 230 -2.750073 8 C dyy
201 -2.694406 7 C dyy 200 2.580042 7 C dxz
Vector 235 Occ=0.000000D+00 E= 2.687869D+00
MO Center= -2.2D-01, 3.6D-01, -1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.009412 2 O s 70 -3.236274 3 C py
72 2.990970 3 C s 41 -2.904780 2 O py
155 2.844064 6 C s 64 -2.781918 3 C s
350 -2.740638 16 H s 242 -2.619386 9 O s
82 -2.474117 3 C dxx 84 -2.359369 3 C dxz
Vector 236 Occ=0.000000D+00 E= 2.727605D+00
MO Center= -1.0D+00, 6.6D-01, -6.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.389321 4 C s 155 5.342692 6 C s
126 -4.727058 5 C s 83 -4.416072 3 C dxy
330 4.323170 14 H s 184 -4.239098 7 C s
68 -3.883644 3 C s 114 -3.858704 4 C dyy
340 -3.801681 15 H s 213 3.638524 8 C s
Vector 237 Occ=0.000000D+00 E= 2.743432D+00
MO Center= -1.5D+00, 1.3D+00, -8.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.864038 3 C s 97 -5.359567 4 C s
68 4.710722 3 C s 330 -4.410429 14 H s
83 4.317069 3 C dxy 114 4.272380 4 C dyy
213 -4.030391 8 C s 184 3.897463 7 C s
340 3.657102 15 H s 70 -3.508325 3 C py
Vector 238 Occ=0.000000D+00 E= 2.792805D+00
MO Center= 5.3D-01, -6.5D-01, 5.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.575284 10 S s 267 2.383696 10 S s
161 2.255862 6 C py 160 -2.072166 6 C px
126 1.933231 5 C s 360 -1.751053 17 H s
184 -1.549614 7 C s 242 1.522487 9 O s
73 -1.405973 3 C px 155 -1.404154 6 C s
Vector 239 Occ=0.000000D+00 E= 2.808164D+00
MO Center= 5.8D-01, -1.2D+00, 7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.630354 3 C s 126 -3.576316 5 C s
360 2.799891 17 H s 267 -2.642485 10 S s
184 2.533100 7 C s 217 -2.412685 8 C s
157 2.370987 6 C py 156 2.221033 6 C px
97 2.183027 4 C s 242 -1.973484 9 O s
Vector 240 Occ=0.000000D+00 E= 2.822658D+00
MO Center= -9.2D-01, -6.2D-01, -4.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.819279 9 O s 214 4.171285 8 C px
274 -3.541998 10 S s 217 3.182582 8 C s
330 -2.842766 14 H s 114 2.652542 4 C dyy
83 2.577590 3 C dxy 161 -2.558997 6 C py
160 2.538218 6 C px 216 2.530428 8 C pz
Vector 241 Occ=0.000000D+00 E= 2.846915D+00
MO Center= -1.5D+00, 1.3D-02, -9.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.283931 9 O s 68 -7.613399 3 C s
228 -5.989054 8 C dxy 214 5.896048 8 C px
83 -5.481243 3 C dxy 184 -4.658325 7 C s
243 4.586794 9 O px 39 -4.469505 2 O s
159 -4.315073 6 C s 97 4.193142 4 C s
Vector 242 Occ=0.000000D+00 E= 2.987631D+00
MO Center= 8.0D-01, 3.8D-01, 5.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.575096 10 S s 14 -1.214315 1 C s
360 -1.207846 17 H s 157 -1.196366 6 C py
156 -1.139488 6 C px 161 1.132210 6 C py
96 1.045034 4 C pz 154 -0.978215 6 C pz
162 -0.948314 6 C pz 128 -0.924688 5 C py
Vector 243 Occ=0.000000D+00 E= 3.009157D+00
MO Center= 8.3D-01, 2.1D-01, 5.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.246011 10 S s 125 1.231696 5 C pz
340 -1.061085 15 H s 155 1.046245 6 C s
126 -0.944110 5 C s 121 -0.826547 5 C pz
170 0.785357 6 C dxy 300 -0.746757 11 H s
183 -0.727223 7 C pz 140 0.689220 5 C dxx
Vector 244 Occ=0.000000D+00 E= 3.021908D+00
MO Center= -1.6D+00, 2.0D+00, -9.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.799253 3 C s 300 -5.202198 11 H s
217 -5.096813 8 C s 188 -3.257908 7 C s
12 3.124448 1 C py 274 3.078781 10 S s
6 2.894533 1 C s 69 -2.880289 3 C px
97 2.625650 4 C s 10 -2.499092 1 C s
Vector 245 Occ=0.000000D+00 E= 3.040406D+00
MO Center= -4.2D-01, 1.9D-01, -2.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.776082 3 C s 68 1.155535 3 C s
67 1.091032 3 C pz 300 -1.090065 11 H s
217 -0.947397 8 C s 183 -0.921889 7 C pz
14 -0.847991 1 C s 160 -0.849258 6 C px
340 -0.800250 15 H s 73 -0.780144 3 C px
Vector 246 Occ=0.000000D+00 E= 3.062638D+00
MO Center= -4.8D-01, -4.2D-02, -2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.257671 8 C pz 274 1.189908 10 S s
213 -1.136926 8 C s 340 -1.107000 15 H s
330 -1.064363 14 H s 99 1.042219 4 C py
72 -1.001038 3 C s 97 -0.941032 4 C s
216 -0.942539 8 C pz 70 -0.913852 3 C py
Vector 247 Occ=0.000000D+00 E= 3.073813D+00
MO Center= -4.0D-01, 1.6D+00, -1.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 4.617053 14 H s 97 4.328408 4 C s
72 4.098661 3 C s 43 -3.744659 2 O s
70 3.669772 3 C py 99 -3.627274 4 C py
300 -3.407747 11 H s 39 -2.966819 2 O s
69 -2.952620 3 C px 213 2.889879 8 C s
Vector 248 Occ=0.000000D+00 E= 3.159783D+00
MO Center= -1.8D-01, 2.4D-01, -7.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.213074 8 C s 72 4.877391 3 C s
184 4.817230 7 C s 159 4.488625 6 C s
68 2.680352 3 C s 186 2.688641 7 C py
350 2.661772 16 H s 126 -2.504911 5 C s
340 -2.506473 15 H s 188 -2.471454 7 C s
Vector 249 Occ=0.000000D+00 E= 3.177943D+00
MO Center= 8.0D-02, -1.1D-01, 4.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.159774 7 C s 186 5.038590 7 C py
213 -5.040105 8 C s 68 4.377458 3 C s
214 -4.128654 8 C px 155 -3.875007 6 C s
39 3.808825 2 O s 350 3.749830 16 H s
72 2.824450 3 C s 216 -2.732135 8 C pz
Vector 250 Occ=0.000000D+00 E= 3.219260D+00
MO Center= -1.1D+00, 1.0D+00, -6.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.430072 3 C s 97 -5.853302 4 C s
39 4.129052 2 O s 10 4.059123 1 C s
99 4.072905 4 C py 217 -3.783519 8 C s
72 3.469576 3 C s 159 3.151168 6 C s
126 3.071696 5 C s 330 -2.853508 14 H s
Vector 251 Occ=0.000000D+00 E= 3.238982D+00
MO Center= -5.6D-01, 7.7D-01, -2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.879941 3 C s 39 4.517915 2 O s
72 4.428559 3 C s 97 -4.228771 4 C s
217 -3.563433 8 C s 43 -3.067567 2 O s
10 2.534008 1 C s 126 2.419831 5 C s
99 2.364757 4 C py 188 -2.168029 7 C s
Vector 252 Occ=0.000000D+00 E= 3.281923D+00
MO Center= -5.1D-01, 6.0D-01, -3.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.822139 2 O s 184 2.574278 7 C s
320 2.563280 13 H s 10 -2.318081 1 C s
213 -1.458384 8 C s 155 -1.404782 6 C s
72 -1.372975 3 C s 186 1.187084 7 C py
14 1.128842 1 C s 300 1.074212 11 H s
Vector 253 Occ=0.000000D+00 E= 3.288000D+00
MO Center= -8.9D-01, 7.4D-01, -4.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.688744 2 O s 10 -4.014196 1 C s
310 3.477639 12 H s 72 -3.040080 3 C s
320 2.968134 13 H s 242 2.571262 9 O s
246 -1.703785 9 O s 14 1.678452 1 C s
6 -1.618235 1 C s 101 -1.508801 4 C s
Vector 254 Occ=0.000000D+00 E= 3.292669D+00
MO Center= -7.1D-02, 4.2D-01, 2.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -2.002219 9 O s 184 1.882223 7 C s
213 -1.582150 8 C s 217 -1.519885 8 C s
72 1.496153 3 C s 97 -1.358580 4 C s
155 -1.329333 6 C s 126 1.274097 5 C s
214 -0.988068 8 C px 310 -0.894461 12 H s
Vector 255 Occ=0.000000D+00 E= 3.304808D+00
MO Center= -2.0D+00, 1.4D+00, -1.3D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.872127 7 C s 213 -3.459799 8 C s
126 2.999097 5 C s 242 -2.779806 9 O s
155 -2.688295 6 C s 97 -2.634779 4 C s
72 2.476645 3 C s 186 1.984614 7 C py
320 -1.690308 13 H s 217 -1.676656 8 C s
Vector 256 Occ=0.000000D+00 E= 3.311572D+00
MO Center= -1.2D+00, 1.0D+00, -6.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.980638 7 C s 213 -3.802432 8 C s
242 -3.621614 9 O s 126 3.375555 5 C s
155 -3.114953 6 C s 97 -2.786173 4 C s
186 2.366386 7 C py 72 2.262957 3 C s
274 -2.061042 10 S s 214 -2.018158 8 C px
Vector 257 Occ=0.000000D+00 E= 3.368498D+00
MO Center= -1.2D-01, 2.5D-01, -4.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.887955 5 C s 97 -6.777108 4 C s
184 4.579581 7 C s 68 4.307123 3 C s
99 3.765917 4 C py 72 3.161981 3 C s
127 -3.057263 5 C px 330 -2.674332 14 H s
122 -2.612923 5 C s 93 2.380247 4 C s
Vector 258 Occ=0.000000D+00 E= 3.417296D+00
MO Center= -9.2D-01, 4.8D-01, -5.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.189038 9 O s 213 2.741083 8 C s
155 -2.564666 6 C s 320 -2.432571 13 H s
310 -2.395924 12 H s 340 2.138436 15 H s
39 -1.988281 2 O s 6 1.894711 1 C s
14 -1.816584 1 C s 72 1.730076 3 C s
Vector 259 Occ=0.000000D+00 E= 3.447518D+00
MO Center= -5.1D-01, 6.3D-01, -2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.587294 8 C s 126 -2.176085 5 C s
242 1.860619 9 O s 184 -1.721929 7 C s
159 -1.607519 6 C s 155 1.505934 6 C s
274 1.261991 10 S s 186 -1.072775 7 C py
216 0.919520 8 C pz 320 -0.910023 13 H s
Vector 260 Occ=0.000000D+00 E= 3.457555D+00
MO Center= -4.9D-02, 3.0D-01, 1.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.328766 9 O s 155 4.789812 6 C s
184 -3.793872 7 C s 213 3.506806 8 C s
186 -3.043011 7 C py 214 2.104452 8 C px
39 1.958876 2 O s 68 -1.735952 3 C s
157 1.729016 6 C py 97 -1.651084 4 C s
Vector 261 Occ=0.000000D+00 E= 3.473164D+00
MO Center= 3.7D-01, 3.3D-01, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.574773 6 C s 217 -4.373869 8 C s
72 3.913462 3 C s 155 -3.922841 6 C s
126 3.890402 5 C s 213 -2.733666 8 C s
74 -2.623479 3 C py 68 2.439649 3 C s
330 -2.299511 14 H s 141 -2.144869 5 C dxy
Vector 262 Occ=0.000000D+00 E= 3.484492D+00
MO Center= -2.2D-01, 6.5D-01, -1.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.841898 3 C s 217 -6.631242 8 C s
97 -5.518407 4 C s 159 5.330821 6 C s
188 -3.313368 7 C s 74 -3.204000 3 C py
155 -3.194446 6 C s 340 2.338183 15 H s
242 2.016859 9 O s 184 1.876982 7 C s
Vector 263 Occ=0.000000D+00 E= 3.491456D+00
MO Center= 1.9D-02, -1.6D-01, 1.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.411220 6 C s 217 1.869078 8 C s
72 -1.852671 3 C s 242 1.817522 9 O s
68 -1.331170 3 C s 188 0.996486 7 C s
196 -0.995887 7 C dyz 159 -0.950573 6 C s
185 -0.954221 7 C px 213 -0.891236 8 C s
Vector 264 Occ=0.000000D+00 E= 3.499086D+00
MO Center= -2.7D-01, 4.7D-02, -1.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.115729 6 C s 68 -7.261656 3 C s
242 6.147468 9 O s 97 5.046146 4 C s
184 -3.460897 7 C s 10 -2.624163 1 C s
69 -2.284600 3 C px 217 2.281840 8 C s
98 -2.229136 4 C px 127 2.186566 5 C px
Vector 265 Occ=0.000000D+00 E= 3.519751D+00
MO Center= -3.1D-01, 4.3D-01, -1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.833768 4 C s 184 -3.389088 7 C s
242 3.312470 9 O s 213 2.528624 8 C s
10 -2.326351 1 C s 246 -1.853887 9 O s
69 -1.583418 3 C px 155 -1.461883 6 C s
171 -1.275795 6 C dxz 143 1.181124 5 C dyy
Vector 266 Occ=0.000000D+00 E= 3.547431D+00
MO Center= 3.6D-02, 7.5D-01, 6.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.075106 4 C s 213 -3.044993 8 C s
159 2.505631 6 C s 350 2.453926 16 H s
39 -2.263708 2 O s 217 -2.235020 8 C s
215 -2.211794 8 C py 127 2.107828 5 C px
99 -2.093578 4 C py 10 1.843817 1 C s
Vector 267 Occ=0.000000D+00 E= 3.552548D+00
MO Center= 6.0D-02, 1.5D-01, 5.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.987816 7 C s 213 -1.778214 8 C s
242 -1.707988 9 O s 214 -1.422019 8 C px
186 0.942532 7 C py 156 0.837236 6 C px
70 -0.779196 3 C py 159 0.780962 6 C s
274 -0.754428 10 S s 69 0.743883 3 C px
Vector 268 Occ=0.000000D+00 E= 3.569065D+00
MO Center= -4.6D-01, 6.9D-01, -2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.112841 7 C s 97 -5.354070 4 C s
213 -4.387979 8 C s 242 -4.070136 9 O s
155 -4.026004 6 C s 68 3.813066 3 C s
214 -3.293633 8 C px 186 2.909068 7 C py
126 2.194778 5 C s 216 -2.008655 8 C pz
Vector 269 Occ=0.000000D+00 E= 3.571415D+00
MO Center= -2.2D-01, 2.1D-01, -1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.148161 7 C s 242 -5.998664 9 O s
213 -5.585856 8 C s 97 -4.981863 4 C s
186 4.995658 7 C py 214 -4.970977 8 C px
155 -4.464257 6 C s 216 -3.351702 8 C pz
68 3.144148 3 C s 159 -2.583433 6 C s
Vector 270 Occ=0.000000D+00 E= 3.578903D+00
MO Center= -2.2D-01, 3.3D-01, -1.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.707553 4 C s 71 -0.971256 3 C pz
80 0.879614 3 C dyz 231 0.874893 8 C dyz
72 0.864788 3 C s 225 -0.860651 8 C dyz
98 -0.698120 4 C px 184 -0.640114 7 C s
202 -0.624221 7 C dyz 77 -0.609877 3 C dxy
Vector 271 Occ=0.000000D+00 E= 3.621224D+00
MO Center= 1.7D-01, -1.6D-02, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.985756 5 C s 97 -4.137174 4 C s
39 3.364687 2 O s 213 -3.352307 8 C s
155 -2.486764 6 C s 159 -2.324321 6 C s
70 -2.256344 3 C py 214 -2.255010 8 C px
242 -1.888786 9 O s 122 -1.842500 5 C s
Vector 272 Occ=0.000000D+00 E= 3.638905D+00
MO Center= -1.5D+00, 1.3D+00, -8.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.059867 8 C s 126 -8.449502 5 C s
39 -8.058987 2 O s 155 6.716852 6 C s
184 -6.536758 7 C s 68 -6.398237 3 C s
97 6.170342 4 C s 242 5.791220 9 O s
99 -4.646816 4 C py 70 4.433803 3 C py
Vector 273 Occ=0.000000D+00 E= 3.684287D+00
MO Center= -1.2D+00, 7.2D-01, -6.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.673918 8 C s 126 -4.718279 5 C s
39 4.512511 2 O s 155 3.788637 6 C s
68 -3.251841 3 C s 159 2.911943 6 C s
184 -2.882070 7 C s 350 -2.793697 16 H s
217 -2.523818 8 C s 10 -2.281424 1 C s
Vector 274 Occ=0.000000D+00 E= 3.689831D+00
MO Center= -2.1D+00, 1.5D+00, -1.2D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.176422 8 C s 310 -3.375767 12 H s
9 2.577020 1 C pz 320 2.500001 13 H s
126 -2.410247 5 C s 70 2.256940 3 C py
155 2.007754 6 C s 184 -2.004425 7 C s
28 -1.877738 1 C dyz 13 1.845067 1 C pz
Vector 275 Occ=0.000000D+00 E= 3.699054D+00
MO Center= -1.7D-01, 1.3D-01, -8.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.237199 6 C s 70 -4.730462 3 C py
39 3.892295 2 O s 217 -3.517516 8 C s
43 3.277299 2 O s 74 -3.287198 3 C py
157 2.934640 6 C py 242 -2.575304 9 O s
102 -2.481983 4 C px 228 -2.447122 8 C dxy
Vector 276 Occ=0.000000D+00 E= 3.712898D+00
MO Center= 2.6D-01, 1.6D-01, 2.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.246657 5 C s 97 -1.041191 4 C s
159 1.043501 6 C s 39 0.883831 2 O s
115 -0.858341 4 C dyz 155 -0.856294 6 C s
229 -0.813508 8 C dxz 232 -0.812865 8 C dzz
129 -0.757604 5 C pz 310 0.743967 12 H s
Vector 277 Occ=0.000000D+00 E= 3.720963D+00
MO Center= 1.5D-01, 1.8D-01, 1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.238897 3 C s 97 -1.118417 4 C s
155 -1.111816 6 C s 228 1.048732 8 C dxy
126 0.854817 5 C s 231 -0.858062 8 C dyz
138 0.850106 5 C dyz 225 0.840526 8 C dyz
184 0.752900 7 C s 144 -0.745401 5 C dyz
Vector 278 Occ=0.000000D+00 E= 3.740787D+00
MO Center= 5.8D-02, 3.7D-01, 8.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.091141 4 C s 68 14.486947 3 C s
126 10.910351 5 C s 155 -9.583580 6 C s
184 7.615458 7 C s 213 -5.716698 8 C s
99 5.636872 4 C py 69 5.068504 3 C px
214 -4.595157 8 C px 127 -4.206979 5 C px
Vector 279 Occ=0.000000D+00 E= 3.761971D+00
MO Center= 2.3D-01, 9.7D-02, 1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.368891 3 C s 97 -4.514776 4 C s
213 -3.516072 8 C s 126 2.943223 5 C s
155 -2.669402 6 C s 184 2.437355 7 C s
186 1.976156 7 C py 10 1.524407 1 C s
98 1.416671 4 C px 157 -1.405824 6 C py
Vector 280 Occ=0.000000D+00 E= 3.766893D+00
MO Center= -9.9D-02, 3.0D-01, -3.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.112656 6 C s 72 4.041024 3 C s
184 -3.737405 7 C s 217 -2.975246 8 C s
68 2.712014 3 C s 126 -2.272417 5 C s
10 2.217658 1 C s 188 -1.887544 7 C s
160 -1.871540 6 C px 330 -1.812422 14 H s
Vector 281 Occ=0.000000D+00 E= 3.774900D+00
MO Center= -5.0D-02, 4.1D-01, 1.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.546911 6 C s 126 6.386784 5 C s
157 -2.607310 6 C py 159 -2.405375 6 C s
72 -2.215682 3 C s 217 2.173520 8 C s
128 -2.083553 5 C py 74 1.990810 3 C py
127 -1.954738 5 C px 97 -1.891087 4 C s
Vector 282 Occ=0.000000D+00 E= 3.782420D+00
MO Center= -3.3D-02, 4.0D-01, 8.1D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -12.491217 6 C s 126 11.894284 5 C s
184 7.213600 7 C s 97 -7.092156 4 C s
68 6.922839 3 C s 213 -5.812399 8 C s
157 -4.296645 6 C py 99 4.251435 4 C py
72 -4.024298 3 C s 186 3.943724 7 C py
Vector 283 Occ=0.000000D+00 E= 3.826296D+00
MO Center= -8.9D-02, 5.5D-01, -1.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.471516 8 C s 68 -5.063996 3 C s
184 -4.781840 7 C s 340 -4.158617 15 H s
330 3.916377 14 H s 217 -3.891379 8 C s
39 -3.512498 2 O s 155 2.990648 6 C s
10 2.869077 1 C s 70 2.800467 3 C py
Vector 284 Occ=0.000000D+00 E= 3.851788D+00
MO Center= -1.2D+00, 9.1D-01, -6.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.776904 2 O s 72 5.597114 3 C s
68 5.131851 3 C s 155 -5.116559 6 C s
184 5.077708 7 C s 213 -5.084899 8 C s
126 4.986732 5 C s 97 -4.413861 4 C s
70 -4.067580 3 C py 242 -3.972456 9 O s
Vector 285 Occ=0.000000D+00 E= 3.861015D+00
MO Center= -2.1D-01, 3.4D-01, -7.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.237604 3 C s 213 -6.254239 8 C s
155 -5.412297 6 C s 126 5.376804 5 C s
184 5.199127 7 C s 97 -4.522527 4 C s
72 3.969343 3 C s 39 3.516038 2 O s
214 -3.063685 8 C px 70 -2.929423 3 C py
Vector 286 Occ=0.000000D+00 E= 3.894474D+00
MO Center= 1.6D-01, -3.7D-01, 3.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.684529 8 C s 126 -5.429946 5 C s
68 -5.204065 3 C s 70 4.865213 3 C py
97 4.743978 4 C s 155 4.557632 6 C s
217 3.959608 8 C s 184 -3.872037 7 C s
274 -3.339773 10 S s 39 -3.270576 2 O s
Vector 287 Occ=0.000000D+00 E= 3.901481D+00
MO Center= 1.3D+00, -2.2D+00, 1.6D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.794121 8 C s 159 6.498780 6 C s
217 -4.933963 8 C s 184 4.773613 7 C s
68 4.395998 3 C s 97 -4.129980 4 C s
155 -3.497272 6 C s 126 3.304540 5 C s
101 -2.826508 4 C s 74 -2.459420 3 C py
Vector 288 Occ=0.000000D+00 E= 3.918213D+00
MO Center= 3.6D-01, -1.3D-01, 3.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.517623 5 C s 267 -2.380720 10 S s
157 -1.745270 6 C py 159 1.751945 6 C s
160 1.684645 6 C px 274 -1.515495 10 S s
161 -1.479425 6 C py 266 -1.319761 10 S s
231 -1.304714 8 C dyz 144 1.131608 5 C dyz
Vector 289 Occ=0.000000D+00 E= 3.927832D+00
MO Center= 3.4D-01, -4.7D-01, 4.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.696550 10 S s 68 2.983833 3 C s
266 2.395415 10 S s 159 -2.045048 6 C s
184 1.938125 7 C s 213 -1.704199 8 C s
14 -1.580607 1 C s 157 1.485579 6 C py
160 -1.449754 6 C px 228 1.415562 8 C dxy
Vector 290 Occ=0.000000D+00 E= 3.953836D+00
MO Center= 5.6D-01, -3.9D-01, 4.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -3.777548 8 C s 217 -3.685556 8 C s
184 3.441769 7 C s 14 2.730676 1 C s
155 -2.610255 6 C s 122 -2.564361 5 C s
143 -2.493969 5 C dyy 98 2.337529 4 C px
274 2.319783 10 S s 156 2.270941 6 C px
Vector 291 Occ=0.000000D+00 E= 3.967379D+00
MO Center= -2.7D+00, 1.8D+00, -1.5D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.128291 8 C s 159 -1.001341 6 C s
161 -0.725772 6 C py 199 -0.707597 7 C dxy
274 -0.649441 10 S s 305 -0.647590 11 H pz
185 -0.637208 7 C px 103 -0.621841 4 C py
160 0.605758 6 C px 314 0.599576 12 H py
Vector 292 Occ=0.000000D+00 E= 3.978303D+00
MO Center= -2.2D-01, 4.0D-01, 1.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.855448 3 C s 213 -9.047430 8 C s
155 -6.860689 6 C s 184 6.794244 7 C s
97 -6.748516 4 C s 126 6.138824 5 C s
70 -4.700941 3 C py 214 -4.302771 8 C px
242 -3.788747 9 O s 186 3.653054 7 C py
Vector 293 Occ=0.000000D+00 E= 3.990268D+00
MO Center= -4.4D-01, -2.3D-01, -8.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 3.786602 8 C py 126 3.424123 5 C s
184 3.172063 7 C s 10 3.101421 1 C s
155 -2.900448 6 C s 70 2.869322 3 C py
97 -2.235498 4 C s 185 -2.005697 7 C px
14 1.992986 1 C s 274 -1.795725 10 S s
Vector 294 Occ=0.000000D+00 E= 4.027751D+00
MO Center= 8.9D-02, -4.4D-01, 4.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.531029 5 C s 155 -3.774801 6 C s
242 3.059196 9 O s 97 -3.007199 4 C s
127 -2.182654 5 C px 266 2.048013 10 S s
170 1.985140 6 C dxy 68 1.832865 3 C s
172 1.814183 6 C dyy 267 1.792174 10 S s
Vector 295 Occ=0.000000D+00 E= 4.087240D+00
MO Center= -2.7D+00, 1.5D+00, -1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.089085 10 S s 217 1.015389 8 C s
160 0.811265 6 C px 323 -0.774122 13 H px
161 -0.666282 6 C py 326 0.652623 13 H px
318 -0.634524 12 H pz 242 -0.615626 9 O s
188 0.604692 7 C s 267 -0.602150 10 S s
Vector 296 Occ=0.000000D+00 E= 4.101053D+00
MO Center= -4.4D-01, 7.7D-01, -2.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.286808 3 C s 155 6.202580 6 C s
68 -5.676302 3 C s 213 5.547120 8 C s
217 -4.952988 8 C s 184 -4.866970 7 C s
126 -3.817561 5 C s 101 3.615477 4 C s
97 3.582166 4 C s 188 -3.495575 7 C s
Vector 297 Occ=0.000000D+00 E= 4.120878D+00
MO Center= 6.5D-01, 1.0D+00, 4.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -8.751877 8 C s 68 8.539625 3 C s
155 -8.169309 6 C s 184 7.123861 7 C s
126 6.262666 5 C s 97 -5.559089 4 C s
70 -3.716149 3 C py 72 3.488402 3 C s
215 -3.063254 8 C py 83 -2.898599 3 C dxy
Vector 298 Occ=0.000000D+00 E= 4.125837D+00
MO Center= 3.9D-01, 8.2D-01, 3.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.230377 3 C s 155 -9.060323 6 C s
213 -8.905021 8 C s 184 7.872713 7 C s
126 6.729680 5 C s 97 -6.176509 4 C s
70 -3.641722 3 C py 215 -3.043758 8 C py
83 -2.998958 3 C dxy 99 2.838532 4 C py
Vector 299 Occ=0.000000D+00 E= 4.161294D+00
MO Center= 7.1D-01, -4.8D-01, 4.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.680176 3 C s 213 -4.434080 8 C s
155 -4.379174 6 C s 184 3.708556 7 C s
126 3.261308 5 C s 97 -2.802452 4 C s
70 -1.946889 3 C py 99 1.496740 4 C py
186 1.481533 7 C py 214 -1.460959 8 C px
Vector 300 Occ=0.000000D+00 E= 4.172522D+00
MO Center= 6.6D-01, 4.6D-02, 4.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.976755 6 C px 274 -0.752577 10 S s
267 -0.711012 10 S s 355 0.666608 16 H pz
266 -0.622543 10 S s 217 0.603091 8 C s
202 -0.584025 7 C dyz 72 -0.573611 3 C s
335 -0.574672 14 H pz 358 -0.567269 16 H pz
Vector 301 Occ=0.000000D+00 E= 4.191906D+00
MO Center= -8.5D-01, 1.0D+00, -4.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.202639 3 C s 155 -3.096875 6 C s
97 -2.827610 4 C s 64 -2.572561 3 C s
274 -2.202551 10 S s 151 2.187577 6 C s
126 2.163897 5 C s 72 2.121153 3 C s
180 -2.038595 7 C s 85 -1.877003 3 C dyy
Vector 302 Occ=0.000000D+00 E= 4.226141D+00
MO Center= -4.0D-01, 5.6D-01, -2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.022746 4 C s 184 -8.878695 7 C s
155 6.949532 6 C s 126 -6.133836 5 C s
68 -5.298326 3 C s 213 5.033840 8 C s
114 -4.289611 4 C dyy 330 4.225906 14 H s
93 -3.423719 4 C s 340 -2.981693 15 H s
Vector 303 Occ=0.000000D+00 E= 4.243367D+00
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.849625 4 C s 126 -1.779227 5 C s
68 -1.740190 3 C s 10 -1.572681 1 C s
340 -1.530383 15 H s 184 -1.489599 7 C s
155 1.295576 6 C s 159 1.233175 6 C s
114 -1.176502 4 C dyy 213 1.127377 8 C s
Vector 304 Occ=0.000000D+00 E= 4.260964D+00
MO Center= -3.2D-01, 1.9D-01, -1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.599575 5 C s 97 -6.561866 4 C s
155 -6.062884 6 C s 184 4.813855 7 C s
159 4.373857 6 C s 213 -3.668906 8 C s
68 2.773250 3 C s 217 -2.749701 8 C s
122 -2.702630 5 C s 99 2.173964 4 C py
Vector 305 Occ=0.000000D+00 E= 4.275287D+00
MO Center= -6.9D-01, 6.0D-01, -3.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.893474 5 C s 97 -4.684489 4 C s
155 -3.660406 6 C s 122 -3.377203 5 C s
340 3.345919 15 H s 68 3.297928 3 C s
350 -3.156679 16 H s 201 2.709995 7 C dyy
213 -2.625625 8 C s 140 -2.505338 5 C dxx
Vector 306 Occ=0.000000D+00 E= 4.289240D+00
MO Center= 6.7D-02, -7.0D-02, 1.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.823051 6 C s 217 -4.284010 8 C s
242 -2.973626 9 O s 267 -2.861583 10 S s
184 2.821128 7 C s 266 -2.748747 10 S s
72 2.562447 3 C s 74 -2.463425 3 C py
155 -2.334426 6 C s 68 -2.322738 3 C s
Vector 307 Occ=0.000000D+00 E= 4.304976D+00
MO Center= -1.2D+00, 7.0D-01, -7.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.791942 8 C s 159 -4.728327 6 C s
97 4.463801 4 C s 126 -4.331218 5 C s
72 -3.447219 3 C s 350 2.636710 16 H s
330 2.561978 14 H s 114 -2.523440 4 C dyy
122 2.482513 5 C s 188 2.493986 7 C s
Vector 308 Occ=0.000000D+00 E= 4.322277D+00
MO Center= 1.1D+00, -1.9D-01, 9.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.492261 7 C s 97 -4.887629 4 C s
68 3.825607 3 C s 213 -3.355721 8 C s
266 3.111487 10 S s 267 3.067572 10 S s
161 2.492675 6 C py 159 2.455697 6 C s
128 2.252964 5 C py 340 -2.235032 15 H s
Vector 309 Occ=0.000000D+00 E= 4.359550D+00
MO Center= 4.5D-01, -6.6D-02, 3.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.220896 6 C s 126 7.698025 5 C s
184 6.556060 7 C s 97 -5.688876 4 C s
213 -5.288916 8 C s 180 -4.815386 7 C s
93 4.696091 4 C s 72 4.670850 3 C s
217 -4.683042 8 C s 122 -4.639624 5 C s
Vector 310 Occ=0.000000D+00 E= 4.395406D+00
MO Center= -2.9D-01, -5.1D-02, -1.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.548310 6 C s 217 4.202370 8 C s
159 -3.908998 6 C s 39 3.739624 2 O s
70 -2.880149 3 C py 213 -2.808196 8 C s
184 -2.557067 7 C s 72 -2.274341 3 C s
185 -2.272955 7 C px 340 -2.250995 15 H s
Vector 311 Occ=0.000000D+00 E= 4.428265D+00
MO Center= -1.8D+00, 1.0D+00, -9.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.421587 1 C s 155 3.917742 6 C s
72 3.465196 3 C s 39 -3.153827 2 O s
43 -3.106415 2 O s 14 2.651542 1 C s
126 -2.476059 5 C s 215 2.389511 8 C py
101 2.088034 4 C s 70 1.934165 3 C py
Vector 312 Occ=0.000000D+00 E= 4.467869D+00
MO Center= 2.3D-01, 1.2D-01, 2.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.331032 4 C s 217 -5.789780 8 C s
68 -5.699012 3 C s 72 5.659791 3 C s
155 -3.440047 6 C s 93 -3.392097 4 C s
201 3.110426 7 C dyy 340 -3.096138 15 H s
188 -3.048669 7 C s 350 -2.895831 16 H s
Vector 313 Occ=0.000000D+00 E= 4.489389D+00
MO Center= 7.9D-01, 1.2D+00, 5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -5.760305 5 C py 98 5.683963 4 C px
184 -5.081038 7 C s 70 4.841924 3 C py
72 -3.870050 3 C s 100 3.630924 4 C pz
157 -3.559429 6 C py 156 -3.499319 6 C px
185 -3.050928 7 C px 99 -2.892836 4 C py
Vector 314 Occ=0.000000D+00 E= 4.553017D+00
MO Center= -7.3D-02, -4.8D-01, -6.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.709655 8 C s 340 -5.028541 15 H s
142 4.458373 5 C dxz 72 4.265980 3 C s
159 -4.204773 6 C s 330 3.897565 14 H s
114 -3.876268 4 C dyy 141 3.346984 5 C dxy
101 3.268464 4 C s 185 3.229979 7 C px
Vector 315 Occ=0.000000D+00 E= 4.586401D+00
MO Center= 3.4D-01, -1.5D-02, 2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 4.401364 14 H s 155 3.880498 6 C s
114 -3.821999 4 C dyy 72 -3.557329 3 C s
170 -3.204679 6 C dxy 215 3.149861 8 C py
340 -3.073016 15 H s 185 -2.871713 7 C px
69 2.843759 3 C px 83 -2.752885 3 C dxy
Vector 316 Occ=0.000000D+00 E= 4.646744D+00
MO Center= -1.4D+00, 1.1D+00, -8.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.275410 8 C s 70 3.833985 3 C py
83 3.816441 3 C dxy 10 3.685504 1 C s
228 3.045247 8 C dxy 215 3.007717 8 C py
230 -2.940341 8 C dyy 72 2.624387 3 C s
170 -2.498731 6 C dxy 198 2.444750 7 C dxx
Vector 317 Occ=0.000000D+00 E= 4.725899D+00
MO Center= -6.9D-01, 1.0D+00, -3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.479547 3 C s 83 -4.904358 3 C dxy
230 4.769908 8 C dyy 93 4.425971 4 C s
122 -4.041695 5 C s 98 3.887200 4 C px
209 3.877956 8 C s 97 -3.758622 4 C s
128 -3.652623 5 C py 64 -3.615449 3 C s
Vector 318 Occ=0.000000D+00 E= 4.878525D+00
MO Center= 4.4D-01, 5.7D-01, 3.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.284638 3 C s 217 -6.001004 8 C s
97 4.701826 4 C s 159 3.542120 6 C s
188 -3.367903 7 C s 184 -3.184774 7 C s
350 2.916942 16 H s 83 2.696757 3 C dxy
160 -2.434426 6 C px 74 -2.407069 3 C py
Vector 319 Occ=0.000000D+00 E= 4.931679D+00
MO Center= 2.7D-01, 6.0D-02, 1.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.451102 15 H s 68 3.521479 3 C s
142 -3.443350 5 C dxz 141 -3.107214 5 C dxy
330 -2.870106 14 H s 114 2.545105 4 C dyy
43 -2.340028 2 O s 126 -2.338927 5 C s
213 2.170151 8 C s 140 -2.072814 5 C dxx
Vector 320 Occ=0.000000D+00 E= 5.130875D+00
MO Center= 4.2D-01, 3.9D-02, 2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.711866 6 C s 217 -3.515975 8 C s
74 -2.539439 3 C py 161 2.301425 6 C py
68 2.279262 3 C s 103 2.283336 4 C py
201 2.264677 7 C dyy 274 2.214339 10 S s
170 2.093919 6 C dxy 184 1.983983 7 C s
Vector 321 Occ=0.000000D+00 E= 5.169755D+00
MO Center= -2.7D+00, 1.6D+00, -1.5D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.183347 1 C pz 22 -1.087775 1 C dyz
72 -1.054319 3 C s 310 -0.847136 12 H s
325 0.717518 13 H pz 320 0.670161 13 H s
19 0.655090 1 C dxy 7 -0.623088 1 C px
217 0.604861 8 C s 313 -0.593839 12 H px
Vector 322 Occ=0.000000D+00 E= 5.207441D+00
MO Center= -1.5D+00, 2.0D+00, -9.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.453047 3 C s 38 1.290335 2 O pz
42 -1.043681 2 O pz 34 -1.008587 2 O pz
217 -1.012696 8 C s 188 -0.733391 7 C s
75 -0.725908 3 C pz 36 -0.712352 2 O px
160 -0.687095 6 C px 46 0.664507 2 O pz
Vector 323 Occ=0.000000D+00 E= 5.229943D+00
MO Center= -2.3D+00, 2.1D+00, -1.3D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.707276 3 C py 39 -1.589171 2 O s
8 -1.513777 1 C py 213 1.418160 8 C s
300 1.172727 11 H s 68 -1.138700 3 C s
215 1.138039 8 C py 16 0.973729 1 C py
304 -0.882399 11 H py 320 -0.826379 13 H s
Vector 324 Occ=0.000000D+00 E= 5.234446D+00
MO Center= 2.7D-01, -3.4D-01, 1.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.834266 3 C s 217 -2.573196 8 C s
188 -1.810323 7 C s 182 -1.427689 7 C py
219 -1.415390 8 C py 101 1.383888 4 C s
131 1.272915 5 C px 211 -1.206589 8 C py
94 -1.184718 4 C px 190 1.140541 7 C py
Vector 325 Occ=0.000000D+00 E= 5.301592D+00
MO Center= -1.1D-01, 6.7D-01, -1.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.287639 3 C s 217 -3.056393 8 C s
114 2.883404 4 C dyy 142 -2.254931 5 C dxz
340 2.241815 15 H s 330 -2.116769 14 H s
140 -2.066422 5 C dxx 83 1.983901 3 C dxy
188 -1.931113 7 C s 93 1.634019 4 C s
Vector 326 Occ=0.000000D+00 E= 5.307945D+00
MO Center= -1.2D+00, -4.4D-02, -7.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.358019 3 C s 217 -2.071294 8 C s
114 1.867136 4 C dyy 83 1.548892 3 C dxy
142 -1.528122 5 C dxz 340 1.429525 15 H s
213 1.399655 8 C s 330 -1.384770 14 H s
184 -1.329213 7 C s 140 -1.254235 5 C dxx
Vector 327 Occ=0.000000D+00 E= 5.363091D+00
MO Center= 3.4D-01, 1.9D-02, 2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.945964 3 C s 217 -3.300288 8 C s
124 2.611130 5 C py 112 2.050542 4 C dxy
188 -1.989032 7 C s 153 1.877973 6 C py
94 -1.798924 4 C px 97 -1.727645 4 C s
181 1.728757 7 C px 101 1.719780 4 C s
Vector 328 Occ=0.000000D+00 E= 5.627376D+00
MO Center= -1.6D+00, 6.5D-03, -1.0D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.215433 3 C py 72 3.484643 3 C s
215 3.255969 8 C py 217 -2.998243 8 C s
10 2.852550 1 C s 43 -2.277463 2 O s
159 2.050451 6 C s 99 -1.904176 4 C py
228 1.881002 8 C dxy 185 -1.849915 7 C px
Vector 329 Occ=0.000000D+00 E= 5.717878D+00
MO Center= -1.4D+00, 1.4D+00, -8.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.347054 4 C s 215 -3.453729 8 C py
69 -3.248842 3 C px 126 -3.007238 5 C s
184 -2.605072 7 C s 185 2.204451 7 C px
71 -2.139498 3 C pz 155 2.047910 6 C s
213 1.874902 8 C s 98 -1.826396 4 C px
Vector 330 Occ=0.000000D+00 E= 6.086676D+00
MO Center= -1.2D+00, 1.8D+00, -7.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.875592 8 C s 97 3.369735 4 C s
83 2.741381 3 C dxy 70 2.705185 3 C py
184 -2.690794 7 C s 68 -2.510569 3 C s
214 2.297921 8 C px 126 -1.935874 5 C s
159 1.831820 6 C s 86 1.746125 3 C dyz
Vector 331 Occ=0.000000D+00 E= 6.482954D+00
MO Center= -1.6D+00, -4.4D-01, -1.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.657560 4 C s 68 4.530119 3 C s
184 4.292852 7 C s 72 -3.827333 3 C s
155 -3.659875 6 C s 217 3.320374 8 C s
126 3.303156 5 C s 213 -3.300416 8 C s
229 -3.006030 8 C dxz 83 -2.958600 3 C dxy
Vector 332 Occ=0.000000D+00 E= 7.049852D+00
MO Center= -1.9D+00, -5.7D-01, -1.2D+00, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 1.561815 9 O dyz 251 -0.921280 9 O dxy
260 -0.822494 9 O dyz 257 0.476176 9 O dxy
159 0.459110 6 C s 231 0.441285 8 C dyz
10 0.430030 1 C s 217 -0.361598 8 C s
252 -0.348087 9 O dxz 14 0.330264 1 C s
Vector 333 Occ=0.000000D+00 E= 7.120775D+00
MO Center= -1.4D+00, 1.8D+00, -9.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.594340 2 O dyz 57 -1.039592 2 O dyz
48 -0.983741 2 O dxy 72 0.692973 3 C s
54 0.619978 2 O dxy 213 -0.606426 8 C s
28 0.566131 1 C dyz 217 -0.454771 8 C s
70 -0.450839 3 C py 39 0.408507 2 O s
Vector 334 Occ=0.000000D+00 E= 7.192778D+00
MO Center= -1.9D+00, -5.9D-01, -1.2D+00, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.867798 1 C s 230 1.735832 8 C dyy
83 -1.689484 3 C dxy 228 -1.337569 8 C dxy
64 -1.107311 3 C s 97 -1.085853 4 C s
43 -1.054782 2 O s 198 -1.039515 7 C dxx
68 1.030298 3 C s 86 -1.011012 3 C dyz
Vector 335 Occ=0.000000D+00 E= 7.199341D+00
MO Center= -1.4D+00, 1.8D+00, -9.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.963744 2 O dxz 47 -0.814114 2 O dxx
52 0.795980 2 O dzz 55 -0.670959 2 O dxz
86 0.605301 3 C dyz 58 -0.578839 2 O dzz
53 0.570232 2 O dxx 254 0.426259 9 O dyz
70 -0.420993 3 C py 26 -0.374387 1 C dxz
Vector 336 Occ=0.000000D+00 E= 7.285518D+00
MO Center= -1.8D+00, -1.5D-01, -1.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -0.803697 9 O dzz 250 0.776673 9 O dxx
252 -0.697086 9 O dxz 261 0.595755 9 O dzz
256 -0.557038 9 O dxx 258 0.503656 9 O dxz
51 -0.500177 2 O dyz 227 -0.452958 8 C dxx
254 -0.450550 9 O dyz 86 0.410245 3 C dyz
Vector 337 Occ=0.000000D+00 E= 7.319288D+00
MO Center= -1.4D+00, 2.0D+00, -8.6D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.409433 2 O s 97 -2.519859 4 C s
41 -1.750475 2 O py 93 1.600977 4 C s
84 -1.558793 3 C dxz 82 -1.461007 3 C dxx
64 -1.311000 3 C s 114 1.207398 4 C dyy
69 1.193684 3 C px 126 1.187061 5 C s
Vector 338 Occ=0.000000D+00 E= 7.516203D+00
MO Center= -1.9D+00, -3.8D-01, -1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.187372 3 C s 228 2.068545 8 C dxy
215 -1.478001 8 C py 231 1.373180 8 C dyz
10 -1.057268 1 C s 251 -1.029738 9 O dxy
83 0.981165 3 C dxy 257 0.962925 9 O dxy
69 -0.939144 3 C px 244 0.900477 9 O py
Vector 339 Occ=0.000000D+00 E= 7.622880D+00
MO Center= -1.8D+00, 1.9D-01, -1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.641843 9 O s 184 -4.135948 7 C s
68 -3.132599 3 C s 214 3.080477 8 C px
155 2.161357 6 C s 97 2.026773 4 C s
227 -2.016000 8 C dxx 213 2.004309 8 C s
216 1.996130 8 C pz 180 1.945225 7 C s
Vector 340 Occ=0.000000D+00 E= 7.699838D+00
MO Center= -1.5D+00, 1.6D+00, -9.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.107255 9 O s 39 -2.798591 2 O s
85 2.239718 3 C dyy 209 -2.160140 8 C s
68 -2.113016 3 C s 184 -2.094713 7 C s
213 2.082236 8 C s 97 1.970952 4 C s
230 -1.845708 8 C dyy 214 1.667230 8 C px
Vector 341 Occ=0.000000D+00 E= 7.747005D+00
MO Center= -1.5D+00, 1.5D+00, -9.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.041995 9 O s 213 -5.006840 8 C s
68 4.918461 3 C s 184 4.169303 7 C s
39 3.795994 2 O s 70 -3.775960 3 C py
214 -3.472254 8 C px 97 -3.365965 4 C s
64 -2.478843 3 C s 155 -2.445186 6 C s
Vector 342 Occ=0.000000D+00 E= 8.762878D+00
MO Center= 8.2D-01, 2.5D-03, 5.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.034881 6 C s 122 3.972942 5 C s
93 2.954353 4 C s 155 2.867115 6 C s
126 2.845115 5 C s 180 2.807801 7 C s
68 2.415355 3 C s 184 1.988451 7 C s
163 -1.861074 6 C dxx 168 -1.867019 6 C dzz
Vector 343 Occ=0.000000D+00 E= 8.880731D+00
MO Center= 2.1D-01, 4.1D-01, 1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.326917 4 C s 68 4.270721 3 C s
180 -3.411428 7 C s 155 -3.027513 6 C s
64 2.875551 3 C s 72 2.744481 3 C s
151 -2.737029 6 C s 97 2.330450 4 C s
108 -1.871574 4 C dyy 110 -1.864387 4 C dzz
Vector 344 Occ=0.000000D+00 E= 8.922938D+00
MO Center= -3.2D-01, -1.5D-02, -2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 4.798505 8 C s 68 3.832328 3 C s
213 3.334959 8 C s 64 2.903873 3 C s
122 -2.765656 5 C s 180 2.540255 7 C s
184 2.258331 7 C s 221 -2.171944 8 C dxx
224 -2.165599 8 C dyy 226 -2.168424 8 C dzz
Vector 345 Occ=0.000000D+00 E= 8.972665D+00
MO Center= -2.5D+00, 1.9D+00, -1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.362180 1 C s 6 5.341744 1 C s
27 -3.242567 1 C dyy 18 -3.165496 1 C dxx
21 -3.145737 1 C dyy 23 -3.156475 1 C dzz
29 -3.117443 1 C dzz 24 -3.056277 1 C dxx
43 -2.112522 2 O s 14 1.933446 1 C s
Vector 346 Occ=0.000000D+00 E= 9.076626D+00
MO Center= 1.1D-01, 1.8D-01, 9.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.736608 8 C s 126 5.047877 5 C s
68 -4.626561 3 C s 122 3.301962 5 C s
209 3.064209 8 C s 155 -2.735101 6 C s
10 -2.229930 1 C s 151 -2.186341 6 C s
217 -2.057574 8 C s 184 -2.038385 7 C s
Vector 347 Occ=0.000000D+00 E= 9.113704D+00
MO Center= 2.3D-01, 1.0D-01, 1.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.421873 7 C s 97 5.391226 4 C s
159 5.394777 6 C s 68 -4.535501 3 C s
155 -4.145555 6 C s 217 -3.422421 8 C s
180 3.214938 7 C s 93 2.921779 4 C s
151 -2.493966 6 C s 64 -2.357825 3 C s
Vector 348 Occ=0.000000D+00 E= 9.214925D+00
MO Center= 3.4D-01, 2.0D-01, 2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.430654 4 C s 126 7.231140 5 C s
213 -7.085804 8 C s 68 6.861283 3 C s
155 -6.702515 6 C s 184 6.612785 7 C s
159 2.573519 6 C s 122 2.270565 5 C s
93 -2.113823 4 C s 217 -1.988902 8 C s
Vector 349 Occ=0.000000D+00 E= 1.249275D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 5.259521 10 S s 267 4.534138 10 S s
264 -3.194052 10 S s 160 -3.072776 6 C px
274 2.973584 10 S s 161 2.632875 6 C py
287 -2.522098 10 S dxx 290 -2.519768 10 S dyy
292 -2.520252 10 S dzz 217 -2.470807 8 C s
Vector 350 Occ=0.000000D+00 E= 1.750540D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.378503 7 C s 273 -1.283106 10 S pz
270 1.123803 10 S pz 72 1.103771 3 C s
280 0.915439 10 S pz 217 -0.895807 8 C s
157 0.866536 6 C py 156 0.834786 6 C px
185 0.817868 7 C px 128 0.772517 5 C py
Vector 351 Occ=0.000000D+00 E= 1.761086D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.621676 5 C s 274 -1.328970 10 S s
217 1.220978 8 C s 271 1.049583 10 S px
160 1.028236 6 C px 97 -0.957556 4 C s
268 -0.912221 10 S px 272 0.896300 10 S py
72 -0.882646 3 C s 157 -0.867480 6 C py
Vector 352 Occ=0.000000D+00 E= 1.788762D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.526403 7 C s 155 -3.054445 6 C s
126 2.962333 5 C s 159 -2.870802 6 C s
213 -2.388065 8 C s 217 1.955003 8 C s
97 -1.846876 4 C s 156 1.833852 6 C px
157 -1.688890 6 C py 186 1.681086 7 C py
Vector 353 Occ=0.000000D+00 E= 1.799958D+01
MO Center= -1.5D+00, 1.4D+00, -9.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 6.515270 2 O s 39 6.304043 2 O s
238 3.805912 9 O s 242 3.458200 9 O s
50 -2.888810 2 O dyy 47 -2.854722 2 O dxx
52 -2.865197 2 O dzz 53 -2.537356 2 O dxx
58 -2.500480 2 O dzz 56 -2.424167 2 O dyy
Vector 354 Occ=0.000000D+00 E= 1.814240D+01
MO Center= -1.8D+00, 1.2D-02, -1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.639058 9 O s 238 6.323650 9 O s
213 4.876324 8 C s 39 -4.771364 2 O s
68 -4.430898 3 C s 184 -3.870344 7 C s
35 -3.645984 2 O s 214 3.068798 8 C px
97 3.040653 4 C s 72 -3.006030 3 C s
Vector 355 Occ=0.000000D+00 E= 3.489004D+01
MO Center= 4.1D-01, 1.0D-01, 2.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.307788 5 C s 126 3.209328 5 C s
180 3.172992 7 C s 68 3.109952 3 C s
213 3.115137 8 C s 184 2.938235 7 C s
93 2.743757 4 C s 10 2.631006 1 C s
97 2.525662 4 C s 151 2.259594 6 C s
Vector 356 Occ=0.000000D+00 E= 3.550929D+01
MO Center= -2.4D+00, 1.7D+00, -1.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.653742 1 C s 6 4.581430 1 C s
2 -4.365173 1 C s 27 -3.349891 1 C dyy
29 -3.236753 1 C dzz 24 -3.188053 1 C dxx
18 -2.671563 1 C dxx 21 -2.677968 1 C dyy
23 -2.679916 1 C dzz 1 2.445034 1 C s
Vector 357 Occ=0.000000D+00 E= 3.595796D+01
MO Center= 5.5D-01, -2.1D-01, 3.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.770736 5 C s 184 -4.692912 7 C s
122 4.026404 5 C s 180 -4.028741 7 C s
118 -3.153139 5 C s 176 3.089227 7 C s
72 2.677927 3 C s 10 -2.509087 1 C s
201 2.418484 7 C dyy 140 -2.359204 5 C dxx
Vector 358 Occ=0.000000D+00 E= 3.601645D+01
MO Center= -1.9D-01, 5.4D-01, -9.2D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.927900 8 C s 97 -5.124633 4 C s
93 -3.954706 4 C s 209 3.687005 8 C s
184 -3.507334 7 C s 205 -3.248446 8 C s
89 3.115195 4 C s 126 3.092299 5 C s
114 2.609861 4 C dyy 227 -2.550520 8 C dxx
Vector 359 Occ=0.000000D+00 E= 3.625729D+01
MO Center= -1.2D-01, 6.7D-01, -5.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.557434 3 C s 159 -6.013236 6 C s
64 4.206500 3 C s 155 3.901661 6 C s
60 -3.838958 3 C s 97 -3.379030 4 C s
217 3.352536 8 C s 85 -3.314101 3 C dyy
74 3.033340 3 C py 82 -3.040307 3 C dxx
Vector 360 Occ=0.000000D+00 E= 3.632227D+01
MO Center= 5.8D-01, -2.4D-01, 3.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.178062 6 C s 151 4.960829 6 C s
72 -3.655501 3 C s 147 -3.653276 6 C s
217 3.642277 8 C s 159 -2.685463 6 C s
209 -2.657782 8 C s 172 -2.568554 6 C dyy
169 -2.498590 6 C dxx 93 -2.448275 4 C s
Vector 361 Occ=0.000000D+00 E= 3.666553D+01
MO Center= 7.0D-02, 1.7D-01, 5.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.216251 8 C s 97 4.386308 4 C s
184 -4.150429 7 C s 68 -4.069903 3 C s
126 -3.556041 5 C s 159 -3.231887 6 C s
155 3.213782 6 C s 93 2.999011 4 C s
209 2.865240 8 C s 180 -2.714939 7 C s
Vector 362 Occ=0.000000D+00 E= 6.775578D+01
MO Center= -1.8D+00, 1.8D-01, -1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.576788 9 O s 238 4.233298 9 O s
39 3.645850 2 O s 234 -3.630082 9 O s
35 2.950757 2 O s 31 -2.438611 2 O s
233 2.258810 9 O s 213 2.222944 8 C s
261 -2.216918 9 O dzz 256 -2.205487 9 O dxx
Vector 363 Occ=0.000000D+00 E= 6.852722D+01
MO Center= -1.5D+00, 1.3D+00, -9.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.325305 2 O s 242 -5.595832 9 O s
213 -5.181738 8 C s 68 4.958698 3 C s
35 4.261238 2 O s 184 4.089439 7 C s
31 -3.685670 2 O s 70 -3.505762 3 C py
72 3.359464 3 C s 97 -3.268381 4 C s
Vector 364 Occ=0.000000D+00 E= 1.947622D+02
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 1.950479 10 S s 264 -1.742757 10 S s
262 -1.553833 10 S s 266 1.199199 10 S s
267 1.059381 10 S s 265 0.835846 10 S s
160 -0.745664 6 C px 274 0.731219 10 S s
161 0.639225 6 C py 287 -0.609259 10 S dxx
center of mass
--------------
x = 0.05372307 y = -0.04956510 z = 0.01296696
moments of inertia (a.u.)
------------------
1849.415049478100 899.052454314616 -929.370051217536
899.052454314616 2131.360389558434 508.856515137913
-929.370051217536 508.856515137913 2848.433693893085
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -41.000000 -41.000000 81.000000
1 1 0 0 0.426900 0.240937 0.240937 -0.054974
1 0 1 0 0.636448 0.359936 0.359936 -0.083424
1 0 0 1 0.593095 0.383461 0.383461 -0.173826
2 2 0 0 -65.900429 -454.499737 -454.499737 843.099044
2 1 1 0 1.967665 241.176141 241.176141 -480.384617
2 1 0 1 -6.944556 -254.402164 -254.402164 501.859772
2 0 2 0 -59.729910 -379.939121 -379.939121 700.148332
2 0 1 1 -0.919799 137.515389 137.515389 -275.950577
2 0 0 2 -57.844766 -184.831459 -184.831459 311.818152
Line search:
step= 1.00 grad=-2.3D-05 hess= 2.2D-05 energy= -819.791609 mode=accept
new step= 1.00 predicted energy= -819.791609
--------
Step 5
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.60968696 1.94040293 -1.51230641
2 O 8.0000 -1.36597721 2.15251037 -0.85183986
3 C 6.0000 -0.61696521 1.09348037 -0.35569752
4 C 6.0000 0.49438395 1.47487669 0.37581269
5 C 6.0000 1.38970609 0.54763152 0.92421908
6 C 6.0000 1.14031980 -0.80158659 0.69997414
7 C 6.0000 0.03361754 -1.21193730 -0.03232028
8 C 6.0000 -0.92672546 -0.30558425 -0.59066425
9 O 8.0000 -1.93957345 -0.70689721 -1.24830884
10 S 16.0000 2.34605440 -2.00567267 1.30866696
11 H 1.0000 -2.97925358 2.94431491 -1.73375620
12 H 1.0000 -3.32673044 1.41322056 -0.88212039
13 H 1.0000 -2.49374801 1.37064622 -2.43092795
14 H 1.0000 0.65968200 2.53620127 0.51973173
15 H 1.0000 2.23575511 0.87234539 1.51500666
16 H 1.0000 -0.13792534 -2.26128397 -0.23095130
17 H 1.0000 1.49276555 -2.81743325 1.95944603
Atomic Mass
-----------
C 12.000000
O 15.994910
S 31.972070
H 1.007825
Effective nuclear repulsion energy (a.u.) 566.7177375664
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0549741136 -0.0834240073 -0.1738263546
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 17
No. of electrons : 82
Alpha electrons : 41
Beta electrons : 41
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 368
number of shells: 156
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 17.0 434
S 1.00 88 21.0 590
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 844
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.13040E-07
Largest S eigenvalue : 9.17423E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.13D-07 1.86D-06 6.32D-06 9.17D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Time after variat. SCF: 1880.6
Time prior to 1st pass: 1880.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249494
Stack Space remaining (MW): 62.26 62256812
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -819.7916090162 -1.39D+03 7.06D-06 2.13D-07 1907.9
d= 0,ls=0.0,diis 2 -819.7916089222 9.41D-08 5.24D-06 1.06D-06 1934.9
Total DFT energy = -819.791608922170
One electron energy = -2261.637424542753
Coulomb energy = 958.900002740250
Exchange-Corr. energy = -83.771924686033
Nuclear repulsion energy = 566.717737566366
Numeric. integr. density = 81.999931469523
Total iterative time = 54.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-8.871736D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 0.654154 10 S s 262 0.410929 10 S s
Vector 2 Occ=2.000000D+00 E=-1.900415D+01
MO Center= -1.4D+00, 2.2D+00, -8.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552752 2 O s 31 0.463121 2 O s
39 0.044775 2 O s
Vector 3 Occ=2.000000D+00 E=-1.889030D+01
MO Center= -1.9D+00, -7.1D-01, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.552712 9 O s 234 0.463252 9 O s
242 0.047217 9 O s 213 0.026206 8 C s
Vector 4 Occ=2.000000D+00 E=-1.007866D+01
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565260 1 C s 2 0.453124 1 C s
10 0.079668 1 C s 6 0.027153 1 C s
Vector 5 Occ=2.000000D+00 E=-1.006712D+01
MO Center= -6.2D-01, 1.1D+00, -3.6D-01, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564840 3 C s 60 0.452340 3 C s
68 0.063855 3 C s 64 0.031600 3 C s
Vector 6 Occ=2.000000D+00 E=-1.006234D+01
MO Center= -9.3D-01, -3.0D-01, -5.9D-01, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.564845 8 C s 205 0.452550 8 C s
213 0.050497 8 C s 209 0.034552 8 C s
Vector 7 Occ=2.000000D+00 E=-1.005451D+01
MO Center= 1.1D+00, -8.0D-01, 7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565248 6 C s 147 0.452663 6 C s
155 0.051003 6 C s 159 -0.038094 6 C s
151 0.035969 6 C s 217 0.030211 8 C s
Vector 8 Occ=2.000000D+00 E=-1.002073D+01
MO Center= 5.0D-01, 1.5D+00, 3.8D-01, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564047 4 C s 89 0.451822 4 C s
97 0.039787 4 C s 93 0.037437 4 C s
117 0.035393 5 C s 118 0.028447 5 C s
184 0.026974 7 C s
Vector 9 Occ=2.000000D+00 E=-1.001643D+01
MO Center= 1.4D+00, 5.5D-01, 9.2D-01, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564050 5 C s 118 0.451863 5 C s
126 0.045327 5 C s 122 0.037363 5 C s
88 -0.035515 4 C s 89 -0.028343 4 C s
Vector 10 Occ=2.000000D+00 E=-1.000320D+01
MO Center= 3.4D-02, -1.2D+00, -3.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565146 7 C s 176 0.452774 7 C s
184 0.040449 7 C s 180 0.036986 7 C s
Vector 11 Occ=2.000000D+00 E=-7.803466D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 0.589677 10 S s 264 0.521146 10 S s
263 -0.320505 10 S s 262 -0.119587 10 S s
266 0.027897 10 S s
Vector 12 Occ=2.000000D+00 E=-5.767111D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.583913 10 S py 273 -0.392952 10 S pz
269 0.311985 10 S py 270 -0.209927 10 S pz
271 0.067554 10 S px 279 0.051055 10 S py
268 0.036039 10 S px 280 -0.034121 10 S pz
Vector 13 Occ=2.000000D+00 E=-5.763531D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.698972 10 S px 268 0.373601 10 S px
272 -0.102045 10 S py 278 0.060394 10 S px
269 -0.054583 10 S py 273 -0.031782 10 S pz
Vector 14 Occ=2.000000D+00 E=-5.757615D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.587274 10 S pz 272 0.385552 10 S py
270 0.314027 10 S pz 269 0.206181 10 S py
271 0.082953 10 S px 280 0.049090 10 S pz
268 0.044371 10 S px 279 0.032393 10 S py
Vector 15 Occ=2.000000D+00 E=-9.047867D-01
MO Center= -1.4D+00, 1.9D+00, -8.6D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.504218 2 O s 39 0.329902 2 O s
31 -0.169281 2 O s 64 0.124528 3 C s
6 0.112151 1 C s 30 -0.109600 2 O s
68 0.095515 3 C s 97 -0.067053 4 C s
37 -0.064898 2 O py 209 0.063632 8 C s
Vector 16 Occ=2.000000D+00 E=-8.083408D-01
MO Center= -1.6D+00, -5.2D-01, -1.0D+00, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.457708 9 O s 242 0.363238 9 O s
209 0.203292 8 C s 213 0.162530 8 C s
234 -0.159091 9 O s 233 -0.103149 9 O s
68 -0.096345 3 C s 205 -0.096454 8 C s
180 0.084949 7 C s 39 -0.082627 2 O s
Vector 17 Occ=2.000000D+00 E=-6.963414D-01
MO Center= 7.3D-01, -1.6D-01, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.280509 6 C s 122 0.226553 5 C s
93 0.198328 4 C s 266 0.189936 10 S s
180 0.165201 7 C s 64 0.133156 3 C s
265 -0.105941 10 S s 242 -0.103932 9 O s
147 -0.101962 6 C s 238 -0.099730 9 O s
Vector 18 Occ=2.000000D+00 E=-6.327558D-01
MO Center= 5.7D-01, -1.1D-01, 4.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.365720 10 S s 93 -0.217734 4 C s
64 -0.208376 3 C s 265 -0.199280 10 S s
267 0.170367 10 S s 151 0.161664 6 C s
6 0.139611 1 C s 68 -0.126628 3 C s
264 -0.122811 10 S s 155 0.088555 6 C s
Vector 19 Occ=2.000000D+00 E=-5.788941D-01
MO Center= -3.6D-01, 4.6D-01, -1.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.336666 10 S s 6 -0.288560 1 C s
265 -0.180664 10 S s 267 0.159454 10 S s
122 -0.157377 5 C s 64 0.136538 3 C s
36 0.113195 2 O px 264 -0.111161 10 S s
2 0.103448 1 C s 10 -0.101292 1 C s
Vector 20 Occ=2.000000D+00 E=-5.655395D-01
MO Center= 2.9D-01, -2.2D-01, 1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.302769 7 C s 122 -0.223503 5 C s
209 0.191800 8 C s 93 -0.176379 4 C s
184 0.165969 7 C s 238 -0.140305 9 O s
242 -0.130199 9 O s 266 -0.129992 10 S s
176 -0.114233 7 C s 97 -0.105684 4 C s
Vector 21 Occ=2.000000D+00 E=-5.186097D-01
MO Center= -5.3D-01, 5.7D-01, -2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.265718 1 C s 266 0.232401 10 S s
64 0.176118 3 C s 151 -0.174699 6 C s
35 -0.172517 2 O s 122 -0.142492 5 C s
39 -0.131239 2 O s 93 0.125123 4 C s
265 -0.122645 10 S s 209 0.112414 8 C s
Vector 22 Occ=2.000000D+00 E=-4.493239D-01
MO Center= 1.1D-02, 3.4D-01, 2.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.223677 4 C s 180 0.197417 7 C s
64 -0.157352 3 C s 209 -0.145125 8 C s
211 -0.130093 8 C py 122 -0.110394 5 C s
66 0.105919 3 C py 97 0.104866 4 C s
330 0.104064 14 H s 124 0.091362 5 C py
Vector 23 Occ=2.000000D+00 E=-4.200259D-01
MO Center= -2.8D-01, 2.9D-01, -1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.221202 6 C s 209 -0.201463 8 C s
266 -0.128713 10 S s 122 -0.126077 5 C s
64 0.119932 3 C s 6 0.116419 1 C s
181 0.113625 7 C px 238 0.106767 9 O s
36 0.103637 2 O px 66 0.099640 3 C py
Vector 24 Occ=2.000000D+00 E=-3.691061D-01
MO Center= -4.0D-01, 8.5D-01, -2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.131127 2 O px 37 -0.126350 2 O py
340 0.126773 15 H s 122 0.107934 5 C s
41 -0.106217 2 O py 184 0.104016 7 C s
65 -0.100294 3 C px 40 0.097251 2 O px
151 -0.097377 6 C s 339 0.096476 15 H s
Vector 25 Occ=2.000000D+00 E=-3.387113D-01
MO Center= -4.9D-01, 6.6D-01, -2.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.123528 2 O py 8 0.118675 1 C py
181 -0.113448 7 C px 211 -0.113058 8 C py
124 -0.110351 5 C py 300 0.108014 11 H s
152 0.106554 6 C px 41 0.103580 2 O py
94 -0.102445 4 C px 159 0.098930 6 C s
Vector 26 Occ=2.000000D+00 E=-3.209692D-01
MO Center= 7.3D-01, -2.9D-01, 5.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 0.207627 10 S py 283 -0.147443 10 S pz
360 -0.142894 17 H s 153 -0.128879 6 C py
95 0.124184 4 C py 279 0.116449 10 S py
213 0.111285 8 C s 330 0.102935 14 H s
359 -0.095264 17 H s 122 -0.094404 5 C s
Vector 27 Occ=2.000000D+00 E=-3.171542D-01
MO Center= -2.1D+00, 1.7D+00, -1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.222822 1 C pz 38 0.177599 2 O pz
5 0.157164 1 C pz 42 0.153415 2 O pz
320 -0.143112 13 H s 310 0.140481 12 H s
13 0.130684 1 C pz 36 -0.126417 2 O px
34 0.121423 2 O pz 319 -0.110644 13 H s
Vector 28 Occ=2.000000D+00 E=-2.857463D-01
MO Center= -9.5D-01, 8.9D-01, -5.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191039 1 C py 300 0.161763 11 H s
4 0.135930 1 C py 299 0.123678 11 H s
12 0.115450 1 C py 211 0.114047 8 C py
301 0.097486 11 H s 181 0.096114 7 C px
281 -0.093782 10 S px 266 -0.092302 10 S s
Vector 29 Occ=2.000000D+00 E=-2.770510D-01
MO Center= 8.2D-02, 1.9D-01, 5.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.180731 7 C py 95 0.166806 4 C py
64 -0.150475 3 C s 209 0.150324 8 C s
350 -0.139343 16 H s 330 0.135091 14 H s
178 0.127305 7 C py 186 0.123473 7 C py
91 0.117494 4 C py 349 -0.117602 16 H s
Vector 30 Occ=2.000000D+00 E=-2.588988D-01
MO Center= 8.6D-01, -7.8D-02, 5.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.166180 10 S px 266 0.163670 10 S s
267 0.162816 10 S s 283 -0.145730 10 S pz
360 -0.135196 17 H s 94 0.132820 4 C px
125 -0.124549 5 C pz 95 -0.110137 4 C py
124 0.098878 5 C py 90 0.094228 4 C px
Vector 31 Occ=2.000000D+00 E=-2.445756D-01
MO Center= -2.4D-01, -5.0D-01, -1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.187942 9 O s 239 -0.158266 9 O px
238 0.156270 9 O s 210 0.150396 8 C px
182 0.137359 7 C py 123 0.122908 5 C px
241 -0.121204 9 O pz 243 -0.119220 9 O px
281 0.115985 10 S px 235 -0.112822 9 O px
Vector 32 Occ=2.000000D+00 E=-2.301500D-01
MO Center= -4.4D-01, 2.9D-01, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.148771 8 C pz 96 0.119425 4 C pz
9 -0.117758 1 C pz 67 0.116871 3 C pz
65 -0.101142 3 C px 208 0.098090 8 C pz
360 -0.096760 17 H s 38 0.088040 2 O pz
266 0.086595 10 S s 5 -0.085131 1 C pz
Vector 33 Occ=2.000000D+00 E=-2.105650D-01
MO Center= -3.4D-01, 4.4D-01, -2.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.274070 3 C s 217 -0.188603 8 C s
281 0.181784 10 S px 37 -0.154780 2 O py
153 0.145882 6 C py 41 -0.139472 2 O py
8 0.121274 1 C py 124 -0.119941 5 C py
101 0.117074 4 C s 188 -0.117455 7 C s
Vector 34 Occ=2.000000D+00 E=-2.016572D-01
MO Center= 3.4D-01, -7.0D-01, 1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.244511 10 S px 159 -0.165839 6 C s
210 -0.137553 8 C px 278 0.135867 10 S px
282 -0.133850 10 S py 217 0.132189 8 C s
239 0.130708 9 O px 284 0.122829 10 S px
242 -0.120024 9 O s 154 -0.113357 6 C pz
Vector 35 Occ=2.000000D+00 E=-1.898521D-01
MO Center= -9.8D-01, 9.3D-01, -6.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.277277 3 C s 217 0.272315 8 C s
37 0.256687 2 O py 41 0.231334 2 O py
33 0.177402 2 O py 159 -0.156739 6 C s
39 0.154838 2 O s 188 0.153026 7 C s
211 0.133107 8 C py 66 -0.130410 3 C py
Vector 36 Occ=2.000000D+00 E=-1.776965D-01
MO Center= -9.9D-01, 7.5D-01, -6.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.244490 2 O pz 42 0.229825 2 O pz
34 0.167953 2 O pz 241 -0.125669 9 O pz
159 -0.124861 6 C s 245 -0.110014 9 O pz
36 -0.109175 2 O px 320 0.108707 13 H s
281 -0.104554 10 S px 183 -0.101941 7 C pz
Vector 37 Occ=2.000000D+00 E=-1.630557D-01
MO Center= 1.3D-01, -4.8D-01, 1.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.177147 9 O pz 245 0.161555 9 O pz
159 -0.160098 6 C s 212 0.144762 8 C pz
283 -0.137564 10 S pz 125 -0.133128 5 C pz
239 -0.128503 9 O px 237 0.121785 9 O pz
154 -0.112662 6 C pz 243 -0.111393 9 O px
Vector 38 Occ=2.000000D+00 E=-1.217163D-01
MO Center= 1.5D+00, -9.4D-01, 9.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.518322 6 C s 283 0.381627 10 S pz
101 -0.275532 4 C s 132 0.264058 5 C py
282 0.255978 10 S py 286 0.247541 10 S pz
217 -0.239909 8 C s 102 -0.189166 4 C px
280 0.188998 10 S pz 285 0.181172 10 S py
Vector 39 Occ=2.000000D+00 E=-7.616938D-02
MO Center= 4.4D-01, -1.7D-01, 2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.359171 6 C s 217 -0.219891 8 C s
102 -0.208076 4 C px 101 -0.206541 4 C s
283 0.190273 10 S pz 132 0.188974 5 C py
96 0.163948 4 C pz 183 -0.162671 7 C pz
274 0.157343 10 S s 154 -0.152197 6 C pz
Vector 40 Occ=2.000000D+00 E=-6.075631D-02
MO Center= -1.6D+00, -5.3D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -0.441318 8 C s 72 0.437534 3 C s
240 -0.364018 9 O py 244 -0.363897 9 O py
159 0.330897 6 C s 188 -0.260235 7 C s
236 -0.255110 9 O py 219 -0.164133 8 C py
215 0.158555 8 C py 248 -0.116548 9 O py
Vector 41 Occ=2.000000D+00 E=-2.069893D-02
MO Center= -4.9D-01, 1.5D-02, -3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 0.250775 10 S s 241 -0.210761 9 O pz
245 -0.204471 9 O pz 160 -0.201777 6 C px
161 0.175788 6 C py 73 -0.172750 3 C px
125 -0.151063 5 C pz 129 -0.150054 5 C pz
187 0.149314 7 C pz 67 0.148371 3 C pz
Vector 42 Occ=0.000000D+00 E= 9.442264D-02
MO Center= 6.2D-01, -5.0D-01, 1.1D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.617330 6 C s 274 5.527420 10 S s
217 -4.989637 8 C s 14 3.843536 1 C s
74 -3.296645 3 C py 161 2.975962 6 C py
160 -2.890714 6 C px 342 -2.597337 15 H s
103 2.552959 4 C py 188 -2.261483 7 C s
Vector 43 Occ=0.000000D+00 E= 9.731013D-02
MO Center= -1.9D+00, 1.5D+00, -6.3D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.415614 1 C s 302 -3.022912 11 H s
274 -2.545780 10 S s 72 -2.366840 3 C s
217 1.606712 8 C s 362 1.586792 17 H s
332 -1.368159 14 H s 103 1.327012 4 C py
188 1.205314 7 C s 219 1.016378 8 C py
Vector 44 Occ=0.000000D+00 E= 1.076353D-01
MO Center= 1.5D+00, 1.8D+00, 1.2D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.281100 3 C s 217 -6.460605 8 C s
159 5.846460 6 C s 342 -4.394086 15 H s
332 -3.738676 14 H s 103 3.338078 4 C py
131 3.296575 5 C px 188 -3.129956 7 C s
160 -2.689923 6 C px 74 -2.572736 3 C py
Vector 45 Occ=0.000000D+00 E= 1.229362D-01
MO Center= 2.3D+00, -2.1D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 3.213774 10 S s 342 -2.543801 15 H s
275 -1.702451 10 S px 131 1.650659 5 C px
188 -1.631930 7 C s 276 1.557879 10 S py
217 -1.532080 8 C s 132 1.391544 5 C py
352 1.326314 16 H s 133 1.267321 5 C pz
Vector 46 Occ=0.000000D+00 E= 1.282142D-01
MO Center= -9.4D-01, 1.7D+00, -3.6D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.877692 1 C s 342 -4.454610 15 H s
332 4.207993 14 H s 274 -3.885076 10 S s
302 3.521020 11 H s 159 3.426243 6 C s
73 3.015317 3 C px 16 -2.890182 1 C py
312 -2.873837 12 H s 131 2.530867 5 C px
Vector 47 Occ=0.000000D+00 E= 1.318289D-01
MO Center= 3.0D-01, -1.1D+00, -2.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.268760 6 C s 352 -6.050386 16 H s
190 -5.412073 7 C py 103 4.527450 4 C py
274 4.452672 10 S s 161 4.340553 6 C py
332 -3.911929 14 H s 342 3.662115 15 H s
217 -3.360083 8 C s 131 -3.130022 5 C px
Vector 48 Occ=0.000000D+00 E= 1.377780D-01
MO Center= -1.5D+00, 8.0D-01, 6.3D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.725576 6 C s 274 -4.336221 10 S s
302 -4.094762 11 H s 312 4.052798 12 H s
332 3.459574 14 H s 16 2.578478 1 C py
14 -2.275509 1 C s 160 2.195959 6 C px
103 -2.178344 4 C py 352 -2.172175 16 H s
Vector 49 Occ=0.000000D+00 E= 1.424182D-01
MO Center= -2.2D+00, 9.8D-01, -2.4D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 4.757744 13 H s 159 2.410146 6 C s
312 -2.170511 12 H s 274 -2.027780 10 S s
302 -1.905252 11 H s 14 -1.708959 1 C s
72 1.701536 3 C s 332 1.620164 14 H s
217 -1.427877 8 C s 16 1.270833 1 C py
Vector 50 Occ=0.000000D+00 E= 1.502934D-01
MO Center= 1.5D+00, -6.3D-01, 1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.843587 5 C px 342 -1.407804 15 H s
275 1.199200 10 S px 332 1.152329 14 H s
322 1.096398 13 H s 160 -0.979993 6 C px
72 0.943180 3 C s 103 -0.774008 4 C py
104 0.703254 4 C pz 73 0.657769 3 C px
Vector 51 Occ=0.000000D+00 E= 1.543915D-01
MO Center= 7.8D-01, -1.3D+00, 2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.921439 6 C s 352 -6.454405 16 H s
274 5.272218 10 S s 190 -4.710268 7 C py
161 4.394114 6 C py 132 4.372108 5 C py
130 4.293331 5 C s 101 -4.253220 4 C s
102 -3.725454 4 C px 160 -3.548355 6 C px
Vector 52 Occ=0.000000D+00 E= 1.608572D-01
MO Center= -9.7D-01, 1.3D+00, -4.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.051338 3 C s 217 -4.878476 8 C s
14 -2.821254 1 C s 188 -2.739065 7 C s
101 2.528738 4 C s 332 2.411484 14 H s
73 -2.099064 3 C px 15 -2.042995 1 C px
130 -1.923572 5 C s 131 1.927079 5 C px
Vector 53 Occ=0.000000D+00 E= 1.710249D-01
MO Center= 8.1D-01, -5.4D-01, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.070067 10 S s 160 -5.513386 6 C px
161 5.526064 6 C py 217 -4.483873 8 C s
162 -3.521087 6 C pz 342 -3.326554 15 H s
188 -2.754653 7 C s 133 2.148862 5 C pz
190 -1.994730 7 C py 72 1.940210 3 C s
Vector 54 Occ=0.000000D+00 E= 1.803862D-01
MO Center= 1.9D+00, -1.0D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.594797 8 C s 342 6.496025 15 H s
274 -5.067589 10 S s 160 5.025492 6 C px
159 -4.813184 6 C s 188 4.571843 7 C s
72 -4.493871 3 C s 131 -4.088450 5 C px
332 -3.834232 14 H s 132 -3.358453 5 C py
Vector 55 Occ=0.000000D+00 E= 1.903710D-01
MO Center= 5.7D-01, -1.7D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.955654 8 C s 74 7.915129 3 C py
159 -6.489147 6 C s 14 -5.441392 1 C s
103 -5.278347 4 C py 160 4.013702 6 C px
161 -3.906141 6 C py 131 -3.878954 5 C px
73 -3.839010 3 C px 188 3.803358 7 C s
Vector 56 Occ=0.000000D+00 E= 1.915895D-01
MO Center= -1.1D-01, 5.1D-01, 5.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.666112 10 S s 161 6.560867 6 C py
160 -5.051570 6 C px 72 -3.940794 3 C s
275 -3.296309 10 S px 159 -3.019842 6 C s
312 -3.007136 12 H s 101 -2.888314 4 C s
322 2.831548 13 H s 162 -2.342469 6 C pz
Vector 57 Occ=0.000000D+00 E= 2.017815D-01
MO Center= -4.3D-01, 2.0D-01, -3.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 17.659737 10 S s 159 -10.335423 6 C s
161 7.086488 6 C py 160 -5.759905 6 C px
162 -4.260763 6 C pz 275 -4.148009 10 S px
362 -3.983716 17 H s 322 -3.564479 13 H s
74 3.489652 3 C py 312 3.448655 12 H s
Vector 58 Occ=0.000000D+00 E= 2.075754D-01
MO Center= 1.1D+00, -7.0D-01, 9.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 18.144799 10 S s 217 -10.454626 8 C s
160 -8.979395 6 C px 161 7.737663 6 C py
188 -7.045656 7 C s 72 6.117709 3 C s
162 -5.238646 6 C pz 275 -4.950223 10 S px
362 -4.074188 17 H s 74 -3.247535 3 C py
Vector 59 Occ=0.000000D+00 E= 2.128200D-01
MO Center= -6.9D-01, 1.8D-01, -2.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.428349 8 C s 72 -8.849996 3 C s
188 6.256078 7 C s 219 5.383990 8 C py
74 4.396381 3 C py 159 -4.077460 6 C s
302 -3.968337 11 H s 274 -3.658272 10 S s
130 3.467866 5 C s 332 -2.784040 14 H s
Vector 60 Occ=0.000000D+00 E= 2.165955D-01
MO Center= 6.6D-01, 1.4D+00, 6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.405499 6 C s 217 -27.280339 8 C s
72 22.369079 3 C s 74 -13.753388 3 C py
188 -12.561796 7 C s 103 9.366659 4 C py
160 -8.308289 6 C px 342 -6.464807 15 H s
219 -6.415682 8 C py 14 6.093913 1 C s
Vector 61 Occ=0.000000D+00 E= 2.190003D-01
MO Center= -3.3D-01, -2.2D-01, 4.9D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.230260 8 C s 159 -12.756443 6 C s
72 -9.899598 3 C s 274 -9.467925 10 S s
188 9.251703 7 C s 160 7.387652 6 C px
74 6.818217 3 C py 14 5.434973 1 C s
161 -5.417768 6 C py 219 5.190651 8 C py
Vector 62 Occ=0.000000D+00 E= 2.229869D-01
MO Center= 6.7D-01, 4.9D-02, -3.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.108910 6 C s 217 -14.046041 8 C s
274 12.331221 10 S s 14 12.071323 1 C s
101 -11.771920 4 C s 132 10.245949 5 C py
74 -10.171559 3 C py 102 -9.799903 4 C px
161 7.994083 6 C py 160 -6.850153 6 C px
Vector 63 Occ=0.000000D+00 E= 2.294515D-01
MO Center= -8.9D-01, -1.9D-02, -5.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.731656 1 C s 217 6.406490 8 C s
159 -5.311617 6 C s 72 -5.005687 3 C s
103 -4.318887 4 C py 322 -3.935847 13 H s
332 3.519014 14 H s 246 -3.498054 9 O s
218 -3.337473 8 C px 342 3.185348 15 H s
Vector 64 Occ=0.000000D+00 E= 2.363193D-01
MO Center= 6.5D-02, 4.0D-01, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.807050 6 C s 217 -14.745653 8 C s
74 -7.832647 3 C py 188 -5.930933 7 C s
132 5.882034 5 C py 72 5.827056 3 C s
101 -5.507095 4 C s 131 -4.694995 5 C px
73 -3.843178 3 C px 191 -3.762899 7 C pz
Vector 65 Occ=0.000000D+00 E= 2.413289D-01
MO Center= -3.0D-01, -6.7D-01, 4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.027604 6 C s 74 -8.575202 3 C py
217 -8.608088 8 C s 190 -8.008887 7 C py
352 -7.865291 16 H s 274 5.543953 10 S s
101 -4.508615 4 C s 132 3.718262 5 C py
189 -3.499775 7 C px 161 3.328521 6 C py
Vector 66 Occ=0.000000D+00 E= 2.479054D-01
MO Center= 4.2D-01, 8.6D-01, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.327032 6 C s 101 -6.400055 4 C s
131 -6.023568 5 C px 103 5.694551 4 C py
14 -5.157656 1 C s 132 4.695257 5 C py
217 -4.683516 8 C s 104 -4.622334 4 C pz
332 -3.922317 14 H s 73 -3.694774 3 C px
Vector 67 Occ=0.000000D+00 E= 2.500373D-01
MO Center= -4.2D-01, 1.2D+00, 2.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.894309 10 S s 14 -12.559170 1 C s
72 9.983078 3 C s 217 -9.464375 8 C s
161 9.210450 6 C py 160 -9.009752 6 C px
73 -8.534756 3 C px 103 6.938416 4 C py
342 6.733825 15 H s 188 -5.928207 7 C s
Vector 68 Occ=0.000000D+00 E= 2.555301D-01
MO Center= 2.3D-01, -1.5D-01, -7.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.457423 6 C s 72 -9.031568 3 C s
101 -8.904523 4 C s 132 8.787196 5 C py
160 7.665158 6 C px 274 -7.581368 10 S s
190 7.380225 7 C py 352 6.591181 16 H s
162 5.670017 6 C pz 161 -5.483131 6 C py
Vector 69 Occ=0.000000D+00 E= 2.613719D-01
MO Center= -8.6D-01, 7.1D-01, -2.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.152547 3 C s 14 -7.813194 1 C s
16 6.346985 1 C py 302 -6.259447 11 H s
332 5.559344 14 H s 103 -5.519341 4 C py
352 -5.444907 16 H s 131 5.064685 5 C px
217 -5.074398 8 C s 190 -4.657283 7 C py
Vector 70 Occ=0.000000D+00 E= 2.679652D-01
MO Center= 2.2D-01, 5.4D-01, 1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.407864 3 C s 159 -42.603017 6 C s
101 36.415452 4 C s 130 -28.152696 5 C s
132 -27.653355 5 C py 102 25.246346 4 C px
188 -14.695874 7 C s 104 14.318949 4 C pz
131 11.771190 5 C px 160 -11.741949 6 C px
Vector 71 Occ=0.000000D+00 E= 2.722883D-01
MO Center= 2.6D-01, -5.3D-01, 6.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.946610 3 C s 217 -18.146660 8 C s
274 12.422649 10 S s 188 -11.602023 7 C s
101 6.777978 4 C s 190 -6.470503 7 C py
130 -6.406467 5 C s 161 6.409895 6 C py
162 -6.055520 6 C pz 160 -5.596296 6 C px
Vector 72 Occ=0.000000D+00 E= 2.777894D-01
MO Center= -6.6D-01, 1.0D+00, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.677199 6 C s 217 -27.801248 8 C s
132 15.091287 5 C py 72 12.758366 3 C s
188 -11.897569 7 C s 101 -11.810224 4 C s
102 -10.885347 4 C px 274 8.738999 10 S s
73 -8.527195 3 C px 104 -7.728706 4 C pz
Vector 73 Occ=0.000000D+00 E= 2.795548D-01
MO Center= 1.3D-01, -7.1D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.930639 3 C s 217 -8.731485 8 C s
160 -7.277628 6 C px 188 -5.155846 7 C s
274 5.076686 10 S s 190 -4.226024 7 C py
352 -4.109765 16 H s 101 3.332758 4 C s
161 3.189835 6 C py 322 -3.155083 13 H s
Vector 74 Occ=0.000000D+00 E= 2.864478D-01
MO Center= -1.0D-01, 2.4D-01, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.910420 3 C s 217 -12.094937 8 C s
188 -8.352386 7 C s 130 -7.031018 5 C s
75 -6.774938 3 C pz 104 6.523754 4 C pz
274 6.380231 10 S s 219 -5.655139 8 C py
190 4.469074 7 C py 101 4.263075 4 C s
Vector 75 Occ=0.000000D+00 E= 2.907342D-01
MO Center= -9.5D-01, 7.9D-01, -5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.180950 3 C s 217 -18.268757 8 C s
188 -10.411724 7 C s 130 -8.626211 5 C s
132 -7.875957 5 C py 74 -7.565263 3 C py
101 7.548958 4 C s 159 6.578431 6 C s
219 -6.281738 8 C py 14 4.791281 1 C s
Vector 76 Occ=0.000000D+00 E= 2.980309D-01
MO Center= -6.8D-03, 5.4D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.142773 6 C s 72 16.457588 3 C s
101 11.725987 4 C s 130 -10.140830 5 C s
103 -9.828759 4 C py 219 -7.843431 8 C py
74 7.041146 3 C py 160 -6.824786 6 C px
102 6.594393 4 C px 274 6.162466 10 S s
Vector 77 Occ=0.000000D+00 E= 3.033357D-01
MO Center= -1.1D+00, 3.3D-01, -4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 6.969439 8 C pz 162 6.287200 6 C pz
191 -6.257055 7 C pz 75 -6.105052 3 C pz
104 4.962259 4 C pz 322 4.953649 13 H s
274 -4.877762 10 S s 73 4.562488 3 C px
132 -4.019209 5 C py 190 -3.785707 7 C py
Vector 78 Occ=0.000000D+00 E= 3.146771D-01
MO Center= -8.5D-01, 1.2D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.173592 3 C s 217 -5.783842 8 C s
274 4.589336 10 S s 220 -4.260967 8 C pz
188 -4.144132 7 C s 219 -3.321292 8 C py
130 -3.084610 5 C s 160 -2.661753 6 C px
191 2.646231 7 C pz 101 2.296905 4 C s
Vector 79 Occ=0.000000D+00 E= 3.185103D-01
MO Center= 9.5D-02, -1.9D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 57.127391 3 C s 101 31.294397 4 C s
217 -28.908203 8 C s 130 -23.393555 5 C s
132 -20.987532 5 C py 188 -18.278789 7 C s
274 -17.250236 10 S s 219 -17.080062 8 C py
102 14.812493 4 C px 161 -12.780835 6 C py
Vector 80 Occ=0.000000D+00 E= 3.346299D-01
MO Center= -1.6D-01, 3.6D-01, -3.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 39.857751 6 C s 217 -21.354526 8 C s
274 -15.048293 10 S s 132 13.191758 5 C py
101 -12.103918 4 C s 74 -11.528134 3 C py
102 -11.326508 4 C px 104 -8.764632 4 C pz
160 8.511913 6 C px 188 -7.638605 7 C s
Vector 81 Occ=0.000000D+00 E= 3.434185D-01
MO Center= -8.5D-01, 6.1D-01, -5.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 40.443368 8 C s 72 -31.319503 3 C s
159 -28.380249 6 C s 188 20.930103 7 C s
74 18.971384 3 C py 219 9.546445 8 C py
130 9.485881 5 C s 160 7.866753 6 C px
14 -7.112426 1 C s 191 5.343198 7 C pz
Vector 82 Occ=0.000000D+00 E= 3.501896D-01
MO Center= -1.2D+00, 5.6D-01, -5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 35.404883 6 C s 101 -22.471104 4 C s
102 -19.905382 4 C px 132 19.492514 5 C py
130 19.224595 5 C s 72 -17.064965 3 C s
161 12.993480 6 C py 104 -11.522801 4 C pz
218 -11.531346 8 C px 74 -9.158957 3 C py
Vector 83 Occ=0.000000D+00 E= 3.558909D-01
MO Center= -1.5D-01, 9.5D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 51.258368 6 C s 217 -43.956422 8 C s
74 -31.433049 3 C py 274 25.545610 10 S s
102 -23.712066 4 C px 101 -22.747055 4 C s
132 20.739462 5 C py 161 20.708651 6 C py
188 -20.483089 7 C s 103 19.259807 4 C py
Vector 84 Occ=0.000000D+00 E= 3.637524D-01
MO Center= 3.8D-01, 1.2D-01, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 30.416494 10 S s 72 24.626105 3 C s
160 -22.280127 6 C px 217 -18.151055 8 C s
159 -16.109765 6 C s 188 -15.429490 7 C s
162 -14.487410 6 C pz 161 13.912279 6 C py
130 -11.826769 5 C s 73 -10.533393 3 C px
Vector 85 Occ=0.000000D+00 E= 3.860219D-01
MO Center= -5.7D-01, 1.0D+00, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.340325 3 C s 217 -29.138735 8 C s
159 16.916724 6 C s 188 -15.401877 7 C s
73 -11.353205 3 C px 160 -11.327161 6 C px
274 8.496927 10 S s 74 -8.294244 3 C py
161 7.654081 6 C py 162 -7.594837 6 C pz
Vector 86 Occ=0.000000D+00 E= 3.887249D-01
MO Center= 9.5D-01, -1.1D-01, 5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.012045 6 C s 217 -14.299060 8 C s
14 -9.982452 1 C s 103 8.669449 4 C py
72 7.987882 3 C s 102 -6.839019 4 C px
74 -6.092493 3 C py 132 5.920510 5 C py
130 5.582069 5 C s 188 -4.419836 7 C s
Vector 87 Occ=0.000000D+00 E= 4.017827D-01
MO Center= -6.7D-01, 2.1D-01, -4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.638564 1 C s 72 -13.281253 3 C s
159 12.561401 6 C s 73 10.818037 3 C px
132 9.916519 5 C py 274 -9.420572 10 S s
101 -9.129641 4 C s 102 -7.816694 4 C px
74 -7.616610 3 C py 160 7.556213 6 C px
Vector 88 Occ=0.000000D+00 E= 4.047465D-01
MO Center= -1.9D-01, 3.8D-01, -5.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.453616 8 C s 274 -23.379372 10 S s
159 -18.964872 6 C s 160 15.184775 6 C px
161 -12.816886 6 C py 188 12.352009 7 C s
72 -12.038232 3 C s 132 -10.346020 5 C py
162 9.436246 6 C pz 102 8.375078 4 C px
Vector 89 Occ=0.000000D+00 E= 4.070911D-01
MO Center= -7.0D-01, 9.5D-01, -4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.117333 10 S s 161 7.797000 6 C py
160 -7.299471 6 C px 217 -5.359689 8 C s
101 -4.397288 4 C s 190 -3.983563 7 C py
162 -3.292984 6 C pz 132 3.246455 5 C py
130 3.129541 5 C s 159 2.975460 6 C s
Vector 90 Occ=0.000000D+00 E= 4.156899D-01
MO Center= -1.3D-01, -2.5D-01, -9.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.027531 3 C s 101 16.743486 4 C s
217 -13.894618 8 C s 130 -13.058460 5 C s
14 -12.007375 1 C s 188 -11.682076 7 C s
132 -10.813015 5 C py 219 -10.004124 8 C py
131 9.936454 5 C px 160 -9.354749 6 C px
Vector 91 Occ=0.000000D+00 E= 4.184123D-01
MO Center= 3.8D-02, 8.0D-01, -1.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.330931 6 C s 217 -23.508206 8 C s
72 13.548899 3 C s 74 -12.592592 3 C py
132 12.616128 5 C py 188 -10.947770 7 C s
102 -10.371772 4 C px 332 7.559215 14 H s
103 -6.891724 4 C py 104 -6.807178 4 C pz
Vector 92 Occ=0.000000D+00 E= 4.324876D-01
MO Center= 8.4D-01, 7.2D-01, 3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.703474 3 C s 217 -18.077476 8 C s
188 -10.688324 7 C s 159 8.477200 6 C s
103 8.031720 4 C py 274 7.718005 10 S s
74 -6.817486 3 C py 130 -6.711127 5 C s
73 -6.209921 3 C px 160 -5.514314 6 C px
Vector 93 Occ=0.000000D+00 E= 4.368333D-01
MO Center= 1.2D+00, -5.4D-01, 8.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.409385 10 S s 72 9.909008 3 C s
160 -9.284928 6 C px 217 -9.196543 8 C s
161 7.640763 6 C py 73 -6.735540 3 C px
103 5.390520 4 C py 75 -5.120012 3 C pz
188 -4.987688 7 C s 97 4.798754 4 C s
Vector 94 Occ=0.000000D+00 E= 4.402307D-01
MO Center= 9.2D-01, -3.7D-01, 5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.627583 6 C s 72 16.540490 3 C s
101 15.568304 4 C s 102 12.389032 4 C px
132 -11.774690 5 C py 274 -11.076065 10 S s
130 -10.583816 5 C s 161 -8.882488 6 C py
104 7.322495 4 C pz 103 -6.829755 4 C py
Vector 95 Occ=0.000000D+00 E= 4.595023D-01
MO Center= -1.6D+00, -1.3D-01, -1.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.952633 3 C s 217 -19.684390 8 C s
14 14.639200 1 C s 188 -13.700512 7 C s
130 -11.926215 5 C s 101 11.703610 4 C s
160 -10.498337 6 C px 132 -9.519458 5 C py
274 9.259424 10 S s 219 -9.015105 8 C py
Vector 96 Occ=0.000000D+00 E= 4.640302D-01
MO Center= 5.9D-01, -5.5D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.354363 3 C s 101 17.018743 4 C s
130 -15.409705 5 C s 217 -14.199590 8 C s
188 -11.763334 7 C s 132 -11.329063 5 C py
102 11.040959 4 C px 159 -10.842304 6 C s
219 -9.680111 8 C py 104 7.349509 4 C pz
Vector 97 Occ=0.000000D+00 E= 4.649463D-01
MO Center= -1.6D+00, 2.4D-01, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.658010 6 C s 217 -5.628655 8 C s
73 -5.130355 3 C px 103 4.845627 4 C py
220 -4.330923 8 C pz 161 3.546188 6 C py
104 -3.299787 4 C pz 130 2.687193 5 C s
14 -2.620016 1 C s 74 -2.500178 3 C py
Vector 98 Occ=0.000000D+00 E= 4.791360D-01
MO Center= -5.4D-01, -4.9D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.308826 6 C s 217 -21.006181 8 C s
161 13.675396 6 C py 103 13.304892 4 C py
190 -11.506205 7 C py 74 -10.931964 3 C py
72 9.005161 3 C s 274 8.819071 10 S s
352 -8.331050 16 H s 188 -7.712917 7 C s
Vector 99 Occ=0.000000D+00 E= 4.831625D-01
MO Center= -3.9D-01, 4.7D-02, -4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.059854 3 C s 101 11.567486 4 C s
43 -7.828416 2 O s 130 -5.359252 5 C s
190 -5.270929 7 C py 132 -5.163147 5 C py
102 4.880703 4 C px 10 4.643346 1 C s
161 -4.159888 6 C py 352 -4.169659 16 H s
Vector 100 Occ=0.000000D+00 E= 4.856164D-01
MO Center= -1.7D-01, -4.6D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.082156 3 C s 217 -20.053167 8 C s
159 12.764904 6 C s 274 -11.169779 10 S s
188 -10.977252 7 C s 101 10.395401 4 C s
74 -10.160158 3 C py 131 6.780958 5 C px
130 -6.629822 5 C s 246 4.949588 9 O s
Vector 101 Occ=0.000000D+00 E= 4.932346D-01
MO Center= -2.9D-02, 2.6D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -18.115187 8 C s 159 17.253835 6 C s
43 -10.084709 2 O s 188 -9.793837 7 C s
72 8.297749 3 C s 160 -8.291913 6 C px
274 7.783664 10 S s 132 6.919329 5 C py
101 -5.768985 4 C s 219 -5.198840 8 C py
Vector 102 Occ=0.000000D+00 E= 5.159479D-01
MO Center= -1.8D+00, 6.6D-01, -1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 49.997953 3 C s 217 -32.723189 8 C s
188 -21.129013 7 C s 101 19.838858 4 C s
130 -16.573268 5 C s 219 -14.808235 8 C py
160 -12.890175 6 C px 132 -10.449932 5 C py
102 9.421939 4 C px 131 9.414202 5 C px
Vector 103 Occ=0.000000D+00 E= 5.251475D-01
MO Center= 4.3D-01, 1.2D-01, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.091882 3 C s 217 -6.665893 8 C s
131 4.714864 5 C px 159 4.331532 6 C s
188 -4.025322 7 C s 133 3.640210 5 C pz
342 -3.615564 15 H s 160 -3.518435 6 C px
219 -3.512359 8 C py 44 -3.107084 2 O px
Vector 104 Occ=0.000000D+00 E= 5.326365D-01
MO Center= 7.7D-01, -7.8D-01, 8.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -23.640376 8 C s 72 23.234437 3 C s
159 15.031301 6 C s 188 -12.613872 7 C s
74 -8.008029 3 C py 219 -6.419317 8 C py
130 -6.295079 5 C s 190 -5.837822 7 C py
101 5.116306 4 C s 160 -4.131997 6 C px
Vector 105 Occ=0.000000D+00 E= 5.455063D-01
MO Center= 5.0D-01, -7.5D-01, 1.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.134323 3 C s 217 -13.849108 8 C s
188 -8.998169 7 C s 219 -7.059828 8 C py
103 -6.468160 4 C py 130 -5.664367 5 C s
101 5.409975 4 C s 274 4.179484 10 S s
160 -4.124186 6 C px 332 3.445424 14 H s
Vector 106 Occ=0.000000D+00 E= 5.517567D-01
MO Center= 1.5D+00, -1.4D+00, 9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.821116 3 C s 217 -18.711701 8 C s
159 15.804568 6 C s 74 -11.498445 3 C py
188 -9.296349 7 C s 274 -7.259165 10 S s
14 5.469478 1 C s 101 5.216976 4 C s
131 5.052452 5 C px 219 -4.390296 8 C py
Vector 107 Occ=0.000000D+00 E= 5.731085D-01
MO Center= -1.7D+00, 1.3D+00, -8.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.704794 5 C s 75 4.285142 3 C pz
220 -3.464710 8 C pz 159 3.447103 6 C s
191 2.388245 7 C pz 14 2.341026 1 C s
74 -2.326046 3 C py 15 1.884651 1 C px
104 -1.862196 4 C pz 72 -1.849884 3 C s
Vector 108 Occ=0.000000D+00 E= 5.779809D-01
MO Center= 7.0D-01, -6.2D-01, 6.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.146923 6 C s 217 -18.391288 8 C s
74 -10.520635 3 C py 72 9.374627 3 C s
188 -8.120063 7 C s 14 5.782158 1 C s
102 -5.369724 4 C px 73 4.881823 3 C px
155 -4.572004 6 C s 132 4.345488 5 C py
Vector 109 Occ=0.000000D+00 E= 5.818578D-01
MO Center= 2.8D-01, -4.1D-01, 1.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.763836 6 C s 217 -11.711424 8 C s
184 -6.555850 7 C s 72 6.266714 3 C s
188 -5.483146 7 C s 74 -5.062475 3 C py
102 -5.055514 4 C px 126 4.736198 5 C s
160 -4.553310 6 C px 132 4.296114 5 C py
Vector 110 Occ=0.000000D+00 E= 5.875447D-01
MO Center= 2.8D-01, -4.8D-01, 1.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.416808 6 C s 217 -12.557222 8 C s
132 11.655561 5 C py 102 -11.148653 4 C px
74 -10.605008 3 C py 101 -8.999587 4 C s
104 -7.213876 4 C pz 130 6.574795 5 C s
184 5.420907 7 C s 14 4.980962 1 C s
Vector 111 Occ=0.000000D+00 E= 6.000362D-01
MO Center= 9.4D-02, 1.4D-01, 6.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.213643 6 C s 72 -19.162718 3 C s
101 -14.157626 4 C s 132 13.669077 5 C py
102 -11.006790 4 C px 130 10.374435 5 C s
160 10.369608 6 C px 274 -8.473291 10 S s
126 7.523373 5 C s 104 -7.345772 4 C pz
Vector 112 Occ=0.000000D+00 E= 6.009907D-01
MO Center= 1.3D-01, 3.3D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.235390 3 C s 274 11.794516 10 S s
217 -10.638864 8 C s 160 -10.347154 6 C px
188 -7.960455 7 C s 101 7.409477 4 C s
162 -6.137248 6 C pz 130 -6.055226 5 C s
161 5.187005 6 C py 102 5.097491 4 C px
Vector 113 Occ=0.000000D+00 E= 6.165214D-01
MO Center= 3.9D-01, -1.8D-02, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.280854 10 S s 161 9.473222 6 C py
72 -8.762244 3 C s 97 -8.135379 4 C s
160 -8.072293 6 C px 213 -7.262894 8 C s
159 -6.740182 6 C s 43 6.459128 2 O s
14 6.228408 1 C s 68 -4.804519 3 C s
Vector 114 Occ=0.000000D+00 E= 6.461174D-01
MO Center= -1.3D+00, 1.3D+00, -7.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -12.662786 8 C s 72 12.145086 3 C s
188 -7.701991 7 C s 97 6.855718 4 C s
130 -6.265418 5 C s 68 -6.195383 3 C s
213 -5.338923 8 C s 219 -5.353140 8 C py
103 -4.643142 4 C py 126 -4.635357 5 C s
Vector 115 Occ=0.000000D+00 E= 6.617324D-01
MO Center= 8.4D-01, -2.7D-01, 5.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 16.077827 10 S s 160 -14.063786 6 C px
161 13.126149 6 C py 217 -11.726345 8 C s
162 -8.265369 6 C pz 73 -7.570988 3 C px
184 -7.402549 7 C s 72 6.885194 3 C s
126 -6.905409 5 C s 97 6.851681 4 C s
Vector 116 Occ=0.000000D+00 E= 6.727311D-01
MO Center= 1.9D-01, 9.0D-01, 2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.755797 8 C s 72 -3.242114 3 C s
14 -3.139270 1 C s 184 2.799230 7 C s
188 2.220692 7 C s 73 -1.949909 3 C px
162 1.958667 6 C pz 219 1.758895 8 C py
97 1.747124 4 C s 267 -1.502585 10 S s
Vector 117 Occ=0.000000D+00 E= 6.769403D-01
MO Center= -1.9D+00, 1.3D+00, -7.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.101696 6 C s 72 7.527851 3 C s
217 -7.186618 8 C s 74 -4.994311 3 C py
274 -4.991120 10 S s 10 4.504626 1 C s
188 -3.333864 7 C s 126 3.202080 5 C s
11 -2.123355 1 C px 103 2.085730 4 C py
Vector 118 Occ=0.000000D+00 E= 6.845406D-01
MO Center= -1.5D+00, 9.2D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.993612 6 C s 155 5.796537 6 C s
10 5.057143 1 C s 74 -4.596935 3 C py
101 -4.459776 4 C s 72 -4.017091 3 C s
132 3.965399 5 C py 102 -3.854136 4 C px
73 3.500430 3 C px 43 3.408017 2 O s
Vector 119 Occ=0.000000D+00 E= 6.885316D-01
MO Center= -1.9D-01, 4.3D-01, -4.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.868990 3 C s 160 -4.726080 6 C px
274 4.565940 10 S s 97 -4.521724 4 C s
217 -4.043618 8 C s 72 3.451176 3 C s
161 3.363670 6 C py 267 2.389895 10 S s
188 -2.327481 7 C s 98 2.144845 4 C px
Vector 120 Occ=0.000000D+00 E= 6.887478D-01
MO Center= 5.3D-01, -5.2D-01, 3.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.021898 6 C s 72 -8.466327 3 C s
126 -7.889229 5 C s 274 6.659923 10 S s
132 5.229368 5 C py 101 -4.775410 4 C s
184 -4.304097 7 C s 68 -4.083452 3 C s
102 -3.972820 4 C px 342 -3.923080 15 H s
Vector 121 Occ=0.000000D+00 E= 7.060927D-01
MO Center= -1.4D+00, 1.3D+00, -1.4D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -24.155231 8 C s 72 22.814514 3 C s
159 14.156381 6 C s 188 -13.110956 7 C s
10 11.814806 1 C s 74 -7.153092 3 C py
219 -7.084234 8 C py 68 -6.873681 3 C s
160 -6.621446 6 C px 130 -5.549316 5 C s
Vector 122 Occ=0.000000D+00 E= 7.091900D-01
MO Center= -2.1D+00, 1.3D+00, -6.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.655199 8 C s 72 17.285996 3 C s
10 10.330531 1 C s 159 9.773613 6 C s
188 -9.696279 7 C s 14 5.912010 1 C s
219 -5.690265 8 C py 74 -5.585655 3 C py
130 -5.298574 5 C s 311 -4.537863 12 H s
Vector 123 Occ=0.000000D+00 E= 7.173223D-01
MO Center= -5.0D-01, 2.9D-01, -3.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.851955 3 C s 217 -12.286709 8 C s
130 -7.910155 5 C s 188 -7.678565 7 C s
126 6.931651 5 C s 101 6.578245 4 C s
219 -6.320921 8 C py 97 -6.147926 4 C s
68 -4.837150 3 C s 161 -4.529897 6 C py
Vector 124 Occ=0.000000D+00 E= 7.281626D-01
MO Center= -3.0D-01, -3.2D-01, -3.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.550878 8 C s 72 16.806011 3 C s
159 12.058890 6 C s 188 -8.771144 7 C s
74 -7.268461 3 C py 126 5.448119 5 C s
219 -5.074444 8 C py 10 -4.299159 1 C s
160 -3.870423 6 C px 130 -3.596294 5 C s
Vector 125 Occ=0.000000D+00 E= 7.325405D-01
MO Center= -5.5D-01, 7.3D-01, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.589428 8 C s 159 -4.166087 6 C s
184 -4.047556 7 C s 128 3.794179 5 C py
132 -3.792958 5 C py 131 3.324371 5 C px
97 -3.194018 4 C s 101 3.200097 4 C s
12 -3.073524 1 C py 301 3.059102 11 H s
Vector 126 Occ=0.000000D+00 E= 7.422716D-01
MO Center= 4.9D-01, 2.1D-01, 2.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -4.909948 10 S s 10 4.537958 1 C s
14 4.460940 1 C s 217 3.457978 8 C s
161 -3.223622 6 C py 162 2.477046 6 C pz
160 2.412968 6 C px 104 1.950323 4 C pz
133 -1.914784 5 C pz 159 -1.798030 6 C s
Vector 127 Occ=0.000000D+00 E= 7.455062D-01
MO Center= -5.7D-01, 9.6D-01, -4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.637484 6 C s 217 -18.788944 8 C s
102 -12.051861 4 C px 161 11.744805 6 C py
101 -11.248244 4 C s 74 -11.031854 3 C py
103 10.305711 4 C py 132 9.920456 5 C py
274 9.799830 10 S s 14 -9.253548 1 C s
Vector 128 Occ=0.000000D+00 E= 7.507399D-01
MO Center= -6.4D-02, 3.0D-01, -7.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.762438 6 C s 101 -16.748090 4 C s
132 16.763842 5 C py 72 -16.276631 3 C s
102 -15.804097 4 C px 130 11.672792 5 C s
74 -11.605469 3 C py 104 -10.526065 4 C pz
68 -9.597419 3 C s 14 9.046938 1 C s
Vector 129 Occ=0.000000D+00 E= 7.748642D-01
MO Center= -2.7D-01, 1.6D+00, -6.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.866046 8 C s 159 -14.979104 6 C s
14 -14.245826 1 C s 74 14.277431 3 C py
10 -10.764711 1 C s 103 -10.387620 4 C py
72 -8.284202 3 C s 188 8.165780 7 C s
160 7.376979 6 C px 68 6.560629 3 C s
Vector 130 Occ=0.000000D+00 E= 7.767834D-01
MO Center= -5.4D-02, -6.1D-02, -2.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.983809 3 C s 217 -13.775759 8 C s
188 -7.948708 7 C s 14 -7.316047 1 C s
160 -7.101565 6 C px 274 5.842694 10 S s
159 5.446559 6 C s 73 -5.337867 3 C px
126 -5.199719 5 C s 162 -4.844466 6 C pz
Vector 131 Occ=0.000000D+00 E= 7.872132D-01
MO Center= -3.3D-01, 2.6D-01, -2.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.141950 5 C s 155 -8.594151 6 C s
217 -8.455094 8 C s 274 7.558472 10 S s
72 7.008346 3 C s 160 -6.793310 6 C px
188 -5.452440 7 C s 103 5.166050 4 C py
161 4.261413 6 C py 162 -4.097855 6 C pz
Vector 132 Occ=0.000000D+00 E= 8.014736D-01
MO Center= 6.6D-01, -7.9D-02, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.614987 3 C s 217 -20.151542 8 C s
188 -12.707840 7 C s 131 11.519152 5 C px
219 -9.737284 8 C py 160 -8.275943 6 C px
159 7.907013 6 C s 133 7.420370 5 C pz
342 -6.774748 15 H s 190 6.641221 7 C py
Vector 133 Occ=0.000000D+00 E= 8.050255D-01
MO Center= -6.7D-01, 2.0D-01, -4.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.537699 8 C s 159 -19.109052 6 C s
72 -13.663844 3 C s 188 12.102730 7 C s
213 12.143660 8 C s 74 11.956279 3 C py
14 -11.203380 1 C s 10 -9.283164 1 C s
184 -8.953993 7 C s 274 -8.451891 10 S s
Vector 134 Occ=0.000000D+00 E= 8.106935D-01
MO Center= 4.6D-01, 9.9D-02, 2.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 12.857773 10 S s 161 11.522025 6 C py
213 9.059783 8 C s 160 -8.701426 6 C px
97 8.181824 4 C s 155 -6.746755 6 C s
68 -6.637809 3 C s 103 6.090388 4 C py
73 -5.702213 3 C px 14 -5.573303 1 C s
Vector 135 Occ=0.000000D+00 E= 8.208146D-01
MO Center= -4.8D-02, 2.8D-01, 2.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.830550 4 C s 68 -7.598163 3 C s
155 -6.410621 6 C s 213 6.253132 8 C s
274 4.368911 10 S s 190 4.096640 7 C py
128 -3.823020 5 C py 73 -3.801874 3 C px
72 -3.755360 3 C s 101 -3.459877 4 C s
Vector 136 Occ=0.000000D+00 E= 8.235567D-01
MO Center= 1.3D-01, 7.2D-02, -3.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.434751 4 C s 126 6.067245 5 C s
68 -5.998309 3 C s 190 4.989207 7 C py
213 3.730368 8 C s 267 -3.610130 10 S s
157 -3.290671 6 C py 217 3.011939 8 C s
155 -2.908654 6 C s 161 -2.860142 6 C py
Vector 137 Occ=0.000000D+00 E= 8.375595D-01
MO Center= 1.5D-01, -8.2D-02, 7.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.348223 8 C s 274 9.416381 10 S s
161 8.296910 6 C py 72 -7.707066 3 C s
101 -7.576411 4 C s 126 -7.160791 5 C s
159 5.160291 6 C s 160 -5.168751 6 C px
130 5.057093 5 C s 102 -4.063134 4 C px
Vector 138 Occ=0.000000D+00 E= 8.399097D-01
MO Center= 7.0D-01, -6.6D-02, 4.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 10.063117 10 S s 161 8.473230 6 C py
217 -7.144288 8 C s 159 7.051277 6 C s
213 6.893568 8 C s 101 -5.229569 4 C s
160 -5.249130 6 C px 162 -5.006137 6 C pz
103 3.818456 4 C py 190 -3.594523 7 C py
Vector 139 Occ=0.000000D+00 E= 8.516989D-01
MO Center= 1.9D-01, 2.8D-01, 3.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.481230 3 C s 217 -25.028332 8 C s
188 -14.045989 7 C s 159 13.791960 6 C s
274 12.128681 10 S s 160 -12.036787 6 C px
68 11.671726 3 C s 74 -10.628047 3 C py
155 8.799651 6 C s 161 8.572542 6 C py
Vector 140 Occ=0.000000D+00 E= 8.695965D-01
MO Center= 1.2D+00, -1.2D+00, 7.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.162939 3 C s 184 10.758047 7 C s
217 -10.179746 8 C s 155 -9.026345 6 C s
159 8.091901 6 C s 274 -7.604640 10 S s
213 -6.587384 8 C s 126 5.802214 5 C s
74 -5.255329 3 C py 188 -4.590557 7 C s
Vector 141 Occ=0.000000D+00 E= 8.730642D-01
MO Center= 2.1D-01, -6.2D-01, 2.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.891971 6 C s 213 5.307767 8 C s
217 -5.289255 8 C s 101 -4.911030 4 C s
102 -4.689639 4 C px 10 -4.655983 1 C s
97 -4.587005 4 C s 267 -4.345793 10 S s
74 -4.204701 3 C py 155 -4.121918 6 C s
Vector 142 Occ=0.000000D+00 E= 8.870386D-01
MO Center= -6.7D-02, 5.3D-01, -1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.362579 6 C s 217 -4.439649 8 C s
74 -4.093765 3 C py 10 -3.412017 1 C s
103 2.683631 4 C py 43 2.395551 2 O s
102 -2.262294 4 C px 97 1.780519 4 C s
188 -1.677076 7 C s 161 1.658119 6 C py
Vector 143 Occ=0.000000D+00 E= 9.069561D-01
MO Center= -1.3D+00, 1.5D+00, -7.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -18.350714 6 C s 10 17.905969 1 C s
43 -10.822437 2 O s 102 10.039579 4 C px
74 9.224252 3 C py 132 -8.513556 5 C py
101 8.437226 4 C s 72 6.833011 3 C s
130 -6.826373 5 C s 104 6.575702 4 C pz
Vector 144 Occ=0.000000D+00 E= 9.090040D-01
MO Center= 1.7D-01, 4.2D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.946667 3 C s 155 -9.130842 6 C s
102 4.713746 4 C px 159 -4.575900 6 C s
132 -4.430262 5 C py 97 -4.354898 4 C s
215 -4.082528 8 C py 10 3.796493 1 C s
128 -3.773593 5 C py 131 -3.530187 5 C px
Vector 145 Occ=0.000000D+00 E= 9.382779D-01
MO Center= 6.4D-01, -4.4D-01, 5.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.646122 8 C s 72 -6.415245 3 C s
68 -6.269728 3 C s 10 -5.913343 1 C s
217 5.103420 8 C s 43 5.014271 2 O s
98 -4.712414 4 C px 128 4.139355 5 C py
215 -3.416898 8 C py 70 -3.395190 3 C py
Vector 146 Occ=0.000000D+00 E= 9.424201D-01
MO Center= 3.9D-01, -2.1D-01, 4.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.704877 6 C s 217 -7.548641 8 C s
68 5.200025 3 C s 213 -4.467676 8 C s
10 4.217185 1 C s 98 4.230133 4 C px
72 4.098289 3 C s 126 -3.776434 5 C s
184 3.716347 7 C s 188 -3.366959 7 C s
Vector 147 Occ=0.000000D+00 E= 9.527911D-01
MO Center= 4.9D-01, 9.6D-02, 4.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.814827 8 C s 126 -9.725218 5 C s
184 -9.161417 7 C s 97 8.797145 4 C s
72 -6.331810 3 C s 155 6.204294 6 C s
68 -5.128814 3 C s 10 4.759731 1 C s
217 4.534428 8 C s 130 4.030875 5 C s
Vector 148 Occ=0.000000D+00 E= 9.738206D-01
MO Center= 5.4D-01, -1.2D+00, 8.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.336161 6 C s 217 -14.334087 8 C s
72 9.807945 3 C s 188 -6.703890 7 C s
74 -5.828664 3 C py 68 5.341885 3 C s
43 -4.701581 2 O s 155 -4.664705 6 C s
10 4.396548 1 C s 185 3.300399 7 C px
Vector 149 Occ=0.000000D+00 E= 9.856548D-01
MO Center= 2.5D-01, -4.8D-01, 3.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.229647 8 C s 159 -4.175455 6 C s
72 -4.090630 3 C s 213 3.889297 8 C s
188 3.425839 7 C s 246 -3.184347 9 O s
184 -2.910440 7 C s 155 2.893749 6 C s
74 2.303254 3 C py 216 -2.249285 8 C pz
Vector 150 Occ=0.000000D+00 E= 9.943382D-01
MO Center= -2.6D-01, -6.4D-02, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.360692 3 C s 213 6.938219 8 C s
184 -5.549259 7 C s 217 -3.911247 8 C s
215 -3.658123 8 C py 68 3.376543 3 C s
159 3.270748 6 C s 155 3.133598 6 C s
214 2.764357 8 C px 10 2.601836 1 C s
Vector 151 Occ=0.000000D+00 E= 1.007647D+00
MO Center= -1.9D+00, 1.2D+00, -1.1D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.385105 3 C s 217 -3.660276 8 C s
213 3.582065 8 C s 10 3.534094 1 C s
101 3.526403 4 C s 68 2.924984 3 C s
43 -2.559030 2 O s 274 -2.275296 10 S s
188 -2.254792 7 C s 130 -2.043330 5 C s
Vector 152 Occ=0.000000D+00 E= 1.021884D+00
MO Center= -1.2D-01, 1.4D-01, -1.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.399532 3 C s 68 13.652461 3 C s
159 13.357075 6 C s 217 -12.285109 8 C s
97 -7.784875 4 C s 43 -6.778739 2 O s
10 6.507499 1 C s 213 6.424554 8 C s
188 -6.276703 7 C s 74 -5.349485 3 C py
Vector 153 Occ=0.000000D+00 E= 1.029302D+00
MO Center= -1.8D-01, 1.9D-01, -1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.543350 3 C s 217 -9.316261 8 C s
10 7.647092 1 C s 101 6.722025 4 C s
188 -5.977876 7 C s 43 -5.358728 2 O s
184 -5.373935 7 C s 130 -4.336604 5 C s
160 -3.948362 6 C px 132 -3.904495 5 C py
Vector 154 Occ=0.000000D+00 E= 1.045322D+00
MO Center= 2.2D-02, 3.5D-01, 3.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -7.964530 3 C py 68 -7.918677 3 C s
97 7.859583 4 C s 43 7.464093 2 O s
155 6.216198 6 C s 159 -6.031822 6 C s
213 -5.999590 8 C s 98 -4.095774 4 C px
184 -4.101581 7 C s 73 3.960999 3 C px
Vector 155 Occ=0.000000D+00 E= 1.068839D+00
MO Center= 5.6D-01, -1.9D-01, 4.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.527800 3 C s 184 -15.520017 7 C s
217 -14.268295 8 C s 126 11.480438 5 C s
159 10.229983 6 C s 156 -8.469243 6 C px
188 -8.296013 7 C s 157 -7.426144 6 C py
68 6.992672 3 C s 128 -6.283621 5 C py
Vector 156 Occ=0.000000D+00 E= 1.085293D+00
MO Center= -1.4D-01, 4.2D-01, -2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.391242 3 C s 217 -12.684454 8 C s
70 -9.010696 3 C py 97 8.529989 4 C s
188 -8.449761 7 C s 215 -7.956164 8 C py
101 7.816809 4 C s 130 -7.418237 5 C s
213 -7.197490 8 C s 69 -6.133401 3 C px
Vector 157 Occ=0.000000D+00 E= 1.089748D+00
MO Center= -3.2D-01, 3.2D-01, -2.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.054495 3 C s 217 -15.839067 8 C s
101 12.416118 4 C s 130 -11.324517 5 C s
188 -11.296407 7 C s 97 9.556826 4 C s
126 -9.389884 5 C s 132 -8.241779 5 C py
69 -8.004783 3 C px 43 -7.780036 2 O s
Vector 158 Occ=0.000000D+00 E= 1.106530D+00
MO Center= 1.4D-01, -4.6D-02, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.474526 4 C s 215 -6.119777 8 C py
186 5.795596 7 C py 214 -4.856397 8 C px
246 -4.857741 9 O s 10 -4.205590 1 C s
99 -4.009982 4 C py 127 3.837353 5 C px
126 -3.707163 5 C s 98 -3.497669 4 C px
Vector 159 Occ=0.000000D+00 E= 1.140352D+00
MO Center= -7.4D-01, 1.9D-01, -3.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 9.976775 8 C py 213 9.743660 8 C s
70 9.585694 3 C py 97 -7.028146 4 C s
185 -5.939623 7 C px 10 5.198169 1 C s
43 -5.144639 2 O s 157 -4.873302 6 C py
69 4.515496 3 C px 68 -3.996624 3 C s
Vector 160 Occ=0.000000D+00 E= 1.152865D+00
MO Center= -8.7D-01, 7.5D-01, -5.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.761532 3 C s 217 -4.018459 8 C s
214 3.283148 8 C px 246 2.548109 9 O s
188 -2.216971 7 C s 68 -2.132891 3 C s
71 -2.114306 3 C pz 97 1.978172 4 C s
69 -1.808206 3 C px 98 -1.760549 4 C px
Vector 161 Occ=0.000000D+00 E= 1.163538D+00
MO Center= 3.7D-01, 4.4D-01, 1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.258601 5 C s 274 4.979107 10 S s
217 -4.014122 8 C s 160 -3.504929 6 C px
97 -3.386870 4 C s 184 -3.350653 7 C s
155 -2.996630 6 C s 161 2.967573 6 C py
157 -2.730889 6 C py 99 2.575061 4 C py
Vector 162 Occ=0.000000D+00 E= 1.171739D+00
MO Center= -1.2D+00, 8.4D-01, -6.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.377947 7 C s 214 -7.891120 8 C px
68 7.471558 3 C s 97 -6.923861 4 C s
217 5.874365 8 C s 72 -5.716977 3 C s
246 -5.491130 9 O s 216 -5.376843 8 C pz
70 -5.145420 3 C py 213 -4.885172 8 C s
Vector 163 Occ=0.000000D+00 E= 1.182068D+00
MO Center= -4.4D-01, 1.2D+00, -1.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.466983 5 C s 184 -4.125912 7 C s
99 3.935469 4 C py 97 -3.834305 4 C s
274 3.535559 10 S s 217 -2.868993 8 C s
159 2.458618 6 C s 161 2.436735 6 C py
160 -2.242581 6 C px 10 -2.173334 1 C s
Vector 164 Occ=0.000000D+00 E= 1.190348D+00
MO Center= -4.8D-01, 7.5D-01, -1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.798408 3 C s 97 -10.466773 4 C s
155 -8.829494 6 C s 126 6.586483 5 C s
99 6.269897 4 C py 213 -6.170051 8 C s
274 4.714520 10 S s 184 4.191748 7 C s
70 -4.166789 3 C py 161 4.012105 6 C py
Vector 165 Occ=0.000000D+00 E= 1.221800D+00
MO Center= -7.7D-01, 6.0D-01, -4.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.602973 3 C s 43 -2.705670 2 O s
97 -2.346739 4 C s 10 2.216320 1 C s
159 -2.196992 6 C s 217 1.955814 8 C s
213 -1.604401 8 C s 74 1.547993 3 C py
126 1.502181 5 C s 216 -1.405808 8 C pz
Vector 166 Occ=0.000000D+00 E= 1.236041D+00
MO Center= -1.3D+00, 1.4D+00, -7.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.365833 8 C s 68 6.529376 3 C s
159 -5.782524 6 C s 43 -5.252842 2 O s
74 5.173647 3 C py 188 4.757999 7 C s
72 -4.491454 3 C s 126 -4.389688 5 C s
160 3.898343 6 C px 157 3.667425 6 C py
Vector 167 Occ=0.000000D+00 E= 1.241336D+00
MO Center= -1.1D+00, 9.1D-01, -6.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.514089 8 C s 159 -3.314144 6 C s
68 3.240184 3 C s 184 2.705986 7 C s
188 2.542269 7 C s 72 -2.499130 3 C s
160 2.414173 6 C px 274 -2.333949 10 S s
126 2.168658 5 C s 161 -1.930538 6 C py
Vector 168 Occ=0.000000D+00 E= 1.259683D+00
MO Center= -2.1D-01, 7.7D-01, -6.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.813244 3 C s 97 -16.691789 4 C s
213 -15.017067 8 C s 155 -14.764692 6 C s
184 13.764524 7 C s 126 11.539505 5 C s
127 -7.296472 5 C px 156 6.961052 6 C px
186 6.182356 7 C py 99 5.953458 4 C py
Vector 169 Occ=0.000000D+00 E= 1.267253D+00
MO Center= -8.9D-01, 1.0D+00, -5.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.962001 5 C s 159 -11.479319 6 C s
184 11.490664 7 C s 155 -10.187885 6 C s
68 9.835984 3 C s 97 -9.117424 4 C s
217 8.508642 8 C s 157 -6.863958 6 C py
186 6.712828 7 C py 102 5.710004 4 C px
Vector 170 Occ=0.000000D+00 E= 1.282036D+00
MO Center= -1.9D+00, 9.6D-01, -1.1D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -7.304347 8 C s 184 7.248471 7 C s
72 6.283787 3 C s 246 3.285051 9 O s
155 -3.169379 6 C s 186 2.996035 7 C py
274 -3.010425 10 S s 161 -2.952904 6 C py
126 2.927454 5 C s 69 -2.793126 3 C px
Vector 171 Occ=0.000000D+00 E= 1.304460D+00
MO Center= -4.8D-01, -9.6D-02, -2.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.023085 7 C s 126 18.275496 5 C s
155 -16.081914 6 C s 97 -14.305758 4 C s
68 9.339809 3 C s 213 -9.286842 8 C s
186 7.797908 7 C py 99 7.193505 4 C py
214 -6.874782 8 C px 39 6.774583 2 O s
Vector 172 Occ=0.000000D+00 E= 1.308061D+00
MO Center= -6.8D-01, 2.4D-01, -2.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 32.272850 8 C s 155 27.982463 6 C s
97 25.923445 4 C s 126 -25.916680 5 C s
184 -24.823183 7 C s 68 -24.485879 3 C s
186 -12.143810 7 C py 70 11.375388 3 C py
99 -11.044287 4 C py 214 10.486371 8 C px
Vector 173 Occ=0.000000D+00 E= 1.321343D+00
MO Center= -5.0D-01, 4.3D-01, -4.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.857219 8 C s 126 6.417605 5 C s
68 3.752866 3 C s 155 -3.133388 6 C s
214 -2.997382 8 C px 128 -2.613771 5 C py
157 -2.591608 6 C py 246 -2.520850 9 O s
70 -2.110970 3 C py 10 2.054351 1 C s
Vector 174 Occ=0.000000D+00 E= 1.331974D+00
MO Center= 1.5D-04, 1.3D-01, 3.2D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.737938 4 C s 184 -16.215314 7 C s
155 9.948970 6 C s 213 7.011653 8 C s
99 -6.100908 4 C py 156 -5.430065 6 C px
68 -5.400764 3 C s 186 -5.009693 7 C py
159 4.281095 6 C s 126 -4.204256 5 C s
Vector 175 Occ=0.000000D+00 E= 1.354442D+00
MO Center= -1.0D+00, 2.4D-01, -5.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -16.839933 5 C s 72 15.385388 3 C s
217 -12.906756 8 C s 213 11.098684 8 C s
155 10.835145 6 C s 97 8.485991 4 C s
188 -8.285247 7 C s 99 -6.182325 4 C py
127 6.120859 5 C px 68 -5.915878 3 C s
Vector 176 Occ=0.000000D+00 E= 1.369065D+00
MO Center= -6.5D-01, 5.1D-01, -4.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.885967 6 C s 213 2.722781 8 C s
184 -2.617217 7 C s 98 1.752008 4 C px
10 -1.696425 1 C s 101 -1.628258 4 C s
156 -1.568720 6 C px 97 1.556601 4 C s
155 1.525231 6 C s 68 -1.484545 3 C s
Vector 177 Occ=0.000000D+00 E= 1.373426D+00
MO Center= -1.3D+00, 2.1D-01, -9.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.589997 5 C s 217 4.700675 8 C s
72 -4.479404 3 C s 213 -4.467764 8 C s
159 -4.221668 6 C s 155 -3.874755 6 C s
218 2.607850 8 C px 98 -2.529701 4 C px
188 2.410279 7 C s 127 -2.308867 5 C px
Vector 178 Occ=0.000000D+00 E= 1.379393D+00
MO Center= -1.2D-01, -5.9D-02, 1.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.675827 4 C s 126 -9.772422 5 C s
184 -8.211007 7 C s 213 7.835917 8 C s
155 -6.038171 6 C s 214 4.893756 8 C px
10 -4.412857 1 C s 99 -4.174561 4 C py
242 3.692735 9 O s 216 3.439073 8 C pz
Vector 179 Occ=0.000000D+00 E= 1.382020D+00
MO Center= -4.3D-01, 7.5D-02, -2.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.366584 6 C s 97 -6.959637 4 C s
185 -6.630644 7 C px 10 -6.068908 1 C s
184 5.712455 7 C s 215 5.521131 8 C py
43 5.048728 2 O s 68 -4.972137 3 C s
159 4.679135 6 C s 187 -4.299720 7 C pz
Vector 180 Occ=0.000000D+00 E= 1.404517D+00
MO Center= -4.9D-01, 4.7D-01, -2.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.086416 1 C s 72 6.936671 3 C s
242 -4.320181 9 O s 217 -3.507693 8 C s
130 -3.293517 5 C s 101 3.108203 4 C s
215 -3.038602 8 C py 43 -3.015179 2 O s
185 2.787620 7 C px 188 -2.624542 7 C s
Vector 181 Occ=0.000000D+00 E= 1.413670D+00
MO Center= -4.3D-01, 4.6D-01, -1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.827364 4 C s 10 -6.787064 1 C s
14 -6.061126 1 C s 72 5.350447 3 C s
98 -5.089369 4 C px 242 5.102207 9 O s
215 4.802620 8 C py 126 4.742761 5 C s
68 -4.318123 3 C s 159 -4.167321 6 C s
Vector 182 Occ=0.000000D+00 E= 1.423800D+00
MO Center= -4.8D-01, 5.0D-01, -1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.272090 3 C s 155 -13.040655 6 C s
159 9.536630 6 C s 217 -8.419870 8 C s
184 7.371858 7 C s 97 -7.282896 4 C s
69 6.726567 3 C px 72 6.523916 3 C s
98 4.660337 4 C px 14 -4.492413 1 C s
Vector 183 Occ=0.000000D+00 E= 1.448035D+00
MO Center= -6.9D-01, 7.2D-01, -3.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.030859 3 C s 213 -9.325849 8 C s
184 7.962377 7 C s 217 6.106423 8 C s
155 -5.152718 6 C s 274 -4.320045 10 S s
188 3.898882 7 C s 186 3.836740 7 C py
72 -3.810915 3 C s 214 -3.748538 8 C px
Vector 184 Occ=0.000000D+00 E= 1.460235D+00
MO Center= -5.4D-01, 3.2D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.345645 3 C s 98 6.003333 4 C px
10 5.282567 1 C s 128 -4.882548 5 C py
39 -4.414784 2 O s 100 3.899142 4 C pz
126 -3.790786 5 C s 14 3.626439 1 C s
155 -3.461650 6 C s 43 -3.368745 2 O s
Vector 185 Occ=0.000000D+00 E= 1.465086D+00
MO Center= 5.8D-01, -5.7D-01, 6.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.807059 5 C s 184 8.704099 7 C s
155 -6.628788 6 C s 274 -5.201394 10 S s
72 4.816339 3 C s 98 -4.015266 4 C px
161 -3.548716 6 C py 101 3.437121 4 C s
186 3.196420 7 C py 127 -3.056285 5 C px
Vector 186 Occ=0.000000D+00 E= 1.473658D+00
MO Center= 4.3D-01, 4.7D-01, 2.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.252231 6 C s 184 -9.178404 7 C s
217 9.017639 8 C s 72 -8.605564 3 C s
97 7.000574 4 C s 10 -6.918452 1 C s
213 -6.894814 8 C s 159 -6.063548 6 C s
98 -5.924557 4 C px 128 5.191032 5 C py
Vector 187 Occ=0.000000D+00 E= 1.481018D+00
MO Center= -9.0D-01, 8.4D-01, -4.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.662898 3 C s 126 19.634760 5 C s
97 -15.620677 4 C s 155 -14.398720 6 C s
184 12.840299 7 C s 213 -10.668906 8 C s
214 -9.646470 8 C px 242 -9.671278 9 O s
70 -8.714027 3 C py 215 -8.227970 8 C py
Vector 188 Occ=0.000000D+00 E= 1.492712D+00
MO Center= -8.2D-01, 5.5D-01, -5.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.552531 4 C s 217 7.659459 8 C s
72 -6.712531 3 C s 213 -6.430169 8 C s
39 5.704066 2 O s 68 -5.627917 3 C s
70 -5.414227 3 C py 188 4.940297 7 C s
184 4.803486 7 C s 274 -3.524820 10 S s
Vector 189 Occ=0.000000D+00 E= 1.500774D+00
MO Center= -5.5D-01, 3.2D-01, -3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.990564 6 C s 184 -14.643932 7 C s
68 -11.737527 3 C s 126 -10.733149 5 C s
213 8.956432 8 C s 70 8.834669 3 C py
214 7.616484 8 C px 186 -6.381606 7 C py
242 5.487120 9 O s 39 -5.330887 2 O s
Vector 190 Occ=0.000000D+00 E= 1.510348D+00
MO Center= 5.8D-01, -4.0D-01, 3.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.631050 7 C s 155 -9.502122 6 C s
68 9.334431 3 C s 126 6.623666 5 C s
97 -6.235654 4 C s 274 5.824664 10 S s
156 4.939169 6 C px 185 4.098723 7 C px
72 -3.528678 3 C s 161 3.420135 6 C py
Vector 191 Occ=0.000000D+00 E= 1.518977D+00
MO Center= -1.8D-01, 1.7D-01, 7.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.513587 4 C s 126 -7.135644 5 C s
213 -7.019441 8 C s 72 -6.230663 3 C s
155 4.714238 6 C s 217 4.720353 8 C s
99 -3.939972 4 C py 127 3.842875 5 C px
185 -3.304300 7 C px 128 -3.002666 5 C py
Vector 192 Occ=0.000000D+00 E= 1.531460D+00
MO Center= -3.2D-01, 1.1D+00, -1.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.378773 7 C s 155 -10.996906 6 C s
72 -9.792375 3 C s 97 7.466611 4 C s
101 -7.073683 4 C s 132 6.257412 5 C py
130 5.622747 5 C s 14 -5.540094 1 C s
159 4.983602 6 C s 213 -4.714791 8 C s
Vector 193 Occ=0.000000D+00 E= 1.533601D+00
MO Center= -3.6D-02, 5.2D-01, -8.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.690035 4 C s 213 -11.846654 8 C s
126 -8.658672 5 C s 99 -6.167959 4 C py
155 6.172105 6 C s 127 5.912346 5 C px
128 -5.136284 5 C py 156 -3.870732 6 C px
39 -3.803570 2 O s 129 3.540056 5 C pz
Vector 194 Occ=0.000000D+00 E= 1.558429D+00
MO Center= 2.3D-01, 6.5D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -16.759949 6 C s 126 16.537060 5 C s
217 -13.061729 8 C s 72 11.150235 3 C s
159 10.371014 6 C s 68 -9.262416 3 C s
74 -7.003472 3 C py 188 -6.621749 7 C s
157 -6.284691 6 C py 128 -4.876110 5 C py
Vector 195 Occ=0.000000D+00 E= 1.576127D+00
MO Center= -7.5D-01, 1.8D-01, -3.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.078946 3 C s 97 -15.667896 4 C s
126 11.295124 5 C s 72 -11.180310 3 C s
217 10.804646 8 C s 157 -9.427998 6 C py
214 -8.685875 8 C px 69 7.946276 3 C px
128 -7.459938 5 C py 213 -7.197785 8 C s
Vector 196 Occ=0.000000D+00 E= 1.581220D+00
MO Center= -2.2D+00, 1.3D+00, -1.3D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.485881 3 C s 217 7.222655 8 C s
97 -6.935007 4 C s 159 -6.431655 6 C s
72 -5.018057 3 C s 188 3.745370 7 C s
320 -3.578446 13 H s 126 3.487501 5 C s
74 3.358869 3 C py 157 -3.149722 6 C py
Vector 197 Occ=0.000000D+00 E= 1.599331D+00
MO Center= -1.5D+00, 1.4D+00, -8.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.335966 6 C s 217 -8.928879 8 C s
74 -6.994334 3 C py 126 6.759608 5 C s
97 -6.035779 4 C s 102 -5.781091 4 C px
128 -5.525027 5 C py 98 5.418610 4 C px
132 5.145694 5 C py 101 -5.117467 4 C s
Vector 198 Occ=0.000000D+00 E= 1.604978D+00
MO Center= 6.8D-02, 6.1D-01, 6.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.513565 3 C s 126 -8.718033 5 C s
217 6.592708 8 C s 159 -5.545377 6 C s
14 -5.280583 1 C s 184 -4.571332 7 C s
215 -4.522298 8 C py 155 4.373099 6 C s
131 -4.083272 5 C px 214 3.988981 8 C px
Vector 199 Occ=0.000000D+00 E= 1.621260D+00
MO Center= -6.4D-01, 9.8D-01, -3.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 15.436708 3 C py 213 11.566742 8 C s
39 -10.768498 2 O s 215 8.949244 8 C py
72 -8.013097 3 C s 217 7.838949 8 C s
98 7.517131 4 C px 128 -6.816087 5 C py
10 6.481828 1 C s 43 -6.419183 2 O s
Vector 200 Occ=0.000000D+00 E= 1.640513D+00
MO Center= -7.4D-01, 5.7D-01, -4.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.841400 1 C s 126 -10.874694 5 C s
155 8.839164 6 C s 242 -7.211582 9 O s
214 -6.446379 8 C px 39 6.079793 2 O s
69 6.054393 3 C px 184 -5.720322 7 C s
72 4.380290 3 C s 216 -4.355612 8 C pz
Vector 201 Occ=0.000000D+00 E= 1.652098D+00
MO Center= -6.4D-01, 7.1D-01, -3.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.016630 1 C s 184 -12.571385 7 C s
159 -11.064256 6 C s 213 7.738995 8 C s
43 -7.063743 2 O s 217 6.314336 8 C s
242 6.074289 9 O s 214 5.884286 8 C px
101 5.601379 4 C s 103 -5.616486 4 C py
Vector 202 Occ=0.000000D+00 E= 1.665738D+00
MO Center= 4.4D-01, 8.1D-02, 4.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.836444 6 C s 102 -3.714427 4 C px
132 3.298619 5 C py 213 3.212186 8 C s
214 3.181879 8 C px 101 -2.765880 4 C s
186 -2.603502 7 C py 74 -2.527547 3 C py
267 -2.499695 10 S s 162 2.229524 6 C pz
Vector 203 Occ=0.000000D+00 E= 1.684923D+00
MO Center= -1.0D-01, -2.0D-01, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.102491 1 C s 184 12.731015 7 C s
213 -10.175673 8 C s 159 8.731743 6 C s
14 7.119849 1 C s 267 -7.000902 10 S s
68 6.219527 3 C s 74 -4.765704 3 C py
72 -4.716389 3 C s 160 4.507344 6 C px
Vector 204 Occ=0.000000D+00 E= 1.690872D+00
MO Center= 4.4D-02, -5.4D-01, -7.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.590162 8 C s 155 17.477585 6 C s
184 -15.941445 7 C s 68 -10.627214 3 C s
97 8.274767 4 C s 217 7.915242 8 C s
267 -7.472484 10 S s 126 -7.222733 5 C s
159 -6.335493 6 C s 160 5.683037 6 C px
Vector 205 Occ=0.000000D+00 E= 1.700755D+00
MO Center= -5.2D-01, 3.1D-01, -2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.173693 3 C s 184 7.257064 7 C s
97 -7.001995 4 C s 126 6.825334 5 C s
155 -6.481585 6 C s 213 -5.046036 8 C s
10 4.209059 1 C s 72 4.219109 3 C s
43 -3.446135 2 O s 157 -2.873140 6 C py
Vector 206 Occ=0.000000D+00 E= 1.713861D+00
MO Center= -1.3D-01, 1.1D-01, -8.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.781145 4 C s 213 23.730966 8 C s
184 -15.408382 7 C s 126 -15.289701 5 C s
68 -12.934894 3 C s 155 12.483600 6 C s
10 10.490220 1 C s 274 9.549265 10 S s
161 9.264338 6 C py 214 9.227046 8 C px
Vector 207 Occ=0.000000D+00 E= 1.726440D+00
MO Center= -2.4D-01, 7.9D-01, -1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.991847 7 C s 10 10.621040 1 C s
68 -5.464802 3 C s 159 -5.385059 6 C s
6 -4.950743 1 C s 126 -4.704349 5 C s
155 -4.387457 6 C s 215 4.209637 8 C py
213 -3.935269 8 C s 43 -3.605100 2 O s
Vector 208 Occ=0.000000D+00 E= 1.732794D+00
MO Center= -7.7D-01, 1.0D+00, -4.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 27.688997 3 C s 213 -21.846964 8 C s
97 -21.308946 4 C s 184 19.600772 7 C s
126 18.380041 5 C s 10 15.168630 1 C s
155 -14.715089 6 C s 72 13.218113 3 C s
217 -11.416525 8 C s 69 8.748589 3 C px
Vector 209 Occ=0.000000D+00 E= 1.790262D+00
MO Center= 4.7D-02, 7.5D-03, 3.8D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.251079 7 C s 217 -12.511009 8 C s
155 -12.235490 6 C s 97 -11.494288 4 C s
72 11.047565 3 C s 126 10.472587 5 C s
213 -9.735848 8 C s 68 9.173299 3 C s
159 9.094767 6 C s 215 6.310640 8 C py
Vector 210 Occ=0.000000D+00 E= 1.798796D+00
MO Center= -2.0D+00, 1.6D+00, -1.2D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.355555 1 C s 6 -10.994918 1 C s
97 -10.154738 4 C s 27 -7.390854 1 C dyy
69 6.547672 3 C px 43 -6.455563 2 O s
29 -6.287713 1 C dzz 68 5.431788 3 C s
24 -5.332114 1 C dxx 98 5.184716 4 C px
Vector 211 Occ=0.000000D+00 E= 1.844005D+00
MO Center= -1.1D+00, 5.8D-01, -6.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.595444 3 C s 213 -15.159246 8 C s
70 -9.377715 3 C py 97 -8.997903 4 C s
72 8.934128 3 C s 215 -8.707462 8 C py
155 -8.658963 6 C s 126 8.270005 5 C s
184 7.968176 7 C s 242 -7.443646 9 O s
Vector 212 Occ=0.000000D+00 E= 1.859453D+00
MO Center= 7.5D-01, -4.4D-01, 4.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.356659 3 C s 126 3.903488 5 C s
213 -3.711747 8 C s 217 -3.655775 8 C s
186 3.478219 7 C py 190 3.237588 7 C py
350 3.012840 16 H s 131 2.869466 5 C px
351 2.821712 16 H s 188 -2.470465 7 C s
Vector 213 Occ=0.000000D+00 E= 1.902185D+00
MO Center= 1.3D+00, -1.2D+00, 7.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.168896 3 C s 217 -9.459753 8 C s
188 -5.452801 7 C s 160 -4.269533 6 C px
213 -3.919208 8 C s 159 3.570622 6 C s
128 3.239018 5 C py 219 -3.236098 8 C py
215 -3.191900 8 C py 74 -3.133083 3 C py
Vector 214 Occ=0.000000D+00 E= 1.940981D+00
MO Center= 5.9D-01, -1.3D+00, 3.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.018558 7 C s 155 -6.982958 6 C s
97 -5.960830 4 C s 68 5.279049 3 C s
213 -5.165186 8 C s 156 4.721082 6 C px
185 4.417025 7 C px 126 3.749784 5 C s
214 -3.712965 8 C px 242 -3.460936 9 O s
Vector 215 Occ=0.000000D+00 E= 1.964401D+00
MO Center= 5.0D-01, -9.9D-01, 2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 3.313802 10 S s 97 -2.901366 4 C s
217 -2.715940 8 C s 159 2.450405 6 C s
160 -2.283001 6 C px 161 2.153544 6 C py
200 -1.996759 7 C dxz 68 1.822747 3 C s
281 -1.743095 10 S px 188 -1.534921 7 C s
Vector 216 Occ=0.000000D+00 E= 1.983467D+00
MO Center= -1.1D+00, 8.3D-02, -7.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.167224 10 S s 10 -1.775697 1 C s
97 -1.627132 4 C s 14 -1.532826 1 C s
231 -1.514186 8 C dyz 68 1.405145 3 C s
198 -1.261368 7 C dxx 39 1.242680 2 O s
126 1.173044 5 C s 70 -1.151238 3 C py
Vector 217 Occ=0.000000D+00 E= 2.038427D+00
MO Center= 9.7D-01, -8.2D-01, 6.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.234187 8 C s 184 -6.424963 7 C s
70 5.495423 3 C py 126 5.234296 5 C s
157 -5.117105 6 C py 215 4.630227 8 C py
217 4.530611 8 C s 72 -4.323101 3 C s
185 -4.204600 7 C px 128 -3.933204 5 C py
Vector 218 Occ=0.000000D+00 E= 2.068163D+00
MO Center= 3.6D-01, -1.5D-01, 2.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.776459 6 C s 274 -4.273636 10 S s
155 4.053438 6 C s 184 -3.918470 7 C s
217 -3.857873 8 C s 72 3.711597 3 C s
126 -3.392811 5 C s 157 2.992889 6 C py
340 2.672835 15 H s 142 -2.615997 5 C dxz
Vector 219 Occ=0.000000D+00 E= 2.077355D+00
MO Center= 4.6D-03, 3.7D-02, -7.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.036506 7 C s 159 5.524082 6 C s
155 4.735422 6 C s 274 -3.946147 10 S s
68 -3.888777 3 C s 213 3.827566 8 C s
156 -2.672365 6 C px 340 2.638069 15 H s
186 -2.586915 7 C py 74 -2.426390 3 C py
Vector 220 Occ=0.000000D+00 E= 2.095502D+00
MO Center= 5.7D-01, 1.4D-01, 3.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.305807 6 C dxy 155 6.060732 6 C s
217 -5.297743 8 C s 184 -4.854973 7 C s
72 4.588108 3 C s 173 3.975113 6 C dyz
126 -3.882970 5 C s 141 3.860670 5 C dxy
159 3.783390 6 C s 340 -3.544707 15 H s
Vector 221 Occ=0.000000D+00 E= 2.126260D+00
MO Center= -1.3D-02, 3.5D-02, -3.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 5.998848 6 C dxy 213 -5.313692 8 C s
340 -4.750961 15 H s 70 -4.635706 3 C py
141 3.732689 5 C dxy 173 3.576876 6 C dyz
350 -3.589718 16 H s 199 3.438500 7 C dxy
217 -3.340476 8 C s 155 3.213100 6 C s
Vector 222 Occ=0.000000D+00 E= 2.140051D+00
MO Center= 7.7D-01, 9.5D-01, 5.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -12.389424 5 C s 97 11.409336 4 C s
68 -7.717588 3 C s 155 6.109783 6 C s
99 -5.492398 4 C py 143 -5.017463 5 C dyy
127 4.647408 5 C px 113 4.493264 4 C dxz
213 4.386200 8 C s 184 -3.923581 7 C s
Vector 223 Occ=0.000000D+00 E= 2.193832D+00
MO Center= -1.5D+00, 1.3D+00, -8.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.851814 4 C s 126 -1.725189 5 C s
26 -1.378318 1 C dxz 217 -1.212330 8 C s
68 -1.169329 3 C s 113 1.103903 4 C dxz
170 1.023065 6 C dxy 24 0.991322 1 C dxx
55 -0.928975 2 O dxz 29 -0.923495 1 C dzz
Vector 224 Occ=0.000000D+00 E= 2.252699D+00
MO Center= -6.5D-01, 3.5D-01, -4.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.001450 3 C s 97 8.963444 4 C s
184 -8.850597 7 C s 217 -8.701136 8 C s
126 -8.091610 5 C s 155 7.439802 6 C s
214 6.023525 8 C px 188 -5.685176 7 C s
70 5.120740 3 C py 43 -5.013279 2 O s
Vector 225 Occ=0.000000D+00 E= 2.299606D+00
MO Center= 1.6D+00, -1.2D+00, 8.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.221588 5 C s 340 -5.241587 15 H s
140 4.658768 5 C dxx 142 4.547997 5 C dxz
172 -4.095124 6 C dyy 114 -3.915953 4 C dyy
159 3.893917 6 C s 93 -3.496791 4 C s
169 -3.319354 6 C dxx 330 3.161608 14 H s
Vector 226 Occ=0.000000D+00 E= 2.353410D+00
MO Center= 8.9D-01, -6.2D-01, 4.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.093466 15 H s 114 3.575814 4 C dyy
140 -3.262499 5 C dxx 330 -3.177070 14 H s
142 -3.112335 5 C dxz 126 2.996705 5 C s
122 -2.867565 5 C s 39 -2.732648 2 O s
97 -2.525276 4 C s 10 2.196775 1 C s
Vector 227 Occ=0.000000D+00 E= 2.375557D+00
MO Center= 6.6D-01, -6.0D-01, 3.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.463415 3 C s 39 4.184514 2 O s
217 -3.776182 8 C s 201 -3.607726 7 C dyy
350 3.137402 16 H s 180 -3.098741 7 C s
227 2.679223 8 C dxx 188 -2.331797 7 C s
155 -2.206640 6 C s 229 2.095554 8 C dxz
Vector 228 Occ=0.000000D+00 E= 2.385899D+00
MO Center= -1.2D+00, 4.0D-01, -7.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.054558 3 C s 39 2.736033 2 O s
86 2.277229 3 C dyz 229 2.177836 8 C dxz
217 -2.026696 8 C s 232 1.670207 8 C dzz
188 -1.462401 7 C s 330 -1.459863 14 H s
231 1.445213 8 C dyz 114 1.431297 4 C dyy
Vector 229 Occ=0.000000D+00 E= 2.390509D+00
MO Center= 2.0D+00, -1.6D+00, 1.1D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.813205 6 C s 39 2.490288 2 O s
10 -2.474490 1 C s 97 -2.461014 4 C s
126 2.370245 5 C s 213 -2.167515 8 C s
155 2.056155 6 C s 128 2.040148 5 C py
72 -1.921191 3 C s 132 1.896461 5 C py
Vector 230 Occ=0.000000D+00 E= 2.398798D+00
MO Center= -1.3D-01, 5.2D-01, -8.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 6.473240 4 C dyy 330 -6.432147 14 H s
72 5.806077 3 C s 340 4.431509 15 H s
93 3.987769 4 C s 142 -3.450594 5 C dxz
140 -3.078100 5 C dxx 101 2.905577 4 C s
83 2.743549 3 C dxy 213 2.751249 8 C s
Vector 231 Occ=0.000000D+00 E= 2.466678D+00
MO Center= 2.1D+00, -1.9D+00, 1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.435422 7 C s 213 -5.650781 8 C s
156 4.432411 6 C px 159 -4.057895 6 C s
217 3.431568 8 C s 158 3.354647 6 C pz
70 -3.201736 3 C py 155 -2.938439 6 C s
128 2.888191 5 C py 72 -2.663883 3 C s
Vector 232 Occ=0.000000D+00 E= 2.511452D+00
MO Center= 2.1D+00, -1.9D+00, 1.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.954353 5 C s 184 -4.141856 7 C s
97 -2.613104 4 C s 213 2.609989 8 C s
157 -2.060250 6 C py 293 -1.629186 10 S dxx
122 -1.599917 5 C s 214 1.429197 8 C px
281 1.423994 10 S px 140 -1.394642 5 C dxx
Vector 233 Occ=0.000000D+00 E= 2.532837D+00
MO Center= -2.2D-01, 4.9D-01, -1.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.683857 2 O s 159 5.152084 6 C s
230 3.274210 8 C dyy 350 -3.200810 16 H s
85 -3.112318 3 C dyy 201 3.005847 7 C dyy
122 -2.839106 5 C s 93 2.773175 4 C s
103 2.745563 4 C py 83 -2.653342 3 C dxy
Vector 234 Occ=0.000000D+00 E= 2.583669D+00
MO Center= -6.3D-01, 3.8D-02, -3.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.558192 3 C dxy 39 4.527240 2 O s
159 3.449959 6 C s 86 2.926817 3 C dyz
157 -2.854332 6 C py 217 -2.863181 8 C s
229 2.807682 8 C dxz 230 -2.749850 8 C dyy
201 -2.694399 7 C dyy 200 2.579888 7 C dxz
Vector 235 Occ=0.000000D+00 E= 2.687863D+00
MO Center= -2.2D-01, 3.6D-01, -1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.009041 2 O s 70 -3.236049 3 C py
72 2.990758 3 C s 41 -2.904631 2 O py
155 2.844414 6 C s 64 -2.781915 3 C s
350 -2.740808 16 H s 242 -2.619170 9 O s
82 -2.474107 3 C dxx 84 -2.359372 3 C dxz
Vector 236 Occ=0.000000D+00 E= 2.727600D+00
MO Center= -1.0D+00, 6.6D-01, -6.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.390135 4 C s 155 5.343101 6 C s
126 -4.727576 5 C s 83 -4.416814 3 C dxy
330 4.323689 14 H s 184 -4.239713 7 C s
68 -3.884489 3 C s 114 -3.859208 4 C dyy
340 -3.801993 15 H s 213 3.639224 8 C s
Vector 237 Occ=0.000000D+00 E= 2.743428D+00
MO Center= -1.5D+00, 1.3D+00, -8.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.863670 3 C s 97 -5.359125 4 C s
68 4.710492 3 C s 330 -4.410056 14 H s
83 4.316787 3 C dxy 114 4.272048 4 C dyy
213 -4.030142 8 C s 184 3.897073 7 C s
340 3.656712 15 H s 70 -3.508162 3 C py
Vector 238 Occ=0.000000D+00 E= 2.792793D+00
MO Center= 5.3D-01, -6.5D-01, 5.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.575254 10 S s 267 2.383330 10 S s
161 2.255695 6 C py 160 -2.072300 6 C px
126 1.932961 5 C s 360 -1.750534 17 H s
184 -1.548610 7 C s 242 1.521289 9 O s
73 -1.405796 3 C px 155 -1.404344 6 C s
Vector 239 Occ=0.000000D+00 E= 2.808161D+00
MO Center= 5.8D-01, -1.2D+00, 7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.629703 3 C s 126 -3.576202 5 C s
360 2.800912 17 H s 267 -2.643904 10 S s
184 2.532339 7 C s 217 -2.411083 8 C s
157 2.371451 6 C py 156 2.221969 6 C px
97 2.183140 4 C s 242 -1.970195 9 O s
Vector 240 Occ=0.000000D+00 E= 2.822668D+00
MO Center= -9.3D-01, -6.2D-01, -4.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.818098 9 O s 214 4.170374 8 C px
274 -3.541541 10 S s 217 3.182916 8 C s
330 -2.843534 14 H s 114 2.653313 4 C dyy
83 2.578833 3 C dxy 161 -2.557978 6 C py
160 2.537628 6 C px 216 2.529963 8 C pz
Vector 241 Occ=0.000000D+00 E= 2.846928D+00
MO Center= -1.5D+00, 1.3D-02, -9.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.285447 9 O s 68 -7.613493 3 C s
228 -5.988518 8 C dxy 214 5.896843 8 C px
83 -5.480509 3 C dxy 184 -4.658467 7 C s
243 4.587296 9 O px 39 -4.469312 2 O s
159 -4.315122 6 C s 97 4.192860 4 C s
Vector 242 Occ=0.000000D+00 E= 2.987616D+00
MO Center= 8.0D-01, 3.8D-01, 5.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.575261 10 S s 14 -1.214321 1 C s
360 -1.207940 17 H s 157 -1.196478 6 C py
156 -1.139564 6 C px 161 1.132330 6 C py
96 1.045002 4 C pz 154 -0.978260 6 C pz
162 -0.948370 6 C pz 128 -0.924786 5 C py
Vector 243 Occ=0.000000D+00 E= 3.009137D+00
MO Center= 8.3D-01, 2.1D-01, 5.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.246487 10 S s 125 1.231687 5 C pz
340 -1.060815 15 H s 155 1.045920 6 C s
126 -0.943707 5 C s 121 -0.826570 5 C pz
170 0.785427 6 C dxy 300 -0.745741 11 H s
183 -0.727298 7 C pz 140 0.689141 5 C dxx
Vector 244 Occ=0.000000D+00 E= 3.021899D+00
MO Center= -1.6D+00, 2.0D+00, -9.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.798911 3 C s 300 -5.202093 11 H s
217 -5.096641 8 C s 188 -3.257788 7 C s
12 3.124419 1 C py 274 3.078497 10 S s
6 2.894477 1 C s 69 -2.880453 3 C px
97 2.625723 4 C s 10 -2.499076 1 C s
Vector 245 Occ=0.000000D+00 E= 3.040381D+00
MO Center= -4.2D-01, 1.9D-01, -2.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.777292 3 C s 68 1.155687 3 C s
67 1.091046 3 C pz 300 -1.091153 11 H s
217 -0.948400 8 C s 183 -0.921825 7 C pz
14 -0.848506 1 C s 160 -0.849742 6 C px
340 -0.800526 15 H s 73 -0.780563 3 C px
Vector 246 Occ=0.000000D+00 E= 3.062651D+00
MO Center= -4.8D-01, -4.2D-02, -2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.257504 8 C pz 274 1.190466 10 S s
213 -1.138309 8 C s 340 -1.107935 15 H s
330 -1.066654 14 H s 99 1.044004 4 C py
72 -1.002997 3 C s 97 -0.943244 4 C s
216 -0.942923 8 C pz 70 -0.915676 3 C py
Vector 247 Occ=0.000000D+00 E= 3.073808D+00
MO Center= -4.0D-01, 1.6D+00, -1.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 4.616489 14 H s 97 4.328079 4 C s
72 4.098144 3 C s 43 -3.744274 2 O s
70 3.669382 3 C py 99 -3.626782 4 C py
300 -3.407541 11 H s 39 -2.966767 2 O s
69 -2.952425 3 C px 213 2.889410 8 C s
Vector 248 Occ=0.000000D+00 E= 3.159776D+00
MO Center= -1.8D-01, 2.4D-01, -7.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.212862 8 C s 72 4.876726 3 C s
184 4.815255 7 C s 159 4.488652 6 C s
68 2.679631 3 C s 186 2.687455 7 C py
350 2.660873 16 H s 126 -2.504898 5 C s
340 -2.505962 15 H s 188 -2.471420 7 C s
Vector 249 Occ=0.000000D+00 E= 3.177930D+00
MO Center= 8.0D-02, -1.1D-01, 4.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.161142 7 C s 186 5.039332 7 C py
213 -5.040714 8 C s 68 4.377870 3 C s
214 -4.129124 8 C px 155 -3.875184 6 C s
39 3.808037 2 O s 350 3.750524 16 H s
72 2.825568 3 C s 216 -2.732468 8 C pz
Vector 250 Occ=0.000000D+00 E= 3.219254D+00
MO Center= -1.1D+00, 1.0D+00, -6.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.429288 3 C s 97 -5.852778 4 C s
39 4.128841 2 O s 10 4.058601 1 C s
99 4.072566 4 C py 217 -3.782918 8 C s
72 3.468797 3 C s 159 3.150897 6 C s
126 3.071418 5 C s 330 -2.853222 14 H s
Vector 251 Occ=0.000000D+00 E= 3.238971D+00
MO Center= -5.6D-01, 7.7D-01, -2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.880960 3 C s 39 4.518327 2 O s
72 4.429301 3 C s 97 -4.229459 4 C s
217 -3.564040 8 C s 43 -3.068015 2 O s
10 2.534851 1 C s 126 2.420191 5 C s
99 2.365222 4 C py 188 -2.168384 7 C s
Vector 252 Occ=0.000000D+00 E= 3.281911D+00
MO Center= -5.1D-01, 6.0D-01, -3.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.816154 2 O s 184 2.572957 7 C s
320 2.560591 13 H s 10 -2.314730 1 C s
213 -1.457256 8 C s 155 -1.403956 6 C s
72 -1.370839 3 C s 186 1.186581 7 C py
14 1.127430 1 C s 300 1.073203 11 H s
Vector 253 Occ=0.000000D+00 E= 3.287994D+00
MO Center= -8.9D-01, 7.4D-01, -4.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.692069 2 O s 10 -4.016035 1 C s
310 3.478048 12 H s 72 -3.040722 3 C s
320 2.970453 13 H s 242 2.570255 9 O s
246 -1.704269 9 O s 14 1.679367 1 C s
6 -1.619214 1 C s 101 -1.509364 4 C s
Vector 254 Occ=0.000000D+00 E= 3.292657D+00
MO Center= -7.1D-02, 4.2D-01, 2.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -2.002238 9 O s 184 1.881353 7 C s
213 -1.581418 8 C s 217 -1.520055 8 C s
72 1.496453 3 C s 97 -1.358123 4 C s
155 -1.328740 6 C s 126 1.273969 5 C s
214 -0.987559 8 C px 310 -0.895756 12 H s
Vector 255 Occ=0.000000D+00 E= 3.304798D+00
MO Center= -2.0D+00, 1.4D+00, -1.3D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.870619 7 C s 213 -3.458807 8 C s
126 2.998376 5 C s 242 -2.778585 9 O s
155 -2.687401 6 C s 97 -2.634202 4 C s
72 2.476265 3 C s 186 1.983966 7 C py
320 -1.690480 13 H s 217 -1.676484 8 C s
Vector 256 Occ=0.000000D+00 E= 3.311562D+00
MO Center= -1.2D+00, 1.0D+00, -6.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.981926 7 C s 213 -3.803272 8 C s
242 -3.621927 9 O s 126 3.376510 5 C s
155 -3.115487 6 C s 97 -2.786950 4 C s
186 2.366870 7 C py 72 2.263689 3 C s
274 -2.061288 10 S s 214 -2.018422 8 C px
Vector 257 Occ=0.000000D+00 E= 3.368486D+00
MO Center= -1.2D-01, 2.5D-01, -4.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.887924 5 C s 97 -6.776989 4 C s
184 4.579945 7 C s 68 4.307030 3 C s
99 3.765817 4 C py 72 3.161441 3 C s
127 -3.057069 5 C px 330 -2.674180 14 H s
122 -2.612848 5 C s 93 2.380155 4 C s
Vector 258 Occ=0.000000D+00 E= 3.417292D+00
MO Center= -9.2D-01, 4.8D-01, -5.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.186910 9 O s 213 2.739563 8 C s
155 -2.566404 6 C s 320 -2.432336 13 H s
310 -2.395778 12 H s 340 2.138505 15 H s
39 -1.988414 2 O s 6 1.894549 1 C s
14 -1.816619 1 C s 72 1.730259 3 C s
Vector 259 Occ=0.000000D+00 E= 3.447502D+00
MO Center= -5.1D-01, 6.3D-01, -2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.586160 8 C s 126 -2.175214 5 C s
242 1.858919 9 O s 184 -1.720186 7 C s
159 -1.607446 6 C s 155 1.503660 6 C s
274 1.261992 10 S s 186 -1.071705 7 C py
216 0.919075 8 C pz 320 -0.910398 13 H s
Vector 260 Occ=0.000000D+00 E= 3.457548D+00
MO Center= -4.9D-02, 3.0D-01, 1.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.328747 9 O s 155 4.789304 6 C s
184 -3.793460 7 C s 213 3.507904 8 C s
186 -3.043178 7 C py 214 2.104449 8 C px
39 1.958419 2 O s 68 -1.734837 3 C s
157 1.729190 6 C py 97 -1.651725 4 C s
Vector 261 Occ=0.000000D+00 E= 3.473148D+00
MO Center= 3.7D-01, 3.3D-01, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.575359 6 C s 217 -4.374884 8 C s
72 3.914521 3 C s 155 -3.924405 6 C s
126 3.890420 5 C s 213 -2.733358 8 C s
74 -2.623789 3 C py 68 2.440535 3 C s
330 -2.299591 14 H s 141 -2.144977 5 C dxy
Vector 262 Occ=0.000000D+00 E= 3.484480D+00
MO Center= -2.2D-01, 6.5D-01, -1.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.842253 3 C s 217 -6.631490 8 C s
97 -5.519965 4 C s 159 5.330592 6 C s
188 -3.313561 7 C s 74 -3.203770 3 C py
155 -3.196027 6 C s 340 2.338978 15 H s
242 2.015988 9 O s 184 1.877865 7 C s
Vector 263 Occ=0.000000D+00 E= 3.491447D+00
MO Center= 1.9D-02, -1.6D-01, 1.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.409579 6 C s 217 1.867557 8 C s
72 -1.851161 3 C s 242 1.817141 9 O s
68 -1.329982 3 C s 188 0.995699 7 C s
196 -0.995952 7 C dyz 159 -0.949451 6 C s
185 -0.953953 7 C px 213 -0.891094 8 C s
Vector 264 Occ=0.000000D+00 E= 3.499079D+00
MO Center= -2.8D-01, 4.8D-02, -1.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.115492 6 C s 68 -7.261731 3 C s
242 6.148411 9 O s 97 5.044316 4 C s
184 -3.460745 7 C s 10 -2.623241 1 C s
69 -2.284132 3 C px 217 2.280191 8 C s
98 -2.228886 4 C px 127 2.186195 5 C px
Vector 265 Occ=0.000000D+00 E= 3.519741D+00
MO Center= -3.1D-01, 4.3D-01, -1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.833152 4 C s 184 -3.388532 7 C s
242 3.313060 9 O s 213 2.528271 8 C s
10 -2.326400 1 C s 246 -1.854306 9 O s
69 -1.583359 3 C px 155 -1.461542 6 C s
171 -1.275706 6 C dxz 143 1.181046 5 C dyy
Vector 266 Occ=0.000000D+00 E= 3.547419D+00
MO Center= 3.6D-02, 7.5D-01, 6.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.074660 4 C s 213 -3.045716 8 C s
159 2.505550 6 C s 350 2.454189 16 H s
39 -2.263500 2 O s 217 -2.234994 8 C s
215 -2.212102 8 C py 127 2.107878 5 C px
99 -2.093588 4 C py 10 1.843889 1 C s
Vector 267 Occ=0.000000D+00 E= 3.552537D+00
MO Center= 6.0D-02, 1.5D-01, 5.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.988057 7 C s 213 -1.777849 8 C s
242 -1.708157 9 O s 214 -1.422000 8 C px
186 0.942242 7 C py 156 0.837213 6 C px
70 -0.778953 3 C py 159 0.780804 6 C s
274 -0.754189 10 S s 69 0.744202 3 C px
Vector 268 Occ=0.000000D+00 E= 3.569055D+00
MO Center= -4.6D-01, 6.9D-01, -2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.117728 7 C s 97 -5.355714 4 C s
213 -4.391050 8 C s 242 -4.073819 9 O s
155 -4.028848 6 C s 68 3.814628 3 C s
214 -3.296372 8 C px 186 2.911996 7 C py
126 2.194813 5 C s 216 -2.010534 8 C pz
Vector 269 Occ=0.000000D+00 E= 3.571401D+00
MO Center= -2.2D-01, 2.2D-01, -1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.145151 7 C s 242 -5.996740 9 O s
213 -5.582953 8 C s 97 -4.979742 4 C s
186 4.993714 7 C py 214 -4.969100 8 C px
155 -4.461620 6 C s 216 -3.350543 8 C pz
68 3.141958 3 C s 159 -2.582593 6 C s
Vector 270 Occ=0.000000D+00 E= 3.578895D+00
MO Center= -2.2D-01, 3.3D-01, -1.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.708471 4 C s 71 -0.971365 3 C pz
80 0.879808 3 C dyz 231 0.874932 8 C dyz
72 0.865151 3 C s 225 -0.861020 8 C dyz
98 -0.698276 4 C px 184 -0.640181 7 C s
202 -0.624432 7 C dyz 77 -0.609962 3 C dxy
Vector 271 Occ=0.000000D+00 E= 3.621209D+00
MO Center= 1.7D-01, -1.6D-02, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.985802 5 C s 97 -4.137381 4 C s
39 3.364968 2 O s 213 -3.351884 8 C s
155 -2.486671 6 C s 159 -2.324193 6 C s
70 -2.256316 3 C py 214 -2.255036 8 C px
242 -1.888725 9 O s 122 -1.842572 5 C s
Vector 272 Occ=0.000000D+00 E= 3.638893D+00
MO Center= -1.5D+00, 1.3D+00, -8.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.059220 8 C s 126 -8.449302 5 C s
39 -8.059602 2 O s 155 6.716827 6 C s
184 -6.536824 7 C s 68 -6.397861 3 C s
97 6.170350 4 C s 242 5.791718 9 O s
99 -4.646676 4 C py 70 4.433738 3 C py
Vector 273 Occ=0.000000D+00 E= 3.684281D+00
MO Center= -1.2D+00, 7.2D-01, -6.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.671840 8 C s 126 -4.718855 5 C s
39 4.510134 2 O s 155 3.788932 6 C s
68 -3.251761 3 C s 159 2.910402 6 C s
184 -2.881946 7 C s 350 -2.792988 16 H s
217 -2.522893 8 C s 10 -2.280238 1 C s
Vector 274 Occ=0.000000D+00 E= 3.689815D+00
MO Center= -2.0D+00, 1.5D+00, -1.2D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.182377 8 C s 310 -3.375602 12 H s
9 2.576070 1 C pz 320 2.498815 13 H s
126 -2.414933 5 C s 70 2.257339 3 C py
155 2.011770 6 C s 184 -2.007135 7 C s
28 -1.877484 1 C dyz 13 1.844179 1 C pz
Vector 275 Occ=0.000000D+00 E= 3.699046D+00
MO Center= -1.7D-01, 1.3D-01, -8.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.237815 6 C s 70 -4.730043 3 C py
39 3.892704 2 O s 217 -3.517571 8 C s
43 3.277341 2 O s 74 -3.287370 3 C py
157 2.935043 6 C py 242 -2.575644 9 O s
102 -2.482284 4 C px 228 -2.447316 8 C dxy
Vector 276 Occ=0.000000D+00 E= 3.712895D+00
MO Center= 2.6D-01, 1.6D-01, 2.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.246390 5 C s 97 -1.041318 4 C s
159 1.043765 6 C s 39 0.883783 2 O s
115 -0.858521 4 C dyz 155 -0.855984 6 C s
229 -0.813489 8 C dxz 232 -0.812864 8 C dzz
129 -0.757632 5 C pz 310 0.743498 12 H s
Vector 277 Occ=0.000000D+00 E= 3.720957D+00
MO Center= 1.5D-01, 1.8D-01, 1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.239233 3 C s 97 -1.118891 4 C s
155 -1.111847 6 C s 228 1.048646 8 C dxy
126 0.854912 5 C s 231 -0.858184 8 C dyz
138 0.850110 5 C dyz 225 0.840665 8 C dyz
184 0.752967 7 C s 144 -0.745500 5 C dyz
Vector 278 Occ=0.000000D+00 E= 3.740776D+00
MO Center= 5.8D-02, 3.7D-01, 8.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.089466 4 C s 68 14.485223 3 C s
126 10.907821 5 C s 155 -9.581240 6 C s
184 7.613951 7 C s 213 -5.715045 8 C s
99 5.635799 4 C py 69 5.068225 3 C px
214 -4.594641 8 C px 127 -4.206223 5 C px
Vector 279 Occ=0.000000D+00 E= 3.761954D+00
MO Center= 2.3D-01, 9.7D-02, 1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.370012 3 C s 97 -4.517092 4 C s
213 -3.516543 8 C s 126 2.945123 5 C s
155 -2.671862 6 C s 184 2.439805 7 C s
186 1.977174 7 C py 10 1.524119 1 C s
98 1.416870 4 C px 157 -1.406214 6 C py
Vector 280 Occ=0.000000D+00 E= 3.766877D+00
MO Center= -9.9D-02, 3.0D-01, -3.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.111248 6 C s 72 4.041299 3 C s
184 -3.736189 7 C s 217 -2.974856 8 C s
68 2.714461 3 C s 126 -2.271030 5 C s
10 2.218270 1 C s 188 -1.887368 7 C s
160 -1.871437 6 C px 330 -1.812778 14 H s
Vector 281 Occ=0.000000D+00 E= 3.774884D+00
MO Center= -5.1D-02, 4.1D-01, 1.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.540665 6 C s 126 6.381046 5 C s
157 -2.605328 6 C py 159 -2.404776 6 C s
72 -2.213681 3 C s 217 2.172176 8 C s
128 -2.082028 5 C py 74 1.989673 3 C py
127 -1.952953 5 C px 97 -1.888330 4 C s
Vector 282 Occ=0.000000D+00 E= 3.782408D+00
MO Center= -3.3D-02, 4.0D-01, 8.2D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -12.494780 6 C s 126 11.897956 5 C s
184 7.214467 7 C s 97 -7.094255 4 C s
68 6.923948 3 C s 213 -5.812211 8 C s
157 -4.298030 6 C py 99 4.252570 4 C py
72 -4.026161 3 C s 186 3.944449 7 C py
Vector 283 Occ=0.000000D+00 E= 3.826281D+00
MO Center= -8.9D-02, 5.5D-01, -1.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.471712 8 C s 68 -5.064262 3 C s
184 -4.781801 7 C s 340 -4.158666 15 H s
330 3.916458 14 H s 217 -3.891659 8 C s
39 -3.512050 2 O s 155 2.991035 6 C s
10 2.868907 1 C s 70 2.800406 3 C py
Vector 284 Occ=0.000000D+00 E= 3.851775D+00
MO Center= -1.2D+00, 9.1D-01, -6.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.777687 2 O s 72 5.596791 3 C s
68 5.133916 3 C s 155 -5.118619 6 C s
184 5.079607 7 C s 213 -5.086944 8 C s
126 4.988513 5 C s 97 -4.415346 4 C s
70 -4.068523 3 C py 242 -3.972917 9 O s
Vector 285 Occ=0.000000D+00 E= 3.861003D+00
MO Center= -2.1D-01, 3.4D-01, -7.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.237995 3 C s 213 -6.254551 8 C s
155 -5.412817 6 C s 126 5.377296 5 C s
184 5.199423 7 C s 97 -4.522904 4 C s
72 3.969101 3 C s 39 3.515990 2 O s
214 -3.063837 8 C px 70 -2.929529 3 C py
Vector 286 Occ=0.000000D+00 E= 3.894467D+00
MO Center= 1.6D-01, -3.7D-01, 3.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.683527 8 C s 126 -5.429507 5 C s
68 -5.202736 3 C s 70 4.864801 3 C py
97 4.743251 4 C s 155 4.556677 6 C s
217 3.959340 8 C s 184 -3.871022 7 C s
274 -3.339449 10 S s 39 -3.270052 2 O s
Vector 287 Occ=0.000000D+00 E= 3.901476D+00
MO Center= 1.3D+00, -2.2D+00, 1.6D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.794029 8 C s 159 6.498878 6 C s
217 -4.934344 8 C s 184 4.773362 7 C s
68 4.395518 3 C s 97 -4.129689 4 C s
155 -3.497009 6 C s 126 3.304248 5 C s
101 -2.826549 4 C s 74 -2.459675 3 C py
Vector 288 Occ=0.000000D+00 E= 3.918200D+00
MO Center= 3.6D-01, -1.3D-01, 3.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.516555 5 C s 267 -2.379911 10 S s
157 -1.744450 6 C py 159 1.751345 6 C s
160 1.684406 6 C px 274 -1.515591 10 S s
161 -1.479350 6 C py 266 -1.319289 10 S s
231 -1.304755 8 C dyz 144 1.131622 5 C dyz
Vector 289 Occ=0.000000D+00 E= 3.927821D+00
MO Center= 3.4D-01, -4.7D-01, 4.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.697592 10 S s 68 2.984333 3 C s
266 2.396038 10 S s 159 -2.045595 6 C s
184 1.938189 7 C s 213 -1.704343 8 C s
14 -1.580984 1 C s 157 1.485932 6 C py
160 -1.450557 6 C px 228 1.415496 8 C dxy
Vector 290 Occ=0.000000D+00 E= 3.953821D+00
MO Center= 5.6D-01, -3.9D-01, 4.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -3.776773 8 C s 217 -3.685923 8 C s
184 3.440896 7 C s 14 2.730584 1 C s
155 -2.609503 6 C s 122 -2.564238 5 C s
143 -2.493933 5 C dyy 98 2.337351 4 C px
274 2.320042 10 S s 156 2.270839 6 C px
Vector 291 Occ=0.000000D+00 E= 3.967376D+00
MO Center= -2.7D+00, 1.8D+00, -1.5D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.127721 8 C s 159 -1.000924 6 C s
161 -0.725625 6 C py 199 -0.707242 7 C dxy
274 -0.649121 10 S s 305 -0.647609 11 H pz
185 -0.636876 7 C px 103 -0.621738 4 C py
160 0.605454 6 C px 314 0.599579 12 H py
Vector 292 Occ=0.000000D+00 E= 3.978298D+00
MO Center= -2.2D-01, 4.0D-01, 1.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.855459 3 C s 213 -9.048060 8 C s
155 -6.860998 6 C s 184 6.794842 7 C s
97 -6.748835 4 C s 126 6.139109 5 C s
70 -4.700694 3 C py 214 -4.303023 8 C px
242 -3.788929 9 O s 186 3.653217 7 C py
Vector 293 Occ=0.000000D+00 E= 3.990269D+00
MO Center= -4.4D-01, -2.3D-01, -8.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 3.787363 8 C py 126 3.423695 5 C s
184 3.171432 7 C s 10 3.101419 1 C s
155 -2.900086 6 C s 70 2.870380 3 C py
97 -2.234882 4 C s 185 -2.005636 7 C px
14 1.993120 1 C s 274 -1.795714 10 S s
Vector 294 Occ=0.000000D+00 E= 4.027746D+00
MO Center= 8.9D-02, -4.4D-01, 4.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.531243 5 C s 155 -3.774927 6 C s
242 3.059084 9 O s 97 -3.007393 4 C s
127 -2.182763 5 C px 266 2.047920 10 S s
170 1.985226 6 C dxy 68 1.833583 3 C s
172 1.814120 6 C dyy 267 1.792038 10 S s
Vector 295 Occ=0.000000D+00 E= 4.087237D+00
MO Center= -2.7D+00, 1.5D+00, -1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.089119 10 S s 217 1.015458 8 C s
160 0.811303 6 C px 323 -0.774119 13 H px
161 -0.666270 6 C py 326 0.652622 13 H px
318 -0.634521 12 H pz 242 -0.615431 9 O s
188 0.604740 7 C s 267 -0.602148 10 S s
Vector 296 Occ=0.000000D+00 E= 4.101040D+00
MO Center= -4.4D-01, 7.7D-01, -2.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.287431 3 C s 155 6.200809 6 C s
68 -5.674224 3 C s 213 5.545107 8 C s
217 -4.953148 8 C s 184 -4.865246 7 C s
126 -3.816162 5 C s 101 3.615820 4 C s
97 3.580702 4 C s 188 -3.495668 7 C s
Vector 297 Occ=0.000000D+00 E= 4.120869D+00
MO Center= 6.5D-01, 1.0D+00, 4.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -8.756736 8 C s 68 8.544327 3 C s
155 -8.174181 6 C s 184 7.128137 7 C s
126 6.266211 5 C s 97 -5.562188 4 C s
70 -3.717938 3 C py 72 3.488239 3 C s
215 -3.064550 8 C py 83 -2.900268 3 C dxy
Vector 298 Occ=0.000000D+00 E= 4.125829D+00
MO Center= 3.9D-01, 8.2D-01, 3.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.226666 3 C s 155 -9.057099 6 C s
213 -8.901562 8 C s 184 7.869943 7 C s
126 6.727083 5 C s 97 -6.174015 4 C s
70 -3.640064 3 C py 215 -3.042194 8 C py
83 -2.997842 3 C dxy 99 2.837343 4 C py
Vector 299 Occ=0.000000D+00 E= 4.161283D+00
MO Center= 7.1D-01, -4.8D-01, 4.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.680187 3 C s 213 -4.434238 8 C s
155 -4.379250 6 C s 184 3.708528 7 C s
126 3.261389 5 C s 97 -2.802319 4 C s
70 -1.946961 3 C py 99 1.496749 4 C py
186 1.481579 7 C py 214 -1.461055 8 C px
Vector 300 Occ=0.000000D+00 E= 4.172513D+00
MO Center= 6.6D-01, 4.7D-02, 4.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.976669 6 C px 274 -0.752460 10 S s
267 -0.710985 10 S s 355 0.666448 16 H pz
266 -0.622518 10 S s 217 0.603230 8 C s
202 -0.583781 7 C dyz 72 -0.573651 3 C s
335 -0.574768 14 H pz 358 -0.567127 16 H pz
Vector 301 Occ=0.000000D+00 E= 4.191901D+00
MO Center= -8.5D-01, 1.0D+00, -4.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.201599 3 C s 155 -3.095700 6 C s
97 -2.825907 4 C s 64 -2.572530 3 C s
274 -2.202498 10 S s 151 2.187437 6 C s
126 2.162473 5 C s 72 2.121282 3 C s
180 -2.038151 7 C s 85 -1.877083 3 C dyy
Vector 302 Occ=0.000000D+00 E= 4.226134D+00
MO Center= -4.0D-01, 5.6D-01, -2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.024474 4 C s 184 -8.880689 7 C s
155 6.951620 6 C s 126 -6.135606 5 C s
68 -5.299973 3 C s 213 5.035091 8 C s
114 -4.289725 4 C dyy 330 4.225955 14 H s
93 -3.424323 4 C s 340 -2.980944 15 H s
Vector 303 Occ=0.000000D+00 E= 4.243361D+00
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.851230 4 C s 126 -1.780747 5 C s
68 -1.741282 3 C s 10 -1.572884 1 C s
340 -1.530611 15 H s 184 -1.491152 7 C s
155 1.297061 6 C s 159 1.232991 6 C s
114 -1.176999 4 C dyy 213 1.128462 8 C s
Vector 304 Occ=0.000000D+00 E= 4.260952D+00
MO Center= -3.2D-01, 1.9D-01, -1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.600639 5 C s 97 -6.561049 4 C s
155 -6.062205 6 C s 184 4.811413 7 C s
159 4.375012 6 C s 213 -3.667981 8 C s
68 2.772621 3 C s 217 -2.750468 8 C s
122 -2.703340 5 C s 99 2.174047 4 C py
Vector 305 Occ=0.000000D+00 E= 4.275275D+00
MO Center= -6.9D-01, 6.0D-01, -3.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.891679 5 C s 97 -4.683335 4 C s
155 -3.658924 6 C s 122 -3.376768 5 C s
340 3.346411 15 H s 68 3.297667 3 C s
350 -3.157235 16 H s 201 2.710617 7 C dyy
213 -2.624813 8 C s 140 -2.505376 5 C dxx
Vector 306 Occ=0.000000D+00 E= 4.289230D+00
MO Center= 6.7D-02, -7.0D-02, 1.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.824236 6 C s 217 -4.285278 8 C s
242 -2.973717 9 O s 267 -2.861083 10 S s
184 2.820929 7 C s 266 -2.748330 10 S s
72 2.563323 3 C s 74 -2.463913 3 C py
155 -2.335040 6 C s 68 -2.322446 3 C s
Vector 307 Occ=0.000000D+00 E= 4.304970D+00
MO Center= -1.2D+00, 7.0D-01, -7.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.791220 8 C s 159 -4.727014 6 C s
97 4.463997 4 C s 126 -4.330793 5 C s
72 -3.446844 3 C s 350 2.636164 16 H s
330 2.561697 14 H s 114 -2.523189 4 C dyy
122 2.482249 5 C s 188 2.493681 7 C s
Vector 308 Occ=0.000000D+00 E= 4.322269D+00
MO Center= 1.1D+00, -1.9D-01, 9.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.491809 7 C s 97 -4.887456 4 C s
68 3.825667 3 C s 213 -3.355811 8 C s
266 3.111802 10 S s 267 3.067879 10 S s
161 2.492789 6 C py 159 2.455030 6 C s
128 2.253046 5 C py 340 -2.235006 15 H s
Vector 309 Occ=0.000000D+00 E= 4.359541D+00
MO Center= 4.5D-01, -6.6D-02, 3.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.220774 6 C s 126 7.697949 5 C s
184 6.555927 7 C s 97 -5.688806 4 C s
213 -5.288749 8 C s 180 -4.815484 7 C s
93 4.696033 4 C s 72 4.670418 3 C s
217 -4.682625 8 C s 122 -4.639618 5 C s
Vector 310 Occ=0.000000D+00 E= 4.395397D+00
MO Center= -2.9D-01, -5.1D-02, -1.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.548539 6 C s 217 4.202276 8 C s
159 -3.909082 6 C s 39 3.739272 2 O s
70 -2.879868 3 C py 213 -2.808383 8 C s
184 -2.557181 7 C s 72 -2.274053 3 C s
185 -2.273113 7 C px 340 -2.251072 15 H s
Vector 311 Occ=0.000000D+00 E= 4.428261D+00
MO Center= -1.8D+00, 1.0D+00, -9.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.421599 1 C s 155 3.917332 6 C s
72 3.465104 3 C s 39 -3.154262 2 O s
43 -3.106450 2 O s 14 2.651685 1 C s
126 -2.475828 5 C s 215 2.389307 8 C py
101 2.087884 4 C s 70 1.934323 3 C py
Vector 312 Occ=0.000000D+00 E= 4.467859D+00
MO Center= 2.3D-01, 1.2D-01, 2.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.331235 4 C s 217 -5.789749 8 C s
68 -5.699074 3 C s 72 5.660010 3 C s
155 -3.439676 6 C s 93 -3.392096 4 C s
201 3.110354 7 C dyy 340 -3.096012 15 H s
188 -3.048729 7 C s 350 -2.895742 16 H s
Vector 313 Occ=0.000000D+00 E= 4.489381D+00
MO Center= 7.9D-01, 1.2D+00, 5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -5.760288 5 C py 98 5.683980 4 C px
184 -5.081074 7 C s 70 4.841919 3 C py
72 -3.869908 3 C s 100 3.630934 4 C pz
157 -3.559296 6 C py 156 -3.499193 6 C px
185 -3.050684 7 C px 99 -2.892856 4 C py
Vector 314 Occ=0.000000D+00 E= 4.553009D+00
MO Center= -7.3D-02, -4.8D-01, -6.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.709713 8 C s 340 -5.028421 15 H s
142 4.458298 5 C dxz 72 4.266428 3 C s
159 -4.204632 6 C s 330 3.897383 14 H s
114 -3.876134 4 C dyy 141 3.346957 5 C dxy
101 3.268599 4 C s 185 3.230086 7 C px
Vector 315 Occ=0.000000D+00 E= 4.586389D+00
MO Center= 3.4D-01, -1.5D-02, 2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 4.401489 14 H s 155 3.880652 6 C s
114 -3.822099 4 C dyy 72 -3.556993 3 C s
170 -3.204767 6 C dxy 215 3.150019 8 C py
340 -3.073283 15 H s 185 -2.871761 7 C px
69 2.843735 3 C px 83 -2.752547 3 C dxy
Vector 316 Occ=0.000000D+00 E= 4.646737D+00
MO Center= -1.4D+00, 1.1D+00, -8.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.275521 8 C s 70 3.833925 3 C py
83 3.816560 3 C dxy 10 3.685490 1 C s
228 3.045361 8 C dxy 215 3.007593 8 C py
230 -2.940467 8 C dyy 72 2.624415 3 C s
170 -2.498652 6 C dxy 198 2.444787 7 C dxx
Vector 317 Occ=0.000000D+00 E= 4.725891D+00
MO Center= -6.9D-01, 1.0D+00, -3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.479620 3 C s 83 -4.904307 3 C dxy
230 4.769926 8 C dyy 93 4.425925 4 C s
122 -4.041646 5 C s 98 3.887278 4 C px
209 3.877940 8 C s 97 -3.758751 4 C s
128 -3.652683 5 C py 64 -3.615446 3 C s
Vector 318 Occ=0.000000D+00 E= 4.878516D+00
MO Center= 4.4D-01, 5.7D-01, 3.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.284692 3 C s 217 -6.001124 8 C s
97 4.701806 4 C s 159 3.542245 6 C s
188 -3.367962 7 C s 184 -3.184742 7 C s
350 2.916843 16 H s 83 2.696818 3 C dxy
160 -2.434415 6 C px 74 -2.407165 3 C py
Vector 319 Occ=0.000000D+00 E= 4.931666D+00
MO Center= 2.7D-01, 6.0D-02, 1.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.451029 15 H s 68 3.521327 3 C s
142 -3.443314 5 C dxz 141 -3.107230 5 C dxy
330 -2.870229 14 H s 114 2.545194 4 C dyy
43 -2.340113 2 O s 126 -2.338960 5 C s
213 2.170259 8 C s 140 -2.072799 5 C dxx
Vector 320 Occ=0.000000D+00 E= 5.130863D+00
MO Center= 4.2D-01, 3.9D-02, 2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.711877 6 C s 217 -3.515981 8 C s
74 -2.539435 3 C py 161 2.301443 6 C py
68 2.279304 3 C s 103 2.283346 4 C py
201 2.264663 7 C dyy 274 2.214353 10 S s
170 2.093901 6 C dxy 184 1.983975 7 C s
Vector 321 Occ=0.000000D+00 E= 5.169748D+00
MO Center= -2.7D+00, 1.6D+00, -1.5D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.183372 1 C pz 22 -1.087820 1 C dyz
72 -1.054173 3 C s 310 -0.847147 12 H s
325 0.717551 13 H pz 320 0.670189 13 H s
19 0.655103 1 C dxy 7 -0.623113 1 C px
217 0.604789 8 C s 313 -0.593864 12 H px
Vector 322 Occ=0.000000D+00 E= 5.207449D+00
MO Center= -1.5D+00, 2.0D+00, -9.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.453511 3 C s 38 1.290328 2 O pz
42 -1.043617 2 O pz 34 -1.008585 2 O pz
217 -1.013005 8 C s 188 -0.733577 7 C s
75 -0.725953 3 C pz 36 -0.712357 2 O px
160 -0.687205 6 C px 46 0.664519 2 O pz
Vector 323 Occ=0.000000D+00 E= 5.229933D+00
MO Center= -2.3D+00, 2.1D+00, -1.3D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.707382 3 C py 39 -1.589147 2 O s
8 -1.513721 1 C py 213 1.418300 8 C s
300 1.172695 11 H s 68 -1.138729 3 C s
215 1.138116 8 C py 16 0.973700 1 C py
304 -0.882360 11 H py 320 -0.826332 13 H s
Vector 324 Occ=0.000000D+00 E= 5.234434D+00
MO Center= 2.7D-01, -3.4D-01, 1.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.833804 3 C s 217 -2.572882 8 C s
188 -1.810124 7 C s 182 -1.427680 7 C py
219 -1.415238 8 C py 101 1.383732 4 C s
131 1.272856 5 C px 211 -1.206557 8 C py
94 -1.184616 4 C px 190 1.140553 7 C py
Vector 325 Occ=0.000000D+00 E= 5.301597D+00
MO Center= -9.9D-02, 6.8D-01, -7.4D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.295677 3 C s 217 -3.063465 8 C s
114 2.889759 4 C dyy 142 -2.260129 5 C dxz
340 2.246669 15 H s 330 -2.121478 14 H s
140 -2.070683 5 C dxx 83 1.989186 3 C dxy
188 -1.935310 7 C s 93 1.637077 4 C s
Vector 326 Occ=0.000000D+00 E= 5.307968D+00
MO Center= -1.2D+00, -5.0D-02, -7.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.346801 3 C s 217 -2.060858 8 C s
114 1.857188 4 C dyy 83 1.542048 3 C dxy
142 -1.520353 5 C dxz 340 1.421811 15 H s
213 1.395291 8 C s 330 -1.377449 14 H s
184 -1.324030 7 C s 140 -1.247116 5 C dxx
Vector 327 Occ=0.000000D+00 E= 5.363077D+00
MO Center= 3.4D-01, 1.9D-02, 2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.945906 3 C s 217 -3.300177 8 C s
124 2.611132 5 C py 112 2.050601 4 C dxy
188 -1.988990 7 C s 153 1.877958 6 C py
94 -1.799037 4 C px 97 -1.727635 4 C s
181 1.728803 7 C px 101 1.719821 4 C s
Vector 328 Occ=0.000000D+00 E= 5.627401D+00
MO Center= -1.6D+00, 6.7D-03, -1.0D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.215309 3 C py 72 3.484864 3 C s
215 3.255632 8 C py 217 -2.998298 8 C s
10 2.852600 1 C s 43 -2.277598 2 O s
159 2.050353 6 C s 99 -1.904246 4 C py
228 1.880835 8 C dxy 185 -1.849685 7 C px
Vector 329 Occ=0.000000D+00 E= 5.717888D+00
MO Center= -1.4D+00, 1.4D+00, -8.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.346966 4 C s 215 -3.454040 8 C py
69 -3.248892 3 C px 126 -3.007155 5 C s
184 -2.605112 7 C s 185 2.204615 7 C px
71 -2.139535 3 C pz 155 2.047941 6 C s
213 1.874696 8 C s 98 -1.826557 4 C px
Vector 330 Occ=0.000000D+00 E= 6.086679D+00
MO Center= -1.2D+00, 1.8D+00, -7.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.875676 8 C s 97 3.369818 4 C s
83 2.741457 3 C dxy 70 2.705223 3 C py
184 -2.690884 7 C s 68 -2.510650 3 C s
214 2.297979 8 C px 126 -1.935938 5 C s
159 1.831833 6 C s 86 1.746175 3 C dyz
Vector 331 Occ=0.000000D+00 E= 6.482990D+00
MO Center= -1.6D+00, -4.4D-01, -1.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.657464 4 C s 68 4.530039 3 C s
184 4.292761 7 C s 72 -3.827290 3 C s
155 -3.659815 6 C s 217 3.320317 8 C s
126 3.303090 5 C s 213 -3.300310 8 C s
229 -3.006006 8 C dxz 83 -2.958532 3 C dxy
Vector 332 Occ=0.000000D+00 E= 7.049890D+00
MO Center= -1.9D+00, -5.7D-01, -1.2D+00, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 1.561798 9 O dyz 251 -0.921270 9 O dxy
260 -0.822481 9 O dyz 257 0.476169 9 O dxy
159 0.459110 6 C s 231 0.441258 8 C dyz
10 0.430025 1 C s 217 -0.361567 8 C s
252 -0.348074 9 O dxz 14 0.330270 1 C s
Vector 333 Occ=0.000000D+00 E= 7.120788D+00
MO Center= -1.4D+00, 1.8D+00, -9.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.594354 2 O dyz 57 -1.039606 2 O dyz
48 -0.983750 2 O dxy 72 0.692982 3 C s
54 0.619983 2 O dxy 213 -0.606427 8 C s
28 0.566138 1 C dyz 217 -0.454791 8 C s
70 -0.450849 3 C py 39 0.408522 2 O s
Vector 334 Occ=0.000000D+00 E= 7.192816D+00
MO Center= -1.9D+00, -5.9D-01, -1.2D+00, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.867671 1 C s 230 1.735759 8 C dyy
83 -1.689433 3 C dxy 228 -1.337579 8 C dxy
64 -1.107307 3 C s 97 -1.085932 4 C s
43 -1.054648 2 O s 198 -1.039467 7 C dxx
68 1.030281 3 C s 86 -1.010821 3 C dyz
Vector 335 Occ=0.000000D+00 E= 7.199353D+00
MO Center= -1.4D+00, 1.8D+00, -9.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.963797 2 O dxz 47 -0.814127 2 O dxx
52 0.795955 2 O dzz 55 -0.670993 2 O dxz
86 0.605646 3 C dyz 58 -0.578827 2 O dzz
53 0.570241 2 O dxx 254 0.426313 9 O dyz
70 -0.421220 3 C py 26 -0.374375 1 C dxz
Vector 336 Occ=0.000000D+00 E= 7.285552D+00
MO Center= -1.8D+00, -1.5D-01, -1.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -0.803740 9 O dzz 250 0.776712 9 O dxx
252 -0.697123 9 O dxz 261 0.595780 9 O dzz
256 -0.557060 9 O dxx 258 0.503680 9 O dxz
51 -0.500111 2 O dyz 227 -0.452961 8 C dxx
254 -0.450587 9 O dyz 86 0.410189 3 C dyz
Vector 337 Occ=0.000000D+00 E= 7.319299D+00
MO Center= -1.4D+00, 2.0D+00, -8.6D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.409463 2 O s 97 -2.519848 4 C s
41 -1.750481 2 O py 93 1.600949 4 C s
84 -1.558783 3 C dxz 82 -1.460982 3 C dxx
64 -1.310958 3 C s 114 1.207390 4 C dyy
69 1.193685 3 C px 126 1.187049 5 C s
Vector 338 Occ=0.000000D+00 E= 7.516237D+00
MO Center= -1.9D+00, -3.8D-01, -1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.187347 3 C s 228 2.068446 8 C dxy
215 -1.478032 8 C py 231 1.373112 8 C dyz
10 -1.057240 1 C s 251 -1.029705 9 O dxy
83 0.981133 3 C dxy 257 0.962884 9 O dxy
69 -0.939177 3 C px 244 0.900442 9 O py
Vector 339 Occ=0.000000D+00 E= 7.622908D+00
MO Center= -1.8D+00, 1.9D-01, -1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.641022 9 O s 184 -4.135369 7 C s
68 -3.131850 3 C s 214 3.079974 8 C px
155 2.160993 6 C s 97 2.026278 4 C s
227 -2.015686 8 C dxx 213 2.003608 8 C s
216 1.995805 8 C pz 180 1.945077 7 C s
Vector 340 Occ=0.000000D+00 E= 7.699851D+00
MO Center= -1.5D+00, 1.6D+00, -9.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.107259 9 O s 39 -2.798050 2 O s
85 2.239532 3 C dyy 209 -2.160096 8 C s
68 -2.112827 3 C s 184 -2.094604 7 C s
213 2.081875 8 C s 97 1.970718 4 C s
230 -1.845749 8 C dyy 214 1.667135 8 C px
Vector 341 Occ=0.000000D+00 E= 7.747019D+00
MO Center= -1.5D+00, 1.5D+00, -9.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.042850 9 O s 213 -5.007244 8 C s
68 4.918967 3 C s 184 4.169881 7 C s
39 3.796255 2 O s 70 -3.775938 3 C py
214 -3.472707 8 C px 97 -3.366341 4 C s
64 -2.479048 3 C s 155 -2.445502 6 C s
Vector 342 Occ=0.000000D+00 E= 8.762856D+00
MO Center= 8.2D-01, 2.5D-03, 5.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.035078 6 C s 122 3.972919 5 C s
93 2.954177 4 C s 155 2.867290 6 C s
126 2.845076 5 C s 180 2.807884 7 C s
68 2.415348 3 C s 184 1.988567 7 C s
163 -1.861165 6 C dxx 168 -1.867111 6 C dzz
Vector 343 Occ=0.000000D+00 E= 8.880708D+00
MO Center= 2.1D-01, 4.1D-01, 1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.326857 4 C s 68 4.271491 3 C s
180 -3.411087 7 C s 155 -3.027620 6 C s
64 2.876049 3 C s 72 2.744624 3 C s
151 -2.737040 6 C s 97 2.330079 4 C s
108 -1.871516 4 C dyy 110 -1.864323 4 C dzz
Vector 344 Occ=0.000000D+00 E= 8.922940D+00
MO Center= -3.2D-01, -1.5D-02, -2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 4.797878 8 C s 68 3.832868 3 C s
213 3.333645 8 C s 64 2.903876 3 C s
122 -2.766110 5 C s 180 2.541234 7 C s
184 2.259638 7 C s 221 -2.171585 8 C dxx
224 -2.165243 8 C dyy 226 -2.168061 8 C dzz
Vector 345 Occ=0.000000D+00 E= 8.972641D+00
MO Center= -2.5D+00, 1.9D+00, -1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.362339 1 C s 6 5.341759 1 C s
27 -3.242599 1 C dyy 18 -3.165518 1 C dxx
21 -3.145760 1 C dyy 23 -3.156496 1 C dzz
29 -3.117475 1 C dzz 24 -3.056306 1 C dxx
43 -2.112677 2 O s 14 1.933345 1 C s
Vector 346 Occ=0.000000D+00 E= 9.076621D+00
MO Center= 1.1D-01, 1.8D-01, 9.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.736560 8 C s 126 5.048000 5 C s
68 -4.626399 3 C s 122 3.301692 5 C s
209 3.064733 8 C s 155 -2.736647 6 C s
10 -2.229227 1 C s 151 -2.187091 6 C s
217 -2.058399 8 C s 184 -2.036326 7 C s
Vector 347 Occ=0.000000D+00 E= 9.113681D+00
MO Center= 2.3D-01, 1.0D-01, 1.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.422283 7 C s 97 5.391435 4 C s
159 5.394387 6 C s 68 -4.534383 3 C s
155 -4.145076 6 C s 217 -3.422046 8 C s
180 3.214986 7 C s 93 2.922094 4 C s
151 -2.493542 6 C s 64 -2.357353 3 C s
Vector 348 Occ=0.000000D+00 E= 9.214910D+00
MO Center= 3.4D-01, 2.0D-01, 2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.430639 4 C s 126 7.230831 5 C s
213 -7.086460 8 C s 68 6.861352 3 C s
155 -6.702160 6 C s 184 6.612725 7 C s
159 2.573363 6 C s 122 2.270445 5 C s
93 -2.113867 4 C s 217 -1.988722 8 C s
Vector 349 Occ=0.000000D+00 E= 1.249274D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 5.259522 10 S s 267 4.534138 10 S s
264 -3.194052 10 S s 160 -3.072777 6 C px
274 2.973585 10 S s 161 2.632876 6 C py
287 -2.522098 10 S dxx 290 -2.519768 10 S dyy
292 -2.520253 10 S dzz 217 -2.470807 8 C s
Vector 350 Occ=0.000000D+00 E= 1.750539D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.378506 7 C s 273 -1.283106 10 S pz
270 1.123803 10 S pz 72 1.103773 3 C s
280 0.915439 10 S pz 217 -0.895808 8 C s
157 0.866536 6 C py 156 0.834787 6 C px
185 0.817869 7 C px 128 0.772517 5 C py
Vector 351 Occ=0.000000D+00 E= 1.761086D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.621675 5 C s 274 -1.328970 10 S s
217 1.220980 8 C s 271 1.049583 10 S px
160 1.028237 6 C px 97 -0.957554 4 C s
268 -0.912221 10 S px 272 0.896300 10 S py
72 -0.882649 3 C s 157 -0.867480 6 C py
Vector 352 Occ=0.000000D+00 E= 1.788761D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.526362 7 C s 155 -3.054410 6 C s
126 2.962320 5 C s 159 -2.870803 6 C s
213 -2.388016 8 C s 217 1.955021 8 C s
97 -1.846841 4 C s 156 1.833844 6 C px
157 -1.688889 6 C py 186 1.681067 7 C py
Vector 353 Occ=0.000000D+00 E= 1.799959D+01
MO Center= -1.5D+00, 1.4D+00, -9.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 6.515600 2 O s 39 6.304474 2 O s
238 3.805355 9 O s 242 3.457527 9 O s
50 -2.888962 2 O dyy 47 -2.854872 2 O dxx
52 -2.865349 2 O dzz 53 -2.537500 2 O dxx
58 -2.500620 2 O dzz 56 -2.424304 2 O dyy
Vector 354 Occ=0.000000D+00 E= 1.814243D+01
MO Center= -1.8D+00, 1.2D-02, -1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.639375 9 O s 238 6.323996 9 O s
213 4.876328 8 C s 39 -4.770802 2 O s
68 -4.430853 3 C s 184 -3.870382 7 C s
35 -3.645400 2 O s 214 3.068803 8 C px
97 3.040686 4 C s 72 -3.005936 3 C s
Vector 355 Occ=0.000000D+00 E= 3.489002D+01
MO Center= 4.1D-01, 1.0D-01, 2.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.307806 5 C s 126 3.209299 5 C s
180 3.173031 7 C s 68 3.110030 3 C s
213 3.114965 8 C s 184 2.938319 7 C s
93 2.743749 4 C s 10 2.630998 1 C s
97 2.525651 4 C s 151 2.259627 6 C s
Vector 356 Occ=0.000000D+00 E= 3.550926D+01
MO Center= -2.4D+00, 1.7D+00, -1.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.653759 1 C s 6 4.581433 1 C s
2 -4.365176 1 C s 27 -3.349895 1 C dyy
29 -3.236758 1 C dzz 24 -3.188057 1 C dxx
18 -2.671565 1 C dxx 21 -2.677971 1 C dyy
23 -2.679919 1 C dzz 1 2.445035 1 C s
Vector 357 Occ=0.000000D+00 E= 3.595793D+01
MO Center= 5.5D-01, -2.1D-01, 3.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.771158 5 C s 184 -4.693537 7 C s
122 4.026391 5 C s 180 -4.028694 7 C s
118 -3.153226 5 C s 176 3.089314 7 C s
72 2.678110 3 C s 10 -2.509274 1 C s
201 2.418650 7 C dyy 140 -2.359351 5 C dxx
Vector 358 Occ=0.000000D+00 E= 3.601647D+01
MO Center= -1.9D-01, 5.4D-01, -9.2D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.927805 8 C s 97 -5.124499 4 C s
93 -3.955094 4 C s 209 3.687017 8 C s
184 -3.506493 7 C s 205 -3.248432 8 C s
89 3.115359 4 C s 126 3.091499 5 C s
114 2.609838 4 C dyy 227 -2.550519 8 C dxx
Vector 359 Occ=0.000000D+00 E= 3.625725D+01
MO Center= -1.2D-01, 6.7D-01, -5.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.557541 3 C s 159 -6.013023 6 C s
64 4.206653 3 C s 155 3.901213 6 C s
60 -3.839046 3 C s 97 -3.379011 4 C s
217 3.352314 8 C s 85 -3.314159 3 C dyy
74 3.033303 3 C py 82 -3.040339 3 C dxx
Vector 360 Occ=0.000000D+00 E= 3.632225D+01
MO Center= 5.8D-01, -2.4D-01, 3.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.178414 6 C s 151 4.961042 6 C s
72 -3.655515 3 C s 147 -3.653448 6 C s
217 3.642564 8 C s 159 -2.685978 6 C s
209 -2.657790 8 C s 172 -2.568667 6 C dyy
169 -2.498698 6 C dxx 93 -2.447902 4 C s
Vector 361 Occ=0.000000D+00 E= 3.666551D+01
MO Center= 7.0D-02, 1.7D-01, 5.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.216572 8 C s 97 4.386294 4 C s
184 -4.150372 7 C s 68 -4.069724 3 C s
126 -3.555962 5 C s 159 -3.231802 6 C s
155 3.213458 6 C s 93 2.999056 4 C s
209 2.865541 8 C s 180 -2.714902 7 C s
Vector 362 Occ=0.000000D+00 E= 6.775582D+01
MO Center= -1.8D+00, 1.8D-01, -1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.576688 9 O s 238 4.233249 9 O s
39 3.645977 2 O s 234 -3.630039 9 O s
35 2.950830 2 O s 31 -2.438675 2 O s
233 2.258784 9 O s 213 2.222853 8 C s
261 -2.216890 9 O dzz 256 -2.205459 9 O dxx
Vector 363 Occ=0.000000D+00 E= 6.852725D+01
MO Center= -1.5D+00, 1.3D+00, -9.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.325240 2 O s 242 -5.595945 9 O s
213 -5.181775 8 C s 68 4.958725 3 C s
35 4.261186 2 O s 184 4.089475 7 C s
31 -3.685628 2 O s 70 -3.505762 3 C py
72 3.359473 3 C s 97 -3.268410 4 C s
Vector 364 Occ=0.000000D+00 E= 1.947622D+02
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 1.950479 10 S s 264 -1.742757 10 S s
262 -1.553833 10 S s 266 1.199199 10 S s
267 1.059381 10 S s 265 0.835846 10 S s
160 -0.745664 6 C px 274 0.731219 10 S s
161 0.639225 6 C py 287 -0.609259 10 S dxx
center of mass
--------------
x = 0.05372307 y = -0.04956510 z = 0.01296696
moments of inertia (a.u.)
------------------
1849.415049478100 899.052454314616 -929.370051217536
899.052454314616 2131.360389558434 508.856515137913
-929.370051217536 508.856515137913 2848.433693893085
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -41.000000 -41.000000 81.000000
1 1 0 0 0.426514 0.240744 0.240744 -0.054974
1 0 1 0 0.636348 0.359886 0.359886 -0.083424
1 0 0 1 0.592851 0.383339 0.383339 -0.173826
2 2 0 0 -65.898427 -454.498735 -454.498735 843.099044
2 1 1 0 1.967674 241.176145 241.176145 -480.384617
2 1 0 1 -6.943462 -254.401617 -254.401617 501.859772
2 0 2 0 -59.728772 -379.938552 -379.938552 700.148332
2 0 1 1 -0.919758 137.515409 137.515409 -275.950577
2 0 0 2 -57.843791 -184.830971 -184.830971 311.818152
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 17
No. of electrons : 82
Alpha electrons : 41
Beta electrons : 41
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 368
number of shells: 156
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 17.0 434
S 1.00 88 21.0 590
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 844
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931593 3.666830 -2.857845 0.000413 0.000324 -0.001130
2 O -2.581323 4.067655 -1.609744 -0.000099 -0.000054 0.000328
3 C -1.165895 2.066378 -0.672171 -0.000928 0.000139 -0.000737
4 C 0.934250 2.787113 0.710183 0.001345 0.000049 0.001233
5 C 2.626164 1.034874 1.746521 -0.001143 -0.000345 -0.001213
6 C 2.154892 -1.514779 1.322759 0.000776 0.000505 0.000545
7 C 0.063528 -2.290229 -0.061076 -0.000650 -0.000114 -0.000479
8 C -1.751257 -0.577470 -1.116194 0.000902 0.000339 0.001044
9 O -3.665262 -1.335842 -2.358962 -0.000747 -0.000131 -0.000097
10 S 4.433400 -3.790172 2.473022 0.000140 -0.000027 -0.000114
11 H -5.629973 5.563948 -3.276324 -0.000003 -0.000351 -0.000081
12 H -6.286609 2.670600 -1.666966 -0.000753 -0.000410 0.000173
13 H -4.712500 2.590146 -4.593788 0.000005 0.000131 0.000014
14 H 1.246618 4.792725 0.982151 -0.000009 -0.000178 -0.000051
15 H 4.224965 1.648494 2.862947 0.000909 0.000245 0.000651
16 H -0.260641 -4.273207 -0.436435 -0.000012 0.000208 0.000135
17 H 2.820918 -5.324177 3.702816 -0.000144 -0.000329 -0.000221
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 73.10 |
----------------------------------------
| WALL | 0.04 | 73.18 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -819.79160892 -9.8D-07 0.00134 0.00056 0.00115 0.00309 2035.3
ok
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 17
No. of electrons : 82
Alpha electrons : 41
Beta electrons : 41
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 368
number of shells: 156
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 17.0 434
S 1.00 88 21.0 590
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 844
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11805E-07
Largest S eigenvalue : 9.16613E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.12D-07 1.83D-06 6.39D-06 9.17D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Time after variat. SCF: 2039.4
Time prior to 1st pass: 2039.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249494
Stack Space remaining (MW): 62.26 62256812
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -819.7915769972 -1.39D+03 3.85D-04 2.23D-04 2066.8
d= 0,ls=0.0,diis 2 -819.7916041836 -2.72D-05 2.66D-05 1.38D-05 2093.3
d= 0,ls=0.0,diis 3 -819.7916039223 2.61D-07 2.44D-05 1.73D-05 2120.4
d= 0,ls=0.0,diis 4 -819.7916052487 -1.33D-06 8.90D-06 2.09D-06 2147.3
d= 0,ls=0.0,diis 5 -819.7916054276 -1.79D-07 2.42D-06 3.25D-07 2174.2
Total DFT energy = -819.791605427553
One electron energy = -2261.724305936013
Coulomb energy = 958.945364356649
Exchange-Corr. energy = -83.774405616865
Nuclear repulsion energy = 566.761741768676
Numeric. integr. density = 81.999930656394
Total iterative time = 134.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-8.871713D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 0.654154 10 S s 262 0.410929 10 S s
Vector 2 Occ=2.000000D+00 E=-1.900377D+01
MO Center= -1.4D+00, 2.2D+00, -8.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552752 2 O s 31 0.463121 2 O s
39 0.044709 2 O s
Vector 3 Occ=2.000000D+00 E=-1.889098D+01
MO Center= -1.9D+00, -7.1D-01, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.552712 9 O s 234 0.463248 9 O s
242 0.047432 9 O s 213 0.026299 8 C s
Vector 4 Occ=2.000000D+00 E=-1.007850D+01
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565260 1 C s 2 0.453123 1 C s
10 0.079629 1 C s 6 0.027194 1 C s
Vector 5 Occ=2.000000D+00 E=-1.006674D+01
MO Center= -6.2D-01, 1.1D+00, -3.6D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564667 3 C s 60 0.452199 3 C s
68 0.063894 3 C s 64 0.031643 3 C s
204 0.026353 8 C s
Vector 6 Occ=2.000000D+00 E=-1.006269D+01
MO Center= -9.3D-01, -3.0D-01, -5.9D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.564674 8 C s 205 0.452416 8 C s
213 0.050530 8 C s 209 0.034514 8 C s
59 -0.026418 3 C s
Vector 7 Occ=2.000000D+00 E=-1.005445D+01
MO Center= 1.1D+00, -8.0D-01, 7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565248 6 C s 147 0.452662 6 C s
155 0.051059 6 C s 159 -0.038269 6 C s
151 0.035957 6 C s 217 0.030204 8 C s
Vector 8 Occ=2.000000D+00 E=-1.002067D+01
MO Center= 5.0D-01, 1.5D+00, 3.8D-01, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564239 4 C s 89 0.451974 4 C s
97 0.039835 4 C s 93 0.037413 4 C s
117 0.032197 5 C s 184 0.027080 7 C s
118 0.025887 5 C s
Vector 9 Occ=2.000000D+00 E=-1.001602D+01
MO Center= 1.4D+00, 5.5D-01, 9.2D-01, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564242 5 C s 118 0.452021 5 C s
126 0.045093 5 C s 122 0.037517 5 C s
88 -0.032318 4 C s 89 -0.025783 4 C s
Vector 10 Occ=2.000000D+00 E=-1.000302D+01
MO Center= 3.4D-02, -1.2D+00, -3.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565146 7 C s 176 0.452773 7 C s
184 0.040461 7 C s 180 0.036988 7 C s
Vector 11 Occ=2.000000D+00 E=-7.803253D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 0.589677 10 S s 264 0.521145 10 S s
263 -0.320505 10 S s 262 -0.119587 10 S s
266 0.027896 10 S s
Vector 12 Occ=2.000000D+00 E=-5.766897D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.583582 10 S py 273 -0.393470 10 S pz
269 0.311807 10 S py 270 -0.210203 10 S pz
271 0.067403 10 S px 279 0.051026 10 S py
268 0.035958 10 S px 280 -0.034166 10 S pz
Vector 13 Occ=2.000000D+00 E=-5.763316D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.699013 10 S px 268 0.373622 10 S px
272 -0.101824 10 S py 278 0.060397 10 S px
269 -0.054465 10 S py 273 -0.031587 10 S pz
Vector 14 Occ=2.000000D+00 E=-5.757403D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.586938 10 S pz 272 0.386112 10 S py
270 0.313847 10 S pz 269 0.206481 10 S py
271 0.082728 10 S px 280 0.049062 10 S pz
268 0.044251 10 S px 279 0.032441 10 S py
Vector 15 Occ=2.000000D+00 E=-9.043745D-01
MO Center= -1.4D+00, 1.9D+00, -8.6D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.503953 2 O s 39 0.329654 2 O s
31 -0.169192 2 O s 64 0.124477 3 C s
6 0.112428 1 C s 30 -0.109543 2 O s
68 0.095743 3 C s 97 -0.067221 4 C s
37 -0.064729 2 O py 209 0.064093 8 C s
Vector 16 Occ=2.000000D+00 E=-8.100081D-01
MO Center= -1.6D+00, -5.2D-01, -1.0D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.457986 9 O s 242 0.363312 9 O s
209 0.202787 8 C s 213 0.161782 8 C s
234 -0.159207 9 O s 233 -0.103228 9 O s
68 -0.096775 3 C s 205 -0.096397 8 C s
180 0.084029 7 C s 39 -0.083092 2 O s
Vector 17 Occ=2.000000D+00 E=-6.962108D-01
MO Center= 7.3D-01, -1.6D-01, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.280675 6 C s 122 0.225473 5 C s
93 0.198303 4 C s 266 0.189914 10 S s
180 0.165940 7 C s 64 0.133917 3 C s
265 -0.105927 10 S s 242 -0.103119 9 O s
147 -0.101992 6 C s 238 -0.098498 9 O s
Vector 18 Occ=2.000000D+00 E=-6.327499D-01
MO Center= 5.7D-01, -1.1D-01, 3.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.364691 10 S s 93 -0.217881 4 C s
64 -0.209205 3 C s 265 -0.198743 10 S s
267 0.169960 10 S s 151 0.162099 6 C s
6 0.139875 1 C s 68 -0.126708 3 C s
264 -0.122480 10 S s 155 0.088583 6 C s
Vector 19 Occ=2.000000D+00 E=-5.786884D-01
MO Center= -3.5D-01, 4.4D-01, -1.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.338958 10 S s 6 -0.287448 1 C s
265 -0.181900 10 S s 267 0.160540 10 S s
122 -0.155895 5 C s 64 0.135413 3 C s
36 0.112655 2 O px 264 -0.111920 10 S s
2 0.103023 1 C s 10 -0.100613 1 C s
Vector 20 Occ=2.000000D+00 E=-5.653983D-01
MO Center= 2.9D-01, -2.1D-01, 1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.301671 7 C s 122 -0.225377 5 C s
209 0.191114 8 C s 93 -0.176544 4 C s
184 0.165988 7 C s 238 -0.138861 9 O s
242 -0.129533 9 O s 266 -0.127758 10 S s
176 -0.113866 7 C s 97 -0.106101 4 C s
Vector 21 Occ=2.000000D+00 E=-5.185980D-01
MO Center= -5.4D-01, 5.8D-01, -2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.266372 1 C s 266 0.231814 10 S s
64 0.175977 3 C s 151 -0.173972 6 C s
35 -0.172968 2 O s 122 -0.143107 5 C s
39 -0.131588 2 O s 93 0.124505 4 C s
265 -0.122348 10 S s 209 0.112334 8 C s
Vector 22 Occ=2.000000D+00 E=-4.491167D-01
MO Center= 9.6D-03, 3.4D-01, 2.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.224058 4 C s 180 0.196325 7 C s
64 -0.155937 3 C s 209 -0.147564 8 C s
211 -0.129760 8 C py 122 -0.111887 5 C s
66 0.106794 3 C py 97 0.105175 4 C s
330 0.103886 14 H s 124 0.090052 5 C py
Vector 23 Occ=2.000000D+00 E=-4.200753D-01
MO Center= -2.7D-01, 2.8D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.222806 6 C s 209 -0.200676 8 C s
266 -0.128761 10 S s 122 -0.125497 5 C s
64 0.120799 3 C s 6 0.115459 1 C s
181 0.114138 7 C px 238 0.106641 9 O s
36 0.102842 2 O px 213 -0.099185 8 C s
Vector 24 Occ=2.000000D+00 E=-3.692781D-01
MO Center= -4.0D-01, 8.5D-01, -2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.131428 2 O px 340 0.126575 15 H s
37 -0.125662 2 O py 122 0.107005 5 C s
41 -0.105689 2 O py 184 0.103493 7 C s
65 -0.099860 3 C px 40 0.097457 2 O px
151 -0.096816 6 C s 339 0.096857 15 H s
Vector 25 Occ=2.000000D+00 E=-3.386069D-01
MO Center= -4.9D-01, 6.6D-01, -2.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.123138 2 O py 8 0.118507 1 C py
181 -0.113156 7 C px 211 -0.113232 8 C py
124 -0.110505 5 C py 300 0.107989 11 H s
152 0.106818 6 C px 41 0.103227 2 O py
94 -0.102985 4 C px 159 0.098945 6 C s
Vector 26 Occ=2.000000D+00 E=-3.206622D-01
MO Center= 7.1D-01, -2.8D-01, 5.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 0.206887 10 S py 283 -0.147626 10 S pz
360 -0.142756 17 H s 153 -0.128757 6 C py
95 0.123101 4 C py 279 0.116081 10 S py
213 0.111823 8 C s 330 0.102291 14 H s
359 -0.095164 17 H s 122 -0.094504 5 C s
Vector 27 Occ=2.000000D+00 E=-3.171474D-01
MO Center= -2.1D+00, 1.7D+00, -1.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.223918 1 C pz 38 0.174346 2 O pz
5 0.157957 1 C pz 42 0.150916 2 O pz
320 -0.144000 13 H s 310 0.139124 12 H s
13 0.131340 1 C pz 36 -0.129487 2 O px
34 0.119222 2 O pz 319 -0.111373 13 H s
Vector 28 Occ=2.000000D+00 E=-2.858168D-01
MO Center= -9.4D-01, 8.9D-01, -5.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190626 1 C py 300 0.161599 11 H s
4 0.135625 1 C py 299 0.123513 11 H s
12 0.115276 1 C py 211 0.113277 8 C py
301 0.097298 11 H s 181 0.096312 7 C px
281 -0.093454 10 S px 266 -0.092350 10 S s
Vector 29 Occ=2.000000D+00 E=-2.771791D-01
MO Center= 7.1D-02, 2.0D-01, 5.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.179258 7 C py 95 0.164505 4 C py
64 -0.151643 3 C s 209 0.151431 8 C s
350 -0.137871 16 H s 330 0.133913 14 H s
178 0.126228 7 C py 186 0.122346 7 C py
242 -0.118700 9 O s 349 -0.116533 16 H s
Vector 30 Occ=2.000000D+00 E=-2.586427D-01
MO Center= 8.5D-01, -6.1D-02, 5.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.165263 10 S px 266 0.162405 10 S s
267 0.161729 10 S s 283 -0.145192 10 S pz
360 -0.133984 17 H s 94 0.132024 4 C px
125 -0.124793 5 C pz 95 -0.112952 4 C py
124 0.098474 5 C py 90 0.093590 4 C px
Vector 31 Occ=2.000000D+00 E=-2.450547D-01
MO Center= -2.5D-01, -5.2D-01, -1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.187102 9 O s 239 -0.158142 9 O px
238 0.156138 9 O s 210 0.151121 8 C px
182 0.139317 7 C py 123 0.121164 5 C px
241 -0.121408 9 O pz 243 -0.119105 9 O px
281 0.118208 10 S px 235 -0.112786 9 O px
Vector 32 Occ=2.000000D+00 E=-2.301631D-01
MO Center= -4.4D-01, 2.8D-01, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.149847 8 C pz 96 0.119648 4 C pz
9 -0.117411 1 C pz 67 0.115636 3 C pz
65 -0.102765 3 C px 208 0.098868 8 C pz
360 -0.097602 17 H s 266 0.088679 10 S s
38 0.087580 2 O pz 239 -0.085433 9 O px
Vector 33 Occ=2.000000D+00 E=-2.104642D-01
MO Center= -4.4D-01, 4.9D-01, -2.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.272793 3 C s 217 -0.192665 8 C s
281 0.164121 10 S px 37 -0.155081 2 O py
153 0.143825 6 C py 41 -0.140019 2 O py
242 0.123051 9 O s 8 0.122435 1 C py
124 -0.119916 5 C py 188 -0.119187 7 C s
Vector 34 Occ=2.000000D+00 E=-2.020212D-01
MO Center= 4.5D-01, -7.4D-01, 1.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.254226 10 S px 159 -0.155901 6 C s
278 0.141152 10 S px 282 -0.135978 10 S py
210 -0.134179 8 C px 239 0.126866 9 O px
284 0.127342 10 S px 154 -0.114637 6 C pz
242 -0.114006 9 O s 267 0.111097 10 S s
Vector 35 Occ=2.000000D+00 E=-1.898637D-01
MO Center= -9.8D-01, 9.3D-01, -6.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.280838 3 C s 217 0.274293 8 C s
37 0.258860 2 O py 41 0.233368 2 O py
33 0.178863 2 O py 159 -0.160125 6 C s
39 0.153837 2 O s 188 0.154314 7 C s
211 0.132012 8 C py 66 -0.128381 3 C py
Vector 36 Occ=2.000000D+00 E=-1.776868D-01
MO Center= -1.0D+00, 7.7D-01, -6.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.244700 2 O pz 42 0.230030 2 O pz
34 0.168105 2 O pz 241 -0.129206 9 O pz
159 -0.122564 6 C s 245 -0.113351 9 O pz
320 0.109582 13 H s 36 -0.108010 2 O px
217 0.103169 8 C s 40 -0.100294 2 O px
Vector 37 Occ=2.000000D+00 E=-1.633589D-01
MO Center= 1.7D-01, -4.9D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 -0.175152 9 O pz 159 0.159411 6 C s
245 -0.159576 9 O pz 212 -0.141550 8 C pz
283 0.138386 10 S pz 125 0.133669 5 C pz
239 0.126437 9 O px 237 -0.120383 9 O pz
154 0.115288 6 C pz 243 0.109761 9 O px
Vector 38 Occ=2.000000D+00 E=-1.215105D-01
MO Center= 1.5D+00, -9.4D-01, 9.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.503757 6 C s 283 0.381073 10 S pz
101 -0.276056 4 C s 132 0.262904 5 C py
282 0.256582 10 S py 286 0.247182 10 S pz
217 -0.224414 8 C s 280 0.188697 10 S pz
102 -0.186302 4 C px 285 0.181386 10 S py
Vector 39 Occ=2.000000D+00 E=-7.635290D-02
MO Center= 4.4D-01, -1.7D-01, 2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.349179 6 C s 101 -0.207016 4 C s
217 -0.207894 8 C s 102 -0.206206 4 C px
283 0.190548 10 S pz 132 0.188639 5 C py
96 0.164096 4 C pz 183 -0.162663 7 C pz
274 0.153594 10 S s 154 -0.151831 6 C pz
Vector 40 Occ=2.000000D+00 E=-6.124976D-02
MO Center= -1.6D+00, -5.2D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.436212 3 C s 217 -0.435272 8 C s
240 -0.363273 9 O py 244 -0.363104 9 O py
159 0.330011 6 C s 188 -0.256610 7 C s
236 -0.254553 9 O py 219 -0.166446 8 C py
215 0.158974 8 C py 248 -0.116241 9 O py
Vector 41 Occ=2.000000D+00 E=-2.074713D-02
MO Center= -4.7D-01, 1.8D-02, -2.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 0.246723 10 S s 241 -0.209651 9 O pz
245 -0.203515 9 O pz 160 -0.198724 6 C px
161 0.175265 6 C py 73 -0.171839 3 C px
125 -0.152120 5 C pz 129 -0.152376 5 C pz
71 0.149181 3 C pz 187 0.149831 7 C pz
Vector 42 Occ=0.000000D+00 E= 9.447866D-02
MO Center= 5.7D-01, -4.5D-01, 1.1D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.654827 6 C s 274 5.525696 10 S s
217 -4.930427 8 C s 14 3.913725 1 C s
74 -3.340687 3 C py 161 3.078930 6 C py
160 -2.837839 6 C px 103 2.594798 4 C py
342 -2.597947 15 H s 72 2.250152 3 C s
Vector 43 Occ=0.000000D+00 E= 9.734913D-02
MO Center= -1.8D+00, 1.4D+00, -5.9D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.388306 1 C s 302 -3.004088 11 H s
274 -2.628069 10 S s 72 -2.422349 3 C s
217 1.708110 8 C s 362 1.607305 17 H s
332 -1.341169 14 H s 103 1.280468 4 C py
188 1.252980 7 C s 219 1.039328 8 C py
Vector 44 Occ=0.000000D+00 E= 1.077105D-01
MO Center= 1.5D+00, 1.8D+00, 1.2D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.346360 3 C s 217 -6.406631 8 C s
159 5.845075 6 C s 342 -4.407015 15 H s
332 -3.754694 14 H s 103 3.368136 4 C py
131 3.280144 5 C px 188 -3.101576 7 C s
160 -2.634817 6 C px 74 -2.610251 3 C py
Vector 45 Occ=0.000000D+00 E= 1.230803D-01
MO Center= 2.3D+00, -2.2D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 3.170058 10 S s 342 -2.561456 15 H s
275 -1.696442 10 S px 131 1.658997 5 C px
188 -1.594952 7 C s 276 1.554873 10 S py
217 -1.416599 8 C s 352 1.406206 16 H s
132 1.370183 5 C py 133 1.271489 5 C pz
Vector 46 Occ=0.000000D+00 E= 1.282417D-01
MO Center= -9.6D-01, 1.7D+00, -3.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.876887 1 C s 342 -4.466805 15 H s
332 4.166387 14 H s 274 -3.829741 10 S s
302 3.546837 11 H s 159 3.395644 6 C s
73 3.008494 3 C px 16 -2.902194 1 C py
312 -2.896829 12 H s 131 2.524837 5 C px
Vector 47 Occ=0.000000D+00 E= 1.318908D-01
MO Center= 3.1D-01, -1.1D+00, -2.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.375373 6 C s 352 -6.063921 16 H s
190 -5.451998 7 C py 103 4.587492 4 C py
274 4.567947 10 S s 161 4.474596 6 C py
332 -3.935353 14 H s 342 3.659122 15 H s
217 -3.462235 8 C s 131 -3.134473 5 C px
Vector 48 Occ=0.000000D+00 E= 1.377899D-01
MO Center= -1.5D+00, 7.9D-01, 6.8D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.672198 6 C s 274 -4.327465 10 S s
302 -4.060809 11 H s 312 4.072234 12 H s
332 3.463503 14 H s 16 2.553381 1 C py
14 -2.236380 1 C s 160 2.220254 6 C px
103 -2.176951 4 C py 352 -2.183065 16 H s
Vector 49 Occ=0.000000D+00 E= 1.423995D-01
MO Center= -2.2D+00, 9.6D-01, -2.4D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 4.758814 13 H s 159 2.481980 6 C s
312 -2.148959 12 H s 274 -2.045306 10 S s
302 -1.925446 11 H s 14 -1.698358 1 C s
72 1.688199 3 C s 332 1.642536 14 H s
217 -1.431967 8 C s 16 1.280126 1 C py
Vector 50 Occ=0.000000D+00 E= 1.503896D-01
MO Center= 1.5D+00, -6.0D-01, 9.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.844489 5 C px 342 -1.470385 15 H s
332 1.194855 14 H s 275 1.185774 10 S px
322 1.131170 13 H s 160 -1.025249 6 C px
72 0.947871 3 C s 103 -0.764462 4 C py
102 -0.725227 4 C px 302 -0.669756 11 H s
Vector 51 Occ=0.000000D+00 E= 1.545411D-01
MO Center= 7.6D-01, -1.2D+00, 2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.727000 6 C s 352 -6.415328 16 H s
274 5.259012 10 S s 190 -4.699040 7 C py
161 4.457270 6 C py 132 4.374563 5 C py
101 -4.297445 4 C s 130 4.189888 5 C s
102 -3.677352 4 C px 160 -3.443646 6 C px
Vector 52 Occ=0.000000D+00 E= 1.608739D-01
MO Center= -9.7D-01, 1.3D+00, -4.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.068664 3 C s 217 -4.976686 8 C s
14 -2.806688 1 C s 188 -2.783486 7 C s
101 2.434178 4 C s 332 2.399191 14 H s
73 -2.126787 3 C px 15 -2.041124 1 C px
159 1.983341 6 C s 131 1.918734 5 C px
Vector 53 Occ=0.000000D+00 E= 1.709579D-01
MO Center= 8.2D-01, -5.5D-01, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 10.987390 10 S s 161 5.551748 6 C py
160 -5.433555 6 C px 217 -4.367555 8 C s
162 -3.453723 6 C pz 342 -3.319820 15 H s
188 -2.680276 7 C s 133 2.113288 5 C pz
190 -2.007995 7 C py 72 1.933292 3 C s
Vector 54 Occ=0.000000D+00 E= 1.804400D-01
MO Center= 1.9D+00, -1.0D+00, 1.3D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.475294 8 C s 342 6.523988 15 H s
274 -5.124680 10 S s 160 4.979061 6 C px
159 -4.779202 6 C s 72 -4.491800 3 C s
188 4.497418 7 C s 131 -4.055210 5 C px
332 -3.827535 14 H s 132 -3.437420 5 C py
Vector 55 Occ=0.000000D+00 E= 1.904031D-01
MO Center= 5.5D-01, -1.7D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.026764 8 C s 74 7.978321 3 C py
159 -6.564166 6 C s 14 -5.393159 1 C s
103 -5.395259 4 C py 274 -4.449388 10 S s
161 -4.345720 6 C py 160 4.202775 6 C px
131 -3.838672 5 C px 188 3.851895 7 C s
Vector 56 Occ=0.000000D+00 E= 1.916803D-01
MO Center= -9.5D-02, 4.9D-01, 5.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.517333 10 S s 161 6.350014 6 C py
160 -4.866850 6 C px 72 -4.117217 3 C s
159 -3.633554 6 C s 275 -3.275188 10 S px
312 -3.041817 12 H s 101 -2.791564 4 C s
322 2.739572 13 H s 162 -2.250553 6 C pz
Vector 57 Occ=0.000000D+00 E= 2.017948D-01
MO Center= -4.4D-01, 2.2D-01, -3.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 17.510654 10 S s 159 -10.367489 6 C s
161 6.954975 6 C py 160 -5.718051 6 C px
162 -4.257726 6 C pz 275 -4.107417 10 S px
362 -3.970678 17 H s 74 3.573545 3 C py
322 -3.556573 13 H s 312 3.473506 12 H s
Vector 58 Occ=0.000000D+00 E= 2.076380D-01
MO Center= 1.1D+00, -7.1D-01, 9.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 18.255727 10 S s 217 -10.507024 8 C s
160 -8.961735 6 C px 161 7.933033 6 C py
188 -7.046956 7 C s 72 6.221250 3 C s
162 -5.222111 6 C pz 275 -4.972188 10 S px
362 -4.094633 17 H s 74 -3.368148 3 C py
Vector 59 Occ=0.000000D+00 E= 2.128519D-01
MO Center= -7.5D-01, 1.8D-01, -2.5D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.463417 8 C s 72 -9.505353 3 C s
188 6.742827 7 C s 219 5.722639 8 C py
159 -5.232293 6 C s 74 4.981132 3 C py
274 -4.072577 10 S s 302 -4.009660 11 H s
130 3.466829 5 C s 160 3.014479 6 C px
Vector 60 Occ=0.000000D+00 E= 2.166323D-01
MO Center= 6.2D-01, 1.5D+00, 6.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.284487 6 C s 217 -26.671724 8 C s
72 22.236043 3 C s 74 -13.809164 3 C py
188 -12.194669 7 C s 103 9.515872 4 C py
160 -7.935970 6 C px 219 -6.525107 8 C py
342 -6.408267 15 H s 14 6.265480 1 C s
Vector 61 Occ=0.000000D+00 E= 2.191359D-01
MO Center= -2.4D-01, -2.7D-01, 5.5D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.032397 8 C s 159 -12.862020 6 C s
72 -9.984274 3 C s 274 -9.440992 10 S s
188 9.109371 7 C s 160 7.240786 6 C px
74 6.895143 3 C py 161 -5.724660 6 C py
14 5.334060 1 C s 219 5.259366 8 C py
Vector 62 Occ=0.000000D+00 E= 2.229646D-01
MO Center= 6.7D-01, 4.2D-02, -3.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.728062 6 C s 217 -13.509047 8 C s
274 12.276233 10 S s 14 12.061683 1 C s
101 -11.928546 4 C s 132 10.323623 5 C py
74 -10.071916 3 C py 102 -9.786742 4 C px
161 8.200074 6 C py 160 -6.618132 6 C px
Vector 63 Occ=0.000000D+00 E= 2.293757D-01
MO Center= -8.9D-01, -7.8D-03, -5.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.729314 1 C s 217 6.458807 8 C s
159 -5.379725 6 C s 72 -5.178501 3 C s
103 -4.323124 4 C py 322 -3.935118 13 H s
246 -3.498802 9 O s 332 3.510206 14 H s
218 -3.345082 8 C px 342 3.228506 15 H s
Vector 64 Occ=0.000000D+00 E= 2.363242D-01
MO Center= 6.7D-02, 3.9D-01, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.717707 6 C s 217 -14.447488 8 C s
74 -7.860430 3 C py 132 6.066925 5 C py
72 5.811568 3 C s 188 -5.757725 7 C s
101 -5.691021 4 C s 131 -4.776592 5 C px
73 -3.853398 3 C px 312 3.748370 12 H s
Vector 65 Occ=0.000000D+00 E= 2.413102D-01
MO Center= -2.9D-01, -6.8D-01, 4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.170452 6 C s 74 -8.674848 3 C py
217 -8.615424 8 C s 190 -8.149206 7 C py
352 -7.942848 16 H s 274 5.693642 10 S s
101 -4.701449 4 C s 132 3.854445 5 C py
161 3.616729 6 C py 189 -3.415489 7 C px
Vector 66 Occ=0.000000D+00 E= 2.479605D-01
MO Center= 4.2D-01, 8.5D-01, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.053290 6 C s 101 -6.341984 4 C s
131 -5.937224 5 C px 103 5.610039 4 C py
14 -5.036932 1 C s 132 4.676753 5 C py
104 -4.608359 4 C pz 217 -4.543126 8 C s
332 -3.857022 14 H s 73 -3.602265 3 C px
Vector 67 Occ=0.000000D+00 E= 2.500550D-01
MO Center= -4.2D-01, 1.2D+00, 2.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.818661 10 S s 14 -12.588816 1 C s
72 9.885286 3 C s 217 -9.368776 8 C s
161 9.291036 6 C py 160 -8.846838 6 C px
73 -8.566434 3 C px 103 6.990294 4 C py
342 6.810408 15 H s 188 -5.854151 7 C s
Vector 68 Occ=0.000000D+00 E= 2.556194D-01
MO Center= 2.3D-01, -1.4D-01, -6.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.029972 6 C s 72 -9.058194 3 C s
101 -8.766966 4 C s 132 8.659601 5 C py
160 7.775805 6 C px 274 -7.630386 10 S s
190 7.397325 7 C py 352 6.600823 16 H s
162 5.728223 6 C pz 161 -5.526072 6 C py
Vector 69 Occ=0.000000D+00 E= 2.613915D-01
MO Center= -8.6D-01, 7.1D-01, -2.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.702907 3 C s 14 -7.859368 1 C s
16 6.358912 1 C py 302 -6.266781 11 H s
103 -5.688692 4 C py 332 5.611707 14 H s
352 -5.376066 16 H s 131 5.210745 5 C px
101 5.075979 4 C s 217 -5.008370 8 C s
Vector 70 Occ=0.000000D+00 E= 2.678822D-01
MO Center= 2.1D-01, 5.0D-01, 1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 49.355263 3 C s 159 -42.390153 6 C s
101 36.266094 4 C s 130 -27.565104 5 C s
132 -27.528326 5 C py 102 25.114003 4 C px
188 -14.500788 7 C s 104 14.285056 4 C pz
131 11.714384 5 C px 160 -11.698022 6 C px
Vector 71 Occ=0.000000D+00 E= 2.722416D-01
MO Center= 2.5D-01, -5.2D-01, 5.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.761038 3 C s 217 -19.214757 8 C s
274 12.944691 10 S s 188 -12.353585 7 C s
101 7.261011 4 C s 130 -7.141977 5 C s
161 6.636792 6 C py 190 -6.450730 7 C py
162 -6.306634 6 C pz 160 -6.022547 6 C px
Vector 72 Occ=0.000000D+00 E= 2.777802D-01
MO Center= -6.3D-01, 1.1D+00, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.250920 6 C s 217 -27.000514 8 C s
132 15.398330 5 C py 72 12.724361 3 C s
101 -12.078687 4 C s 188 -11.453702 7 C s
102 -11.032684 4 C px 73 -8.494895 3 C px
274 8.531583 10 S s 104 -7.818207 4 C pz
Vector 73 Occ=0.000000D+00 E= 2.795042D-01
MO Center= 1.2D-01, -7.0D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.961688 3 C s 217 -8.409654 8 C s
160 -7.164485 6 C px 188 -5.051650 7 C s
274 4.973132 10 S s 190 -4.163175 7 C py
352 -4.012064 16 H s 101 3.493837 4 C s
161 3.176854 6 C py 322 -3.187618 13 H s
Vector 74 Occ=0.000000D+00 E= 2.864437D-01
MO Center= -1.0D-01, 2.4D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.730311 3 C s 217 -11.818808 8 C s
188 -8.183452 7 C s 130 -7.027021 5 C s
75 -6.809667 3 C pz 104 6.505175 4 C pz
274 6.191736 10 S s 219 -5.684061 8 C py
190 4.499499 7 C py 101 4.187271 4 C s
Vector 75 Occ=0.000000D+00 E= 2.906354D-01
MO Center= -9.6D-01, 7.9D-01, -5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.296656 3 C s 217 -18.222162 8 C s
188 -10.396788 7 C s 130 -8.766633 5 C s
132 -7.629653 5 C py 74 -7.550166 3 C py
101 7.422176 4 C s 159 6.627776 6 C s
219 -6.500719 8 C py 14 4.817790 1 C s
Vector 76 Occ=0.000000D+00 E= 2.981208D-01
MO Center= 5.4D-03, 5.3D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.097636 6 C s 72 16.368775 3 C s
101 11.831903 4 C s 130 -9.995368 5 C s
103 -9.912014 4 C py 219 -7.798822 8 C py
74 7.073708 3 C py 160 -6.875495 6 C px
102 6.586705 4 C px 274 6.039436 10 S s
Vector 77 Occ=0.000000D+00 E= 3.033621D-01
MO Center= -1.0D+00, 3.2D-01, -4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 6.974801 8 C pz 162 6.305296 6 C pz
191 -6.288771 7 C pz 75 -6.102160 3 C pz
104 5.015183 4 C pz 274 -4.966438 10 S s
322 4.941342 13 H s 73 4.568478 3 C px
132 -4.136354 5 C py 190 -3.792353 7 C py
Vector 78 Occ=0.000000D+00 E= 3.146990D-01
MO Center= -8.6D-01, 1.3D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.385070 3 C s 217 -6.135269 8 C s
274 4.646173 10 S s 188 -4.311627 7 C s
220 -4.227926 8 C pz 219 -3.406287 8 C py
130 -3.143368 5 C s 160 -2.725662 6 C px
191 2.617530 7 C pz 101 2.233897 4 C s
Vector 79 Occ=0.000000D+00 E= 3.184841D-01
MO Center= 1.1D-01, -1.9D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 56.895087 3 C s 101 31.093338 4 C s
217 -28.924157 8 C s 130 -23.282475 5 C s
132 -20.681935 5 C py 188 -18.279330 7 C s
274 -17.280978 10 S s 219 -17.159920 8 C py
102 14.556069 4 C px 161 -12.530788 6 C py
Vector 80 Occ=0.000000D+00 E= 3.346726D-01
MO Center= -1.6D-01, 3.6D-01, -3.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 39.885096 6 C s 217 -21.483813 8 C s
274 -14.954764 10 S s 132 13.366740 5 C py
101 -12.168859 4 C s 74 -11.770760 3 C py
102 -11.395975 4 C px 104 -8.827507 4 C pz
160 8.628844 6 C px 188 -7.712516 7 C s
Vector 81 Occ=0.000000D+00 E= 3.434541D-01
MO Center= -8.5D-01, 6.0D-01, -5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 40.181206 8 C s 72 -31.182978 3 C s
159 -28.716202 6 C s 188 20.752911 7 C s
74 19.249050 3 C py 219 9.795168 8 C py
130 9.624273 5 C s 160 7.674437 6 C px
14 -7.087256 1 C s 103 -5.321051 4 C py
Vector 82 Occ=0.000000D+00 E= 3.500917D-01
MO Center= -1.2D+00, 5.7D-01, -5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 35.493960 6 C s 101 -23.005890 4 C s
102 -20.142086 4 C px 132 19.867827 5 C py
130 19.060790 5 C s 72 -17.162329 3 C s
161 13.525628 6 C py 104 -11.713685 4 C pz
218 -11.489346 8 C px 74 -9.368522 3 C py
Vector 83 Occ=0.000000D+00 E= 3.559727D-01
MO Center= -1.5D-01, 9.3D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 50.306055 6 C s 217 -43.270320 8 C s
74 -31.409902 3 C py 274 25.706617 10 S s
102 -23.436066 4 C px 101 -22.832058 4 C s
161 21.360294 6 C py 132 20.756349 5 C py
188 -20.206466 7 C s 103 19.240675 4 C py
Vector 84 Occ=0.000000D+00 E= 3.638249D-01
MO Center= 3.8D-01, 1.4D-01, 4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 30.163279 10 S s 72 24.554181 3 C s
160 -22.138916 6 C px 217 -17.554430 8 C s
159 -16.685685 6 C s 188 -15.136083 7 C s
162 -14.395212 6 C pz 161 13.800199 6 C py
130 -11.820003 5 C s 73 -10.748166 3 C px
Vector 85 Occ=0.000000D+00 E= 3.860939D-01
MO Center= -5.8D-01, 1.0D+00, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.360571 3 C s 217 -28.422728 8 C s
159 16.354999 6 C s 188 -15.031229 7 C s
73 -11.503774 3 C px 160 -10.936056 6 C px
274 8.301348 10 S s 74 -8.137127 3 C py
161 7.835350 6 C py 162 -7.314652 6 C pz
Vector 86 Occ=0.000000D+00 E= 3.890119D-01
MO Center= 9.3D-01, -1.1D-01, 5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.556562 6 C s 217 -13.612192 8 C s
14 -10.142481 1 C s 103 8.747737 4 C py
72 7.829266 3 C s 102 -6.801675 4 C px
74 -6.044455 3 C py 132 5.930837 5 C py
130 5.362970 5 C s 161 4.617012 6 C py
Vector 87 Occ=0.000000D+00 E= 4.022571D-01
MO Center= -7.3D-01, 1.4D-01, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.867554 1 C s 72 -13.858760 3 C s
73 11.009171 3 C px 159 11.018482 6 C s
274 -10.962227 10 S s 132 9.014761 5 C py
160 8.589508 6 C px 101 -8.451308 4 C s
190 7.673308 7 C py 74 -7.225582 3 C py
Vector 88 Occ=0.000000D+00 E= 4.050491D-01
MO Center= -9.7D-02, 4.0D-01, -3.0D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.259426 8 C s 274 -23.415032 10 S s
159 -20.122965 6 C s 160 14.769771 6 C px
161 -13.371098 6 C py 188 12.031885 7 C s
132 -11.515792 5 C py 72 -10.821523 3 C s
102 9.228336 4 C px 162 9.082129 6 C pz
Vector 89 Occ=0.000000D+00 E= 4.069951D-01
MO Center= -7.3D-01, 9.8D-01, -4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 10.224167 10 S s 161 7.449074 6 C py
160 -6.645820 6 C px 101 -4.641191 4 C s
217 -4.592615 8 C s 190 -3.922730 7 C py
132 3.354331 5 C py 130 3.221567 5 C s
159 2.975975 6 C s 162 -2.856871 6 C pz
Vector 90 Occ=0.000000D+00 E= 4.158615D-01
MO Center= -5.2D-02, -3.1D-01, -4.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.436442 3 C s 101 16.998363 4 C s
130 -13.059274 5 C s 217 -13.015250 8 C s
14 -11.937187 1 C s 132 -11.250756 5 C py
188 -11.280609 7 C s 131 9.896767 5 C px
219 -9.938727 8 C py 160 -9.523221 6 C px
Vector 91 Occ=0.000000D+00 E= 4.183442D-01
MO Center= -3.6D-02, 8.5D-01, -6.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.877227 6 C s 217 -23.846818 8 C s
72 15.138577 3 C s 74 -12.713433 3 C py
132 12.403463 5 C py 188 -11.337861 7 C s
102 -10.154267 4 C px 332 7.282605 14 H s
104 -6.678023 4 C pz 103 -6.571486 4 C py
Vector 92 Occ=0.000000D+00 E= 4.325391D-01
MO Center= 8.5D-01, 7.1D-01, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.093556 3 C s 217 -17.286009 8 C s
188 -10.273061 7 C s 103 8.088279 4 C py
159 8.090580 6 C s 274 7.552546 10 S s
130 -6.729322 5 C s 74 -6.682768 3 C py
73 -6.185795 3 C px 332 -5.561941 14 H s
Vector 93 Occ=0.000000D+00 E= 4.369730D-01
MO Center= 1.2D+00, -5.3D-01, 8.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.561162 10 S s 72 9.873214 3 C s
160 -9.255808 6 C px 217 -9.299972 8 C s
161 7.882993 6 C py 73 -6.877599 3 C px
103 5.611030 4 C py 75 -5.223441 3 C pz
188 -5.005192 7 C s 97 4.842345 4 C s
Vector 94 Occ=0.000000D+00 E= 4.401310D-01
MO Center= 9.3D-01, -3.7D-01, 5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.085734 3 C s 159 -16.719580 6 C s
101 15.630586 4 C s 102 12.322788 4 C px
132 -11.692169 5 C py 274 -10.786076 10 S s
130 -10.422609 5 C s 161 -8.778781 6 C py
104 7.312024 4 C pz 103 -6.712825 4 C py
Vector 95 Occ=0.000000D+00 E= 4.595267D-01
MO Center= -1.6D+00, -1.2D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.244005 3 C s 217 -19.713210 8 C s
14 14.638575 1 C s 188 -13.760239 7 C s
130 -12.155292 5 C s 101 11.786594 4 C s
160 -10.428875 6 C px 132 -9.536409 5 C py
219 -9.174304 8 C py 274 9.208374 10 S s
Vector 96 Occ=0.000000D+00 E= 4.637439D-01
MO Center= 5.7D-01, -5.6D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.782340 3 C s 101 16.493503 4 C s
130 -14.920381 5 C s 217 -14.341674 8 C s
188 -11.715697 7 C s 132 -10.867290 5 C py
102 10.611356 4 C px 159 -9.948599 6 C s
219 -9.506559 8 C py 104 7.029283 4 C pz
Vector 97 Occ=0.000000D+00 E= 4.648445D-01
MO Center= -1.6D+00, 2.5D-01, -6.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.092776 6 C s 217 -5.139580 8 C s
103 5.104439 4 C py 73 -4.900767 3 C px
220 -4.427689 8 C pz 161 3.828770 6 C py
104 -3.642836 4 C pz 101 -3.251015 4 C s
130 3.136615 5 C s 74 -2.723622 3 C py
Vector 98 Occ=0.000000D+00 E= 4.792330D-01
MO Center= -5.6D-01, -5.5D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.348467 6 C s 217 -19.300625 8 C s
161 14.226049 6 C py 103 13.323576 4 C py
190 -11.382962 7 C py 74 -10.390588 3 C py
274 9.457078 10 S s 352 -8.342066 16 H s
72 7.262229 3 C s 160 -6.730596 6 C px
Vector 99 Occ=0.000000D+00 E= 4.831338D-01
MO Center= -3.7D-01, 3.0D-02, -4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.404660 3 C s 101 10.977347 4 C s
43 -7.457779 2 O s 190 -5.156023 7 C py
130 -4.872833 5 C s 132 -4.850559 5 C py
102 4.754360 4 C px 10 4.560997 1 C s
352 -4.209817 16 H s 246 -4.039281 9 O s
Vector 100 Occ=0.000000D+00 E= 4.855357D-01
MO Center= -1.6D-01, -3.9D-01, -2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.279340 3 C s 217 -21.147921 8 C s
159 14.274383 6 C s 188 -11.393478 7 C s
74 -11.000939 3 C py 274 -10.775166 10 S s
101 10.309940 4 C s 130 -6.663938 5 C s
131 6.427152 5 C px 43 -5.397712 2 O s
Vector 101 Occ=0.000000D+00 E= 4.932929D-01
MO Center= -4.2D-02, 2.9D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.994372 8 C s 159 17.195828 6 C s
43 -10.239933 2 O s 188 -9.710824 7 C s
72 8.667114 3 C s 160 -8.187625 6 C px
274 7.862641 10 S s 132 7.017688 5 C py
101 -5.811690 4 C s 219 -5.374472 8 C py
Vector 102 Occ=0.000000D+00 E= 5.157527D-01
MO Center= -1.8D+00, 6.8D-01, -1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.111940 3 C s 217 -32.556564 8 C s
188 -21.062711 7 C s 101 19.766167 4 C s
130 -16.742702 5 C s 219 -14.995017 8 C py
160 -12.706962 6 C px 132 -10.295380 5 C py
102 9.386923 4 C px 131 9.319310 5 C px
Vector 103 Occ=0.000000D+00 E= 5.253499D-01
MO Center= 4.6D-01, 5.8D-02, 2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.566008 3 C s 217 -7.697643 8 C s
131 4.864456 5 C px 159 4.644052 6 C s
188 -4.651471 7 C s 219 -3.981366 8 C py
160 -3.842011 6 C px 133 3.710994 5 C pz
342 -3.655528 15 H s 220 -3.149049 8 C pz
Vector 104 Occ=0.000000D+00 E= 5.327512D-01
MO Center= 7.6D-01, -7.5D-01, 8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -23.690072 8 C s 72 23.536184 3 C s
159 15.161177 6 C s 188 -12.644639 7 C s
74 -8.180445 3 C py 219 -6.671834 8 C py
130 -6.563968 5 C s 190 -5.964737 7 C py
101 4.970242 4 C s 352 -4.102576 16 H s
Vector 105 Occ=0.000000D+00 E= 5.454499D-01
MO Center= 5.0D-01, -7.6D-01, 1.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.012363 3 C s 217 -13.753162 8 C s
188 -8.908917 7 C s 219 -7.132146 8 C py
103 -6.418937 4 C py 130 -5.585610 5 C s
101 5.203612 4 C s 274 4.099975 10 S s
160 -3.970631 6 C px 332 3.447129 14 H s
Vector 106 Occ=0.000000D+00 E= 5.519938D-01
MO Center= 1.5D+00, -1.4D+00, 9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.888776 3 C s 217 -18.558243 8 C s
159 15.886061 6 C s 74 -11.591448 3 C py
188 -9.203685 7 C s 274 -7.266138 10 S s
14 5.464208 1 C s 101 5.048417 4 C s
131 4.988917 5 C px 219 -4.540484 8 C py
Vector 107 Occ=0.000000D+00 E= 5.731725D-01
MO Center= -1.7D+00, 1.3D+00, -8.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.617470 5 C s 75 4.303671 3 C pz
159 3.796250 6 C s 220 -3.506725 8 C pz
74 -2.516612 3 C py 14 2.402269 1 C s
191 2.385289 7 C pz 104 -1.923508 4 C pz
15 1.898782 1 C px 217 -1.889269 8 C s
Vector 108 Occ=0.000000D+00 E= 5.782425D-01
MO Center= 6.9D-01, -6.6D-01, 6.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.395216 6 C s 217 -18.577621 8 C s
74 -10.733823 3 C py 72 9.958426 3 C s
188 -8.203703 7 C s 14 5.770115 1 C s
102 -5.522836 4 C px 73 4.798914 3 C px
132 4.548663 5 C py 155 -4.504636 6 C s
Vector 109 Occ=0.000000D+00 E= 5.819456D-01
MO Center= 3.5D-01, -4.0D-01, 2.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.776271 6 C s 217 -10.351819 8 C s
184 -6.775981 7 C s 72 6.015223 3 C s
126 4.983990 5 C s 188 -4.924785 7 C s
160 -4.537490 6 C px 102 -4.409588 4 C px
74 -4.299662 3 C py 132 3.706314 5 C py
Vector 110 Occ=0.000000D+00 E= 5.872682D-01
MO Center= 2.4D-01, -4.6D-01, 1.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.936048 6 C s 217 -12.505159 8 C s
132 12.129545 5 C py 102 -11.566945 4 C px
74 -10.921625 3 C py 101 -9.485585 4 C s
104 -7.507638 4 C pz 130 6.462762 5 C s
14 5.160942 1 C s 184 4.991532 7 C s
Vector 111 Occ=0.000000D+00 E= 6.001144D-01
MO Center= 9.0D-02, 1.1D-01, 6.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -21.055542 6 C s 72 19.219448 3 C s
101 14.226865 4 C s 132 -13.635051 5 C py
102 11.011868 4 C px 160 -10.643865 6 C px
130 -10.198188 5 C s 274 8.720880 10 S s
126 -7.480911 5 C s 104 7.366061 4 C pz
Vector 112 Occ=0.000000D+00 E= 6.011439D-01
MO Center= 1.1D-01, 3.7D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.745747 3 C s 274 11.403413 10 S s
217 -10.513392 8 C s 160 -9.908373 6 C px
188 -7.767320 7 C s 101 7.001044 4 C s
162 -5.894923 6 C pz 130 -5.765986 5 C s
161 5.053296 6 C py 102 4.752280 4 C px
Vector 113 Occ=0.000000D+00 E= 6.167290D-01
MO Center= 3.8D-01, -1.4D-02, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.245066 10 S s 161 9.432288 6 C py
72 -8.481426 3 C s 97 -8.172183 4 C s
160 -8.122711 6 C px 213 -7.335227 8 C s
159 -6.545765 6 C s 43 6.459027 2 O s
14 6.253623 1 C s 68 -4.737336 3 C s
Vector 114 Occ=0.000000D+00 E= 6.462145D-01
MO Center= -1.3D+00, 1.3D+00, -7.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -12.768590 8 C s 72 12.262186 3 C s
188 -7.751024 7 C s 97 6.740734 4 C s
130 -6.307345 5 C s 68 -6.132406 3 C s
219 -5.468475 8 C py 213 -5.386848 8 C s
103 -4.621714 4 C py 126 -4.574116 5 C s
Vector 115 Occ=0.000000D+00 E= 6.619977D-01
MO Center= 8.4D-01, -2.5D-01, 5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 16.254421 10 S s 160 -14.056643 6 C px
161 13.386176 6 C py 217 -11.329115 8 C s
162 -8.120422 6 C pz 73 -7.683020 3 C px
184 -7.324808 7 C s 126 -6.878824 5 C s
97 6.770675 4 C s 267 6.731476 10 S s
Vector 116 Occ=0.000000D+00 E= 6.730404D-01
MO Center= 1.8D-01, 8.6D-01, 2.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.198896 8 C s 72 -3.761114 3 C s
14 -2.894459 1 C s 184 2.860430 7 C s
188 2.429844 7 C s 162 2.290342 6 C pz
274 -2.018144 10 S s 219 1.998386 8 C py
160 1.842019 6 C px 267 -1.800339 10 S s
Vector 117 Occ=0.000000D+00 E= 6.769406D-01
MO Center= -1.9D+00, 1.3D+00, -7.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.261153 6 C s 72 7.536124 3 C s
217 -7.142831 8 C s 74 -4.999820 3 C py
274 -4.906330 10 S s 10 4.316887 1 C s
126 3.328495 5 C s 188 -3.259140 7 C s
14 -2.204239 1 C s 103 2.184217 4 C py
Vector 118 Occ=0.000000D+00 E= 6.846556D-01
MO Center= -1.5D+00, 9.4D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.710174 6 C s 155 5.477386 6 C s
10 5.001120 1 C s 74 -4.534846 3 C py
101 -4.217578 4 C s 132 3.711475 5 C py
102 -3.641921 4 C px 72 -3.491572 3 C s
73 3.447608 3 C px 43 3.336115 2 O s
Vector 119 Occ=0.000000D+00 E= 6.882865D-01
MO Center= 4.3D-01, -2.7D-02, 3.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.035122 6 C s 274 7.812885 10 S s
126 -6.077583 5 C s 72 -5.548323 3 C s
184 -4.755048 7 C s 161 4.349527 6 C py
160 -4.307850 6 C px 132 4.160758 5 C py
101 -4.003805 4 C s 102 -3.401976 4 C px
Vector 120 Occ=0.000000D+00 E= 6.888586D-01
MO Center= -9.2D-02, -3.1D-02, 3.4D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.122538 6 C s 72 -6.748555 3 C s
68 -6.190193 3 C s 97 5.779811 4 C s
126 -5.271708 5 C s 217 4.104362 8 C s
132 3.347078 5 C py 14 2.993168 1 C s
160 2.700868 6 C px 101 -2.666719 4 C s
Vector 121 Occ=0.000000D+00 E= 7.057896D-01
MO Center= -1.4D+00, 1.2D+00, -1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -24.706217 8 C s 72 23.709262 3 C s
159 14.593669 6 C s 188 -13.415199 7 C s
10 12.389754 1 C s 219 -7.529554 8 C py
74 -7.491619 3 C py 68 -7.065019 3 C s
160 -6.531012 6 C px 130 -6.016204 5 C s
Vector 122 Occ=0.000000D+00 E= 7.092601D-01
MO Center= -2.2D+00, 1.3D+00, -7.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -16.586678 8 C s 72 16.451138 3 C s
10 9.517171 1 C s 159 9.152212 6 C s
188 -9.125497 7 C s 219 -5.567497 8 C py
14 5.495798 1 C s 74 -5.368310 3 C py
130 -5.222486 5 C s 311 -4.446975 12 H s
Vector 123 Occ=0.000000D+00 E= 7.171431D-01
MO Center= -5.0D-01, 2.9D-01, -3.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.889339 3 C s 217 -12.217822 8 C s
130 -7.983116 5 C s 188 -7.659801 7 C s
126 6.949588 5 C s 101 6.585322 4 C s
219 -6.409276 8 C py 97 -6.180729 4 C s
68 -4.810884 3 C s 161 -4.459362 6 C py
Vector 124 Occ=0.000000D+00 E= 7.283223D-01
MO Center= -2.9D-01, -3.4D-01, -3.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.347131 8 C s 72 16.853917 3 C s
159 12.052304 6 C s 188 -8.670591 7 C s
74 -7.302462 3 C py 126 5.387418 5 C s
219 -5.220043 8 C py 10 -4.238960 1 C s
130 -3.750832 5 C s 160 -3.609871 6 C px
Vector 125 Occ=0.000000D+00 E= 7.327914D-01
MO Center= -5.5D-01, 7.4D-01, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.604340 8 C s 184 -3.849530 7 C s
128 3.775057 5 C py 159 -3.711436 6 C s
132 -3.640098 5 C py 131 3.316823 5 C px
12 -3.079801 1 C py 103 3.065499 4 C py
301 3.074190 11 H s 101 3.037359 4 C s
Vector 126 Occ=0.000000D+00 E= 7.422914D-01
MO Center= 5.0D-01, 2.2D-01, 2.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -4.724761 10 S s 10 4.601417 1 C s
14 4.503566 1 C s 217 3.194960 8 C s
161 -3.035742 6 C py 162 2.393202 6 C pz
160 2.282124 6 C px 133 -1.893870 5 C pz
104 1.759084 4 C pz 188 1.713957 7 C s
Vector 127 Occ=0.000000D+00 E= 7.459966D-01
MO Center= -6.0D-01, 9.8D-01, -4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.926156 6 C s 217 -18.443824 8 C s
161 12.011722 6 C py 102 -11.689565 4 C px
101 -11.004785 4 C s 74 -10.828488 3 C py
103 10.322899 4 C py 274 9.843330 10 S s
132 9.666525 5 C py 14 -9.588383 1 C s
Vector 128 Occ=0.000000D+00 E= 7.509408D-01
MO Center= -6.9D-02, 2.7D-01, -9.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.321756 6 C s 101 -17.291658 4 C s
132 17.168762 5 C py 72 -16.371005 3 C s
102 -16.192426 4 C px 74 -11.854737 3 C py
130 11.732409 5 C s 104 -10.774226 4 C pz
68 -9.767217 3 C s 14 8.655050 1 C s
Vector 129 Occ=0.000000D+00 E= 7.748945D-01
MO Center= -3.4D-01, 1.7D+00, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -15.540366 8 C s 14 14.728106 1 C s
159 14.514715 6 C s 74 -14.291939 3 C py
10 10.856125 1 C s 103 10.552500 4 C py
188 -7.400513 7 C s 72 7.233266 3 C s
68 -6.876101 3 C s 160 -6.608681 6 C px
Vector 130 Occ=0.000000D+00 E= 7.770185D-01
MO Center= 1.0D-02, -1.4D-01, 3.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.477603 3 C s 217 -14.979006 8 C s
188 -8.505085 7 C s 160 -7.674626 6 C px
159 6.747252 6 C s 274 6.381605 10 S s
14 -6.344958 1 C s 73 -5.162107 3 C px
162 -5.187594 6 C pz 126 -5.076239 5 C s
Vector 131 Occ=0.000000D+00 E= 7.877406D-01
MO Center= -3.4D-01, 2.9D-01, -2.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.239113 5 C s 155 -8.596713 6 C s
217 -7.740755 8 C s 274 7.505286 10 S s
160 -6.570114 6 C px 72 6.330450 3 C s
103 5.258116 4 C py 188 -5.041190 7 C s
161 4.324362 6 C py 162 -3.938360 6 C pz
Vector 132 Occ=0.000000D+00 E= 8.017365D-01
MO Center= 6.9D-01, -6.7D-02, 5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.941244 3 C s 217 -20.749015 8 C s
188 -12.977643 7 C s 131 11.392094 5 C px
219 -9.917687 8 C py 159 8.489322 6 C s
160 -8.525444 6 C px 133 7.315620 5 C pz
342 -6.759696 15 H s 130 -6.307624 5 C s
Vector 133 Occ=0.000000D+00 E= 8.054308D-01
MO Center= -6.8D-01, 1.7D-01, -4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.049239 8 C s 159 -19.139369 6 C s
72 -13.435980 3 C s 213 12.190861 8 C s
74 12.056998 3 C py 188 11.778376 7 C s
14 -11.236545 1 C s 10 -9.409740 1 C s
184 -8.998597 7 C s 274 -8.401480 10 S s
Vector 134 Occ=0.000000D+00 E= 8.108045D-01
MO Center= 4.7D-01, 1.0D-01, 2.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 12.888394 10 S s 161 11.737976 6 C py
213 8.821599 8 C s 160 -8.633276 6 C px
97 8.265918 4 C s 155 -6.677694 6 C s
68 -6.467798 3 C s 103 6.210014 4 C py
73 -5.669175 3 C px 14 -5.374509 1 C s
Vector 135 Occ=0.000000D+00 E= 8.209090D-01
MO Center= -7.2D-02, 2.8D-01, 2.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.568377 4 C s 68 -7.466880 3 C s
155 -6.267801 6 C s 213 6.199407 8 C s
274 4.647838 10 S s 72 -3.842391 3 C s
73 -3.860882 3 C px 128 -3.717602 5 C py
190 3.720532 7 C py 101 -3.618688 4 C s
Vector 136 Occ=0.000000D+00 E= 8.237252D-01
MO Center= 1.6D-01, 5.9D-02, -2.9D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.890586 4 C s 68 -6.482832 3 C s
126 6.258367 5 C s 190 5.385583 7 C py
213 4.257280 8 C s 267 -3.647602 10 S s
157 -3.466230 6 C py 155 -3.251992 6 C s
217 3.125376 8 C s 351 3.029257 16 H s
Vector 137 Occ=0.000000D+00 E= 8.377328D-01
MO Center= 1.6D-01, -7.7D-02, 7.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.168837 8 C s 274 9.124942 10 S s
161 8.089875 6 C py 72 -7.546599 3 C s
101 -7.408255 4 C s 126 -7.089182 5 C s
160 -4.975560 6 C px 130 4.872228 5 C s
159 4.713300 6 C s 102 -3.907749 4 C px
Vector 138 Occ=0.000000D+00 E= 8.400608D-01
MO Center= 6.9D-01, -6.2D-02, 4.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 10.208835 10 S s 161 8.751640 6 C py
213 7.368921 8 C s 159 6.938755 6 C s
217 -6.775815 8 C s 101 -5.562412 4 C s
160 -5.194585 6 C px 162 -4.906488 6 C pz
103 3.843098 4 C py 190 -3.738444 7 C py
Vector 139 Occ=0.000000D+00 E= 8.519784D-01
MO Center= 1.9D-01, 2.9D-01, 4.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.722870 3 C s 217 -24.980082 8 C s
188 -14.017453 7 C s 159 13.885629 6 C s
274 12.190085 10 S s 160 -11.883292 6 C px
68 11.554073 3 C s 74 -10.772159 3 C py
161 8.881806 6 C py 155 8.799889 6 C s
Vector 140 Occ=0.000000D+00 E= 8.697639D-01
MO Center= 1.2D+00, -1.2D+00, 7.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.165420 3 C s 184 10.901296 7 C s
217 -10.239248 8 C s 155 -9.242519 6 C s
159 8.267645 6 C s 274 -7.560023 10 S s
213 -6.488169 8 C s 126 5.841125 5 C s
74 -5.365043 3 C py 188 -4.606831 7 C s
Vector 141 Occ=0.000000D+00 E= 8.735638D-01
MO Center= 2.2D-01, -6.2D-01, 2.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.851228 6 C s 213 5.511348 8 C s
101 -5.127879 4 C s 217 -5.027242 8 C s
102 -4.840686 4 C px 10 -4.734781 1 C s
97 -4.388075 4 C s 267 -4.325997 10 S s
74 -4.200014 3 C py 132 4.034876 5 C py
Vector 142 Occ=0.000000D+00 E= 8.872602D-01
MO Center= -6.5D-02, 5.2D-01, -1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.131506 6 C s 217 -4.236500 8 C s
74 -4.008189 3 C py 10 -3.267454 1 C s
103 2.640379 4 C py 43 2.281018 2 O s
102 -2.171074 4 C px 97 1.755863 4 C s
161 1.666178 6 C py 188 -1.588311 7 C s
Vector 143 Occ=0.000000D+00 E= 9.071030D-01
MO Center= -1.3D+00, 1.5D+00, -7.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -18.271044 6 C s 10 17.955462 1 C s
43 -10.835324 2 O s 102 10.008954 4 C px
74 9.316849 3 C py 132 -8.518676 5 C py
101 8.473825 4 C s 104 6.562793 4 C pz
72 6.524451 3 C s 130 -6.540474 5 C s
Vector 144 Occ=0.000000D+00 E= 9.094537D-01
MO Center= 1.7D-01, 4.2D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.028104 3 C s 155 -9.015841 6 C s
102 4.783855 4 C px 159 -4.758954 6 C s
97 -4.545988 4 C s 132 -4.523001 5 C py
215 -4.070811 8 C py 10 3.878624 1 C s
128 -3.756325 5 C py 131 -3.589022 5 C px
Vector 145 Occ=0.000000D+00 E= 9.383597D-01
MO Center= 6.4D-01, -4.4D-01, 5.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.625321 8 C s 72 6.532178 3 C s
68 6.268002 3 C s 10 5.835370 1 C s
217 -5.295639 8 C s 43 -4.970928 2 O s
98 4.716637 4 C px 128 -4.092579 5 C py
70 3.429910 3 C py 215 3.442399 8 C py
Vector 146 Occ=0.000000D+00 E= 9.424265D-01
MO Center= 4.0D-01, -2.1D-01, 4.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.521724 6 C s 217 -7.193057 8 C s
68 5.166397 3 C s 98 4.311892 4 C px
213 -4.308124 8 C s 10 4.259458 1 C s
126 -3.976058 5 C s 72 3.881084 3 C s
184 3.496307 7 C s 188 -3.155046 7 C s
Vector 147 Occ=0.000000D+00 E= 9.527117D-01
MO Center= 4.9D-01, 7.7D-02, 4.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.928163 8 C s 126 -9.587175 5 C s
184 -9.348982 7 C s 97 8.767713 4 C s
155 6.405379 6 C s 72 -6.300361 3 C s
68 -5.329869 3 C s 10 4.638504 1 C s
217 4.660387 8 C s 130 4.012523 5 C s
Vector 148 Occ=0.000000D+00 E= 9.738593D-01
MO Center= 5.4D-01, -1.2D+00, 8.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.007695 6 C s 217 -13.991340 8 C s
72 9.912456 3 C s 188 -6.545989 7 C s
74 -5.781814 3 C py 68 5.382636 3 C s
43 -4.749445 2 O s 155 -4.750610 6 C s
10 4.419304 1 C s 185 3.334091 7 C px
Vector 149 Occ=0.000000D+00 E= 9.858063D-01
MO Center= 2.5D-01, -4.7D-01, 3.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.288591 8 C s 159 -4.295318 6 C s
72 -4.160526 3 C s 213 3.884277 8 C s
188 3.447945 7 C s 246 -3.243777 9 O s
155 2.872556 6 C s 184 -2.837403 7 C s
74 2.396031 3 C py 216 -2.286348 8 C pz
Vector 150 Occ=0.000000D+00 E= 9.943601D-01
MO Center= -2.5D-01, -6.7D-02, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.314704 3 C s 213 6.810246 8 C s
184 -5.451738 7 C s 217 -3.833701 8 C s
215 -3.629119 8 C py 68 3.322236 3 C s
159 3.245638 6 C s 155 3.105026 6 C s
214 2.732180 8 C px 185 2.567222 7 C px
Vector 151 Occ=0.000000D+00 E= 1.007654D+00
MO Center= -1.9D+00, 1.2D+00, -1.1D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.472266 3 C s 217 -3.682582 8 C s
10 3.544122 1 C s 101 3.545262 4 C s
213 3.552218 8 C s 68 3.014181 3 C s
43 -2.601494 2 O s 188 -2.277233 7 C s
274 -2.256377 10 S s 130 -2.082857 5 C s
Vector 152 Occ=0.000000D+00 E= 1.021688D+00
MO Center= -1.2D-01, 1.4D-01, -1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.212022 3 C s 68 13.782347 3 C s
159 13.246359 6 C s 217 -11.948127 8 C s
97 -7.883632 4 C s 43 -6.706091 2 O s
10 6.376534 1 C s 213 6.345199 8 C s
188 -6.075579 7 C s 74 -5.370540 3 C py
Vector 153 Occ=0.000000D+00 E= 1.029378D+00
MO Center= -1.9D-01, 2.0D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.725847 3 C s 217 -9.373688 8 C s
10 7.687084 1 C s 101 6.713625 4 C s
188 -6.023373 7 C s 43 -5.430170 2 O s
184 -5.426372 7 C s 130 -4.393507 5 C s
160 -3.902413 6 C px 214 3.885003 8 C px
Vector 154 Occ=0.000000D+00 E= 1.045312D+00
MO Center= 2.7D-02, 3.4D-01, 3.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -7.989115 3 C py 68 -7.772814 3 C s
97 7.763346 4 C s 43 7.382653 2 O s
155 6.135225 6 C s 213 -6.038384 8 C s
159 -5.778597 6 C s 184 -4.144268 7 C s
98 -4.089843 4 C px 161 -3.977417 6 C py
Vector 155 Occ=0.000000D+00 E= 1.069004D+00
MO Center= 5.7D-01, -1.9D-01, 4.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.756454 3 C s 184 -15.535434 7 C s
217 -14.459739 8 C s 126 11.608819 5 C s
159 10.608941 6 C s 156 -8.508488 6 C px
188 -8.363809 7 C s 157 -7.455781 6 C py
68 7.248434 3 C s 128 -6.302135 5 C py
Vector 156 Occ=0.000000D+00 E= 1.085480D+00
MO Center= -1.5D-01, 4.4D-01, -2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.796695 3 C s 217 -12.924922 8 C s
70 -8.975437 3 C py 97 8.860914 4 C s
188 -8.621205 7 C s 215 -7.987932 8 C py
101 7.932883 4 C s 130 -7.604072 5 C s
213 -7.220438 8 C s 69 -6.323694 3 C px
Vector 157 Occ=0.000000D+00 E= 1.089809D+00
MO Center= -3.1D-01, 3.1D-01, -2.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.789670 3 C s 217 -15.723671 8 C s
101 12.194978 4 C s 130 -11.184127 5 C s
188 -11.211284 7 C s 97 9.386876 4 C s
126 -9.170443 5 C s 132 -8.009702 5 C py
69 -7.896863 3 C px 43 -7.838850 2 O s
Vector 158 Occ=0.000000D+00 E= 1.106423D+00
MO Center= 1.4D-01, -4.4D-02, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.616737 4 C s 215 -6.214515 8 C py
186 5.836933 7 C py 214 -4.876892 8 C px
246 -4.847942 9 O s 10 -4.203481 1 C s
99 -4.009461 4 C py 127 3.830421 5 C px
126 -3.737733 5 C s 98 -3.574103 4 C px
Vector 159 Occ=0.000000D+00 E= 1.140025D+00
MO Center= -7.4D-01, 1.9D-01, -3.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 9.870786 8 C py 213 9.581910 8 C s
70 9.499350 3 C py 97 -7.157114 4 C s
185 -5.919268 7 C px 10 5.224906 1 C s
43 -5.138511 2 O s 157 -4.882490 6 C py
69 4.514789 3 C px 98 3.907506 4 C px
Vector 160 Occ=0.000000D+00 E= 1.152928D+00
MO Center= -8.5D-01, 7.3D-01, -4.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.949959 3 C s 217 -4.137384 8 C s
214 3.235895 8 C px 246 2.557668 9 O s
188 -2.282892 7 C s 71 -2.124186 3 C pz
68 -2.031612 3 C s 97 2.011856 4 C s
69 -1.824647 3 C px 98 -1.763805 4 C px
Vector 161 Occ=0.000000D+00 E= 1.163798D+00
MO Center= 3.3D-01, 4.4D-01, 1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 5.075937 10 S s 126 5.034344 5 C s
217 -4.302294 8 C s 184 -3.964341 7 C s
160 -3.620157 6 C px 161 3.052608 6 C py
97 -2.812690 4 C s 157 -2.759603 6 C py
155 -2.589405 6 C s 188 -2.475634 7 C s
Vector 162 Occ=0.000000D+00 E= 1.171751D+00
MO Center= -1.2D+00, 8.4D-01, -6.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.177086 7 C s 214 -7.774609 8 C px
68 7.651368 3 C s 97 -7.100307 4 C s
72 -5.642306 3 C s 217 5.597582 8 C s
246 -5.446307 9 O s 216 -5.304355 8 C pz
70 -5.205247 3 C py 213 -4.984824 8 C s
Vector 163 Occ=0.000000D+00 E= 1.182531D+00
MO Center= -4.2D-01, 1.2D+00, -1.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.578157 5 C s 99 4.009136 4 C py
97 -3.949825 4 C s 184 -3.940538 7 C s
274 3.606806 10 S s 217 -2.927349 8 C s
161 2.498081 6 C py 159 2.389586 6 C s
160 -2.286496 6 C px 10 -2.224610 1 C s
Vector 164 Occ=0.000000D+00 E= 1.190453D+00
MO Center= -5.0D-01, 7.6D-01, -1.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.849645 3 C s 97 -10.427250 4 C s
155 -8.812832 6 C s 126 6.495992 5 C s
99 6.237852 4 C py 213 -6.162468 8 C s
274 4.700823 10 S s 70 -4.169972 3 C py
184 4.165358 7 C s 161 4.010579 6 C py
Vector 165 Occ=0.000000D+00 E= 1.221557D+00
MO Center= -7.7D-01, 6.0D-01, -4.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.553150 3 C s 43 -2.688152 2 O s
97 -2.360883 4 C s 10 2.243749 1 C s
159 -1.957157 6 C s 217 1.730347 8 C s
213 -1.648021 8 C s 126 1.561757 5 C s
74 1.450162 3 C py 216 -1.406719 8 C pz
Vector 166 Occ=0.000000D+00 E= 1.236275D+00
MO Center= -1.4D+00, 1.4D+00, -7.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.211204 8 C s 68 6.561016 3 C s
159 -5.641717 6 C s 43 -5.265430 2 O s
74 5.172771 3 C py 188 4.689620 7 C s
72 -4.554088 3 C s 126 -4.317624 5 C s
160 3.811650 6 C px 157 3.659002 6 C py
Vector 167 Occ=0.000000D+00 E= 1.241439D+00
MO Center= -1.1D+00, 9.0D-01, -6.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.385692 8 C s 159 -3.246087 6 C s
68 2.957724 3 C s 72 -2.499743 3 C s
184 2.504973 7 C s 188 2.462575 7 C s
160 2.344139 6 C px 274 -2.310402 10 S s
161 -1.963591 6 C py 126 1.899483 5 C s
Vector 168 Occ=0.000000D+00 E= 1.259662D+00
MO Center= -2.1D-01, 7.7D-01, -6.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.954049 3 C s 97 -16.719025 4 C s
213 -15.067554 8 C s 155 -14.977148 6 C s
184 13.972581 7 C s 126 11.634024 5 C s
127 -7.332534 5 C px 156 7.014694 6 C px
186 6.275537 7 C py 99 5.953254 4 C py
Vector 169 Occ=0.000000D+00 E= 1.267734D+00
MO Center= -9.0D-01, 1.0D+00, -5.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.540801 5 C s 159 -11.730867 6 C s
184 11.140476 7 C s 155 -9.797164 6 C s
68 9.610030 3 C s 97 -8.778659 4 C s
217 8.682881 8 C s 157 -6.704371 6 C py
186 6.560486 7 C py 102 5.817151 4 C px
Vector 170 Occ=0.000000D+00 E= 1.281874D+00
MO Center= -1.9D+00, 9.5D-01, -1.1D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -7.299903 8 C s 184 7.134879 7 C s
72 6.246860 3 C s 246 3.363345 9 O s
155 -3.108321 6 C s 274 -3.079394 10 S s
161 -2.998650 6 C py 186 2.964575 7 C py
69 -2.829537 3 C px 101 2.835772 4 C s
Vector 171 Occ=0.000000D+00 E= 1.304272D+00
MO Center= -4.7D-01, -9.0D-02, -2.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 20.940076 7 C s 126 18.199038 5 C s
155 -15.958031 6 C s 97 -14.182665 4 C s
68 9.283311 3 C s 213 -9.164889 8 C s
186 7.760990 7 C py 99 7.130996 4 C py
214 -6.846770 8 C px 39 6.746690 2 O s
Vector 172 Occ=0.000000D+00 E= 1.308059D+00
MO Center= -6.5D-01, 2.1D-01, -2.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 32.475756 8 C s 155 28.233156 6 C s
97 26.092187 4 C s 126 -26.193672 5 C s
184 -25.027406 7 C s 68 -24.714724 3 C s
186 -12.254937 7 C py 70 11.446595 3 C py
99 -11.115757 4 C py 214 10.601987 8 C px
Vector 173 Occ=0.000000D+00 E= 1.321321D+00
MO Center= -5.2D-01, 4.6D-01, -4.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -5.767125 8 C s 126 5.331131 5 C s
68 2.918653 3 C s 214 -2.596884 8 C px
128 -2.364852 5 C py 246 -2.332647 9 O s
157 -2.216362 6 C py 155 -2.144413 6 C s
187 -2.017864 7 C pz 10 1.916765 1 C s
Vector 174 Occ=0.000000D+00 E= 1.331872D+00
MO Center= 3.9D-03, 1.2D-01, 1.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.819735 4 C s 184 -16.330135 7 C s
155 10.062708 6 C s 213 6.973235 8 C s
99 -6.147969 4 C py 156 -5.477870 6 C px
68 -5.385573 3 C s 186 -5.030099 7 C py
159 4.404159 6 C s 126 -4.256672 5 C s
Vector 175 Occ=0.000000D+00 E= 1.354282D+00
MO Center= -1.0D+00, 2.5D-01, -5.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -16.562668 5 C s 72 15.381682 3 C s
217 -12.685090 8 C s 213 10.867029 8 C s
155 10.699847 6 C s 97 8.240617 4 C s
188 -8.176314 7 C s 99 -6.078840 4 C py
127 6.024889 5 C px 68 -5.890466 3 C s
Vector 176 Occ=0.000000D+00 E= 1.368937D+00
MO Center= -6.8D-01, 4.6D-01, -4.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.685696 7 C s 159 2.551197 6 C s
213 2.494181 8 C s 101 -1.657895 4 C s
10 -1.549971 1 C s 68 -1.553767 3 C s
155 1.557665 6 C s 156 -1.542276 6 C px
97 1.528469 4 C s 98 1.506121 4 C px
Vector 177 Occ=0.000000D+00 E= 1.373057D+00
MO Center= -1.3D+00, 2.8D-01, -9.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.567286 5 C s 217 4.619111 8 C s
213 -4.493546 8 C s 72 -4.447345 3 C s
159 -4.263046 6 C s 155 -4.001780 6 C s
98 -2.642416 4 C px 218 2.571433 8 C px
188 2.358547 7 C s 127 -2.325788 5 C px
Vector 178 Occ=0.000000D+00 E= 1.379426D+00
MO Center= -1.7D-01, -5.9D-03, -7.4D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.148683 4 C s 126 -9.888368 5 C s
184 -7.797564 7 C s 213 7.709405 8 C s
155 -5.182131 6 C s 10 -4.923055 1 C s
214 4.740045 8 C px 99 -4.061021 4 C py
242 3.876407 9 O s 127 3.413806 5 C px
Vector 179 Occ=0.000000D+00 E= 1.382040D+00
MO Center= -3.8D-01, 3.7D-02, -2.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.902392 6 C s 97 -7.670276 4 C s
185 -6.905708 7 C px 184 6.194315 7 C s
10 -5.703218 1 C s 215 5.541715 8 C py
43 5.170114 2 O s 68 -5.156265 3 C s
159 4.570968 6 C s 69 4.461950 3 C px
Vector 180 Occ=0.000000D+00 E= 1.404651D+00
MO Center= -4.9D-01, 4.6D-01, -2.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.177609 1 C s 72 6.966063 3 C s
242 -4.412004 9 O s 217 -3.679855 8 C s
130 -3.236098 5 C s 215 -3.095241 8 C py
43 -3.019385 2 O s 101 2.997097 4 C s
185 2.828082 7 C px 188 -2.690956 7 C s
Vector 181 Occ=0.000000D+00 E= 1.413716D+00
MO Center= -4.3D-01, 4.7D-01, -1.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.684322 4 C s 10 -6.678178 1 C s
14 -6.094513 1 C s 72 5.436347 3 C s
98 -5.111698 4 C px 242 5.014337 9 O s
126 4.900846 5 C s 215 4.742219 8 C py
68 -4.173627 3 C s 159 -4.052670 6 C s
Vector 182 Occ=0.000000D+00 E= 1.423933D+00
MO Center= -4.8D-01, 5.1D-01, -1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.225382 3 C s 155 -13.002004 6 C s
159 9.486485 6 C s 217 -8.284399 8 C s
97 -7.390777 4 C s 184 7.362113 7 C s
69 6.757360 3 C px 72 6.478117 3 C s
98 4.734548 4 C px 14 -4.509456 1 C s
Vector 183 Occ=0.000000D+00 E= 1.448349D+00
MO Center= -6.9D-01, 7.2D-01, -3.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.958143 3 C s 213 -9.325223 8 C s
184 7.658002 7 C s 217 6.206187 8 C s
155 -4.829156 6 C s 274 -4.258386 10 S s
72 -4.148540 3 C s 188 3.976546 7 C s
186 3.712482 7 C py 214 -3.614606 8 C px
Vector 184 Occ=0.000000D+00 E= 1.460591D+00
MO Center= -5.5D-01, 3.3D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.162076 3 C s 98 5.845178 4 C px
10 5.134163 1 C s 128 -4.709146 5 C py
39 -4.351543 2 O s 100 3.800935 4 C pz
126 -3.758141 5 C s 14 3.524389 1 C s
43 -3.332703 2 O s 155 -3.214302 6 C s
Vector 185 Occ=0.000000D+00 E= 1.465234D+00
MO Center= 6.0D-01, -5.9D-01, 7.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.956727 5 C s 184 8.826549 7 C s
155 -6.690963 6 C s 274 -5.230692 10 S s
72 4.702051 3 C s 98 -4.148812 4 C px
161 -3.570102 6 C py 101 3.445767 4 C s
186 3.228912 7 C py 127 -3.125658 5 C px
Vector 186 Occ=0.000000D+00 E= 1.473878D+00
MO Center= 4.0D-01, 4.8D-01, 2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.897402 6 C s 217 9.102285 8 C s
184 -8.962446 7 C s 72 -8.650517 3 C s
213 -7.266246 8 C s 10 -7.075887 1 C s
97 7.009202 4 C s 159 -6.242176 6 C s
98 -6.051087 4 C px 128 5.174904 5 C py
Vector 187 Occ=0.000000D+00 E= 1.481446D+00
MO Center= -8.8D-01, 8.1D-01, -3.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.334251 3 C s 126 19.310978 5 C s
97 -15.252266 4 C s 155 -14.490176 6 C s
184 12.899986 7 C s 213 -10.477433 8 C s
214 -9.579148 8 C px 242 -9.576185 9 O s
70 -8.558242 3 C py 215 -8.123815 8 C py
Vector 188 Occ=0.000000D+00 E= 1.492736D+00
MO Center= -8.1D-01, 5.6D-01, -5.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.624096 4 C s 217 7.469814 8 C s
72 -6.630079 3 C s 213 -6.243926 8 C s
39 5.824681 2 O s 68 -5.753976 3 C s
70 -5.465324 3 C py 184 5.144468 7 C s
188 4.848129 7 C s 155 -3.851736 6 C s
Vector 189 Occ=0.000000D+00 E= 1.501598D+00
MO Center= -5.5D-01, 3.3D-01, -3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.142791 6 C s 184 -14.670026 7 C s
68 -12.368595 3 C s 126 -11.118459 5 C s
70 8.798831 3 C py 213 8.821645 8 C s
214 7.739456 8 C px 186 -6.401195 7 C py
242 5.728388 9 O s 216 5.431074 8 C pz
Vector 190 Occ=0.000000D+00 E= 1.510346D+00
MO Center= 5.9D-01, -4.3D-01, 3.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.781653 7 C s 68 9.527179 3 C s
155 -9.546965 6 C s 126 6.595497 5 C s
97 -5.960860 4 C s 274 5.841367 10 S s
156 4.892475 6 C px 185 4.018639 7 C px
72 -3.750439 3 C s 159 -3.526152 6 C s
Vector 191 Occ=0.000000D+00 E= 1.518695D+00
MO Center= -1.7D-01, 1.7D-01, 8.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.764905 4 C s 126 -7.258219 5 C s
213 -7.194091 8 C s 72 -6.280190 3 C s
217 4.740508 8 C s 155 4.679795 6 C s
99 -4.007353 4 C py 127 3.892130 5 C px
185 -3.353774 7 C px 128 -3.016248 5 C py
Vector 192 Occ=0.000000D+00 E= 1.531474D+00
MO Center= -3.5D-01, 1.0D+00, -1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.262547 7 C s 155 -10.491078 6 C s
72 -9.750976 3 C s 97 8.612317 4 C s
101 -7.149767 4 C s 132 6.376008 5 C py
213 -5.746263 8 C s 130 5.519849 5 C s
14 -5.429291 1 C s 159 4.929001 6 C s
Vector 193 Occ=0.000000D+00 E= 1.533950D+00
MO Center= -7.1D-03, 5.5D-01, -5.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.979027 4 C s 213 -11.251434 8 C s
126 -8.722122 5 C s 155 7.371694 6 C s
99 -5.907657 4 C py 127 5.866969 5 C px
128 -4.625674 5 C py 39 -4.064262 2 O s
156 -3.989436 6 C px 129 3.529655 5 C pz
Vector 194 Occ=0.000000D+00 E= 1.558435D+00
MO Center= 2.4D-01, 6.5D-01, 1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.762679 5 C s 155 -16.752867 6 C s
217 -13.131683 8 C s 72 11.224250 3 C s
159 10.596802 6 C s 68 -9.196670 3 C s
74 -7.197294 3 C py 188 -6.638847 7 C s
157 -6.496987 6 C py 128 -5.079361 5 C py
Vector 195 Occ=0.000000D+00 E= 1.576190D+00
MO Center= -7.6D-01, 1.7D-01, -3.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.280253 3 C s 97 -15.917089 4 C s
72 -11.218211 3 C s 126 11.235409 5 C s
217 10.655032 8 C s 157 -9.327525 6 C py
214 -8.744314 8 C px 69 8.020830 3 C px
128 -7.369235 5 C py 213 -6.981649 8 C s
Vector 196 Occ=0.000000D+00 E= 1.581673D+00
MO Center= -2.2D+00, 1.4D+00, -1.3D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.368032 3 C s 217 7.182032 8 C s
97 -6.885746 4 C s 159 -6.490726 6 C s
72 -5.102206 3 C s 188 3.725869 7 C s
126 3.649790 5 C s 320 -3.618248 13 H s
74 3.402771 3 C py 157 -3.115741 6 C py
Vector 197 Occ=0.000000D+00 E= 1.599226D+00
MO Center= -1.6D+00, 1.4D+00, -8.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.043704 6 C s 217 -8.572908 8 C s
74 -6.916417 3 C py 126 6.287008 5 C s
97 -6.020257 4 C s 102 -5.726329 4 C px
98 5.351628 4 C px 128 -5.353729 5 C py
101 -5.125500 4 C s 132 5.129683 5 C py
Vector 198 Occ=0.000000D+00 E= 1.606132D+00
MO Center= 9.9D-02, 5.8D-01, 8.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.603690 3 C s 126 -8.390867 5 C s
217 6.354440 8 C s 159 -5.582130 6 C s
14 -5.204487 1 C s 215 -4.673080 8 C py
184 -4.344399 7 C s 155 4.287080 6 C s
131 -4.039671 5 C px 132 -3.927956 5 C py
Vector 199 Occ=0.000000D+00 E= 1.621363D+00
MO Center= -6.3D-01, 9.9D-01, -3.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 15.430662 3 C py 213 11.637302 8 C s
39 -10.800142 2 O s 215 8.836671 8 C py
72 -8.063258 3 C s 217 7.925774 8 C s
98 7.576660 4 C px 128 -6.794009 5 C py
10 6.455596 1 C s 43 -6.452994 2 O s
Vector 200 Occ=0.000000D+00 E= 1.640517D+00
MO Center= -7.1D-01, 5.6D-01, -4.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.632713 1 C s 126 -11.002396 5 C s
155 8.833840 6 C s 242 -7.335501 9 O s
214 -6.549852 8 C px 69 6.156368 3 C px
39 6.044027 2 O s 184 -5.680884 7 C s
216 -4.421366 8 C pz 71 4.292237 3 C pz
Vector 201 Occ=0.000000D+00 E= 1.652282D+00
MO Center= -6.5D-01, 7.3D-01, -3.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.177132 1 C s 184 -12.325224 7 C s
159 -11.312043 6 C s 213 7.198602 8 C s
43 -6.990039 2 O s 217 6.342379 8 C s
242 5.887492 9 O s 101 5.806541 4 C s
103 -5.721464 4 C py 161 -5.602826 6 C py
Vector 202 Occ=0.000000D+00 E= 1.666299D+00
MO Center= 4.4D-01, 8.8D-02, 4.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.578316 6 C s 102 -3.653281 4 C px
132 3.278362 5 C py 214 3.187133 8 C px
213 3.014043 8 C s 101 -2.713061 4 C s
186 -2.544674 7 C py 267 -2.464565 10 S s
74 -2.446694 3 C py 162 2.275070 6 C pz
Vector 203 Occ=0.000000D+00 E= 1.685097D+00
MO Center= -3.5D-02, -2.4D-01, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.247393 1 C s 184 12.258398 7 C s
213 -9.400060 8 C s 159 8.553340 6 C s
267 -7.122486 10 S s 14 7.032101 1 C s
68 5.734526 3 C s 74 -4.710371 3 C py
72 -4.579587 3 C s 160 4.588913 6 C px
Vector 204 Occ=0.000000D+00 E= 1.691198D+00
MO Center= -2.2D-02, -5.0D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.786041 8 C s 155 17.687824 6 C s
184 -16.429122 7 C s 68 -10.925251 3 C s
97 8.183162 4 C s 217 7.928955 8 C s
267 -7.351926 10 S s 126 -7.150706 5 C s
159 -6.541544 6 C s 161 -5.818873 6 C py
Vector 205 Occ=0.000000D+00 E= 1.700317D+00
MO Center= -5.3D-01, 3.2D-01, -2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.896378 3 C s 97 -6.784248 4 C s
184 6.648527 7 C s 126 6.515484 5 C s
155 -5.970826 6 C s 213 -4.496446 8 C s
72 4.116515 3 C s 10 3.995211 1 C s
43 -3.413359 2 O s 157 -2.830432 6 C py
Vector 206 Occ=0.000000D+00 E= 1.714035D+00
MO Center= -1.4D-01, 1.3D-01, -9.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.814623 4 C s 213 23.751991 8 C s
184 -15.388515 7 C s 126 -15.185487 5 C s
68 -13.193930 3 C s 155 12.527823 6 C s
10 10.756301 1 C s 274 9.660756 10 S s
161 9.422416 6 C py 214 9.243390 8 C px
Vector 207 Occ=0.000000D+00 E= 1.727208D+00
MO Center= -2.2D-01, 7.9D-01, -1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.985997 7 C s 10 10.052676 1 C s
159 -5.748826 6 C s 68 -5.607208 3 C s
6 -4.766873 1 C s 126 -4.686128 5 C s
155 -4.521118 6 C s 215 4.227430 8 C py
213 -4.002753 8 C s 102 3.532199 4 C px
Vector 208 Occ=0.000000D+00 E= 1.732940D+00
MO Center= -7.8D-01, 9.9D-01, -4.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 27.828996 3 C s 213 -22.073666 8 C s
97 -21.604844 4 C s 184 19.911842 7 C s
126 18.306964 5 C s 10 15.242144 1 C s
155 -14.860458 6 C s 72 13.093629 3 C s
217 -11.136916 8 C s 69 8.904885 3 C px
Vector 209 Occ=0.000000D+00 E= 1.790897D+00
MO Center= 1.3D-02, 2.9D-03, 1.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.282561 7 C s 217 -12.536162 8 C s
155 -12.057837 6 C s 97 -11.239745 4 C s
72 10.930629 3 C s 126 10.415329 5 C s
213 -9.922845 8 C s 159 9.433016 6 C s
68 9.111264 3 C s 215 6.185750 8 C py
Vector 210 Occ=0.000000D+00 E= 1.799139D+00
MO Center= -1.9D+00, 1.6D+00, -1.1D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.499247 1 C s 6 -11.017077 1 C s
97 -10.672796 4 C s 27 -7.366695 1 C dyy
69 6.823346 3 C px 43 -6.557301 2 O s
29 -6.307493 1 C dzz 68 5.840238 3 C s
98 5.385703 4 C px 24 -5.347984 1 C dxx
Vector 211 Occ=0.000000D+00 E= 1.844045D+00
MO Center= -1.1D+00, 5.8D-01, -6.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.743236 3 C s 213 -15.197385 8 C s
70 -9.342101 3 C py 97 -9.136544 4 C s
72 8.896445 3 C s 155 -8.824707 6 C s
215 -8.665818 8 C py 126 8.309337 5 C s
184 8.189378 7 C s 242 -7.543925 9 O s
Vector 212 Occ=0.000000D+00 E= 1.859849D+00
MO Center= 7.5D-01, -4.3D-01, 4.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.521401 3 C s 126 3.998836 5 C s
213 -3.818491 8 C s 217 -3.794713 8 C s
186 3.482945 7 C py 190 3.222330 7 C py
350 3.014539 16 H s 131 2.918443 5 C px
351 2.812555 16 H s 188 -2.542654 7 C s
Vector 213 Occ=0.000000D+00 E= 1.902053D+00
MO Center= 1.3D+00, -1.2D+00, 7.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.168449 3 C s 217 -9.263823 8 C s
188 -5.353942 7 C s 160 -4.167365 6 C px
213 -4.042142 8 C s 159 3.417328 6 C s
219 -3.285496 8 C py 128 3.200717 5 C py
215 -3.199507 8 C py 130 -3.157803 5 C s
Vector 214 Occ=0.000000D+00 E= 1.941006D+00
MO Center= 6.0D-01, -1.3D+00, 3.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.217855 7 C s 155 -7.135126 6 C s
97 -5.974350 4 C s 68 5.343062 3 C s
213 -5.303122 8 C s 156 4.779118 6 C px
185 4.435969 7 C px 126 3.821269 5 C s
214 -3.774781 8 C px 242 -3.512019 9 O s
Vector 215 Occ=0.000000D+00 E= 1.964497D+00
MO Center= 5.2D-01, -1.0D+00, 2.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 3.340181 10 S s 97 -2.860299 4 C s
217 -2.591448 8 C s 159 2.307417 6 C s
160 -2.253063 6 C px 161 2.192728 6 C py
200 -2.008008 7 C dxz 68 1.810592 3 C s
281 -1.757653 10 S px 184 1.478524 7 C s
Vector 216 Occ=0.000000D+00 E= 1.983841D+00
MO Center= -1.1D+00, 1.0D-01, -7.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.128143 10 S s 10 -1.739310 1 C s
97 -1.591864 4 C s 231 -1.531048 8 C dyz
14 -1.503694 1 C s 68 1.437917 3 C s
39 1.247210 2 O s 198 -1.231606 7 C dxx
213 -1.189595 8 C s 70 -1.178439 3 C py
Vector 217 Occ=0.000000D+00 E= 2.038177D+00
MO Center= 9.6D-01, -8.2D-01, 6.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.140161 8 C s 184 -6.435513 7 C s
70 5.449403 3 C py 126 5.284392 5 C s
157 -5.110641 6 C py 215 4.605061 8 C py
217 4.364649 8 C s 72 -4.231711 3 C s
185 -4.227389 7 C px 128 -3.877305 5 C py
Vector 218 Occ=0.000000D+00 E= 2.068834D+00
MO Center= 4.5D-01, -2.1D-01, 2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.994229 6 C s 274 -4.383473 10 S s
155 4.241445 6 C s 184 -4.135820 7 C s
217 -3.929734 8 C s 72 3.796492 3 C s
126 -3.473511 5 C s 157 3.071864 6 C py
340 2.727560 15 H s 97 2.679060 4 C s
Vector 219 Occ=0.000000D+00 E= 2.077052D+00
MO Center= -7.1D-02, 1.1D-01, -1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.718272 7 C s 159 -5.175512 6 C s
155 -4.353400 6 C s 274 3.885542 10 S s
68 3.819360 3 C s 213 -3.732220 8 C s
340 -2.751100 15 H s 156 2.520780 6 C px
186 2.445671 7 C py 201 2.298628 7 C dyy
Vector 220 Occ=0.000000D+00 E= 2.095639D+00
MO Center= 5.4D-01, 1.7D-01, 3.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.212728 6 C s 170 6.181958 6 C dxy
217 -5.348032 8 C s 184 -5.016686 7 C s
72 4.696908 3 C s 126 -4.042388 5 C s
173 3.918542 6 C dyz 159 3.890083 6 C s
141 3.781943 5 C dxy 70 3.509465 3 C py
Vector 221 Occ=0.000000D+00 E= 2.126670D+00
MO Center= 1.9D-02, 9.5D-03, -1.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.081873 6 C dxy 213 -5.304240 8 C s
340 -4.845420 15 H s 70 -4.624864 3 C py
141 3.786263 5 C dxy 173 3.629019 6 C dyz
350 -3.645312 16 H s 199 3.490775 7 C dxy
217 -3.390263 8 C s 155 3.353156 6 C s
Vector 222 Occ=0.000000D+00 E= 2.140110D+00
MO Center= 7.6D-01, 9.6D-01, 5.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -12.338552 5 C s 97 11.413334 4 C s
68 -7.773778 3 C s 155 6.177427 6 C s
99 -5.482713 4 C py 143 -5.010498 5 C dyy
127 4.669224 5 C px 113 4.535329 4 C dxz
213 4.379252 8 C s 184 -4.010000 7 C s
Vector 223 Occ=0.000000D+00 E= 2.193722D+00
MO Center= -1.4D+00, 1.3D+00, -8.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.884713 4 C s 126 -1.741925 5 C s
26 -1.375808 1 C dxz 217 -1.271785 8 C s
113 1.160868 4 C dxz 68 -1.135916 3 C s
170 1.066225 6 C dxy 24 0.989128 1 C dxx
72 0.952512 3 C s 55 -0.932124 2 O dxz
Vector 224 Occ=0.000000D+00 E= 2.253574D+00
MO Center= -6.5D-01, 3.5D-01, -4.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.074253 3 C s 97 8.963913 4 C s
184 -8.913107 7 C s 217 -8.691351 8 C s
126 -8.047539 5 C s 155 7.505243 6 C s
214 6.029374 8 C px 188 -5.684472 7 C s
70 5.161411 3 C py 43 -5.022850 2 O s
Vector 225 Occ=0.000000D+00 E= 2.299407D+00
MO Center= 1.6D+00, -1.2D+00, 8.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -5.321169 15 H s 122 5.273190 5 C s
140 4.686733 5 C dxx 142 4.570362 5 C dxz
172 -4.106582 6 C dyy 159 3.955924 6 C s
114 -3.930217 4 C dyy 93 -3.505827 4 C s
169 -3.323855 6 C dxx 155 3.168443 6 C s
Vector 226 Occ=0.000000D+00 E= 2.353077D+00
MO Center= 8.7D-01, -6.1D-01, 4.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.098287 15 H s 114 3.534619 4 C dyy
140 -3.237654 5 C dxx 330 -3.129103 14 H s
142 -3.079562 5 C dxz 126 2.918287 5 C s
122 -2.873677 5 C s 39 -2.774235 2 O s
97 -2.489833 4 C s 10 2.248262 1 C s
Vector 227 Occ=0.000000D+00 E= 2.375190D+00
MO Center= 6.4D-01, -5.8D-01, 3.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.352133 3 C s 39 4.190664 2 O s
217 -3.680276 8 C s 201 -3.576800 7 C dyy
350 3.102956 16 H s 180 -3.062137 7 C s
227 2.680124 8 C dxx 188 -2.267004 7 C s
155 -2.097660 6 C s 229 2.085935 8 C dxz
Vector 228 Occ=0.000000D+00 E= 2.386167D+00
MO Center= -1.2D+00, 4.1D-01, -7.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.346938 3 C s 39 2.812870 2 O s
86 2.302552 3 C dyz 229 2.175354 8 C dxz
217 -2.122285 8 C s 330 -1.679474 14 H s
114 1.657416 4 C dyy 232 1.652064 8 C dzz
188 -1.554272 7 C s 231 1.443496 8 C dyz
Vector 229 Occ=0.000000D+00 E= 2.390675D+00
MO Center= 2.0D+00, -1.6D+00, 1.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.711569 6 C s 97 -2.476422 4 C s
10 -2.446189 1 C s 39 2.425949 2 O s
126 2.378385 5 C s 213 -2.186384 8 C s
128 2.054163 5 C py 155 2.032208 6 C s
72 -1.996494 3 C s 132 1.874877 5 C py
Vector 230 Occ=0.000000D+00 E= 2.399291D+00
MO Center= -1.3D-01, 5.0D-01, -8.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 6.396717 4 C dyy 330 -6.350760 14 H s
72 5.661659 3 C s 340 4.444309 15 H s
93 3.922991 4 C s 142 -3.430022 5 C dxz
140 -3.045630 5 C dxx 101 2.855729 4 C s
213 2.781373 8 C s 83 2.732865 3 C dxy
Vector 231 Occ=0.000000D+00 E= 2.466433D+00
MO Center= 2.1D+00, -1.9D+00, 1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.392845 7 C s 213 -5.566359 8 C s
156 4.429235 6 C px 159 -3.987823 6 C s
158 3.354937 6 C pz 217 3.348221 8 C s
70 -3.186126 3 C py 155 -2.923780 6 C s
128 2.873764 5 C py 72 -2.693484 3 C s
Vector 232 Occ=0.000000D+00 E= 2.511574D+00
MO Center= 2.1D+00, -1.9D+00, 1.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.877924 5 C s 184 -4.220211 7 C s
213 2.673125 8 C s 97 -2.545028 4 C s
157 -2.068114 6 C py 293 -1.623316 10 S dxx
122 -1.576986 5 C s 214 1.462125 8 C px
281 1.417698 10 S px 340 1.391780 15 H s
Vector 233 Occ=0.000000D+00 E= 2.532466D+00
MO Center= -2.3D-01, 5.0D-01, -1.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.722984 2 O s 159 5.180261 6 C s
230 3.261912 8 C dyy 85 -3.139321 3 C dyy
350 -3.154814 16 H s 201 2.957658 7 C dyy
122 -2.853597 5 C s 93 2.791808 4 C s
103 2.757911 4 C py 83 -2.595773 3 C dxy
Vector 234 Occ=0.000000D+00 E= 2.584938D+00
MO Center= -6.2D-01, 2.2D-02, -3.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.553854 3 C dxy 39 4.471669 2 O s
159 3.437716 6 C s 86 2.936785 3 C dyz
157 -2.878539 6 C py 217 -2.870305 8 C s
229 2.846041 8 C dxz 230 -2.754122 8 C dyy
201 -2.696314 7 C dyy 200 2.586426 7 C dxz
Vector 235 Occ=0.000000D+00 E= 2.688019D+00
MO Center= -2.3D-01, 3.6D-01, -1.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.963785 2 O s 70 -3.224117 3 C py
72 2.971989 3 C s 41 -2.885914 2 O py
155 2.856315 6 C s 64 -2.784286 3 C s
350 -2.761345 16 H s 242 -2.623273 9 O s
82 -2.480035 3 C dxx 84 -2.366125 3 C dxz
Vector 236 Occ=0.000000D+00 E= 2.727294D+00
MO Center= -1.0D+00, 6.6D-01, -6.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.249163 6 C s 97 5.214290 4 C s
126 -4.562381 5 C s 83 -4.376561 3 C dxy
330 4.239345 14 H s 184 -4.123602 7 C s
68 -3.789112 3 C s 114 -3.777127 4 C dyy
340 -3.751877 15 H s 213 3.452751 8 C s
Vector 237 Occ=0.000000D+00 E= 2.743843D+00
MO Center= -1.5D+00, 1.3D+00, -8.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.931975 3 C s 97 -5.535642 4 C s
68 4.870495 3 C s 330 -4.494946 14 H s
83 4.443504 3 C dxy 114 4.354411 4 C dyy
213 -4.104182 8 C s 184 4.042675 7 C s
340 3.750710 15 H s 155 -3.648515 6 C s
Vector 238 Occ=0.000000D+00 E= 2.792708D+00
MO Center= 5.2D-01, -6.4D-01, 5.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.517918 10 S s 267 2.366150 10 S s
161 2.219949 6 C py 160 -2.061025 6 C px
126 1.962090 5 C s 360 -1.754144 17 H s
184 -1.554394 7 C s 242 1.539895 9 O s
73 -1.381726 3 C px 155 -1.359250 6 C s
Vector 239 Occ=0.000000D+00 E= 2.807807D+00
MO Center= 5.9D-01, -1.2D+00, 7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.609368 3 C s 126 -3.505560 5 C s
360 2.802527 17 H s 267 -2.649217 10 S s
184 2.552026 7 C s 157 2.350099 6 C py
217 -2.358560 8 C s 156 2.227624 6 C px
97 2.146402 4 C s 242 -1.936440 9 O s
Vector 240 Occ=0.000000D+00 E= 2.823222D+00
MO Center= -9.3D-01, -6.4D-01, -4.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.751494 9 O s 214 4.099173 8 C px
274 -3.592023 10 S s 217 3.137692 8 C s
330 -2.902242 14 H s 114 2.722993 4 C dyy
83 2.684518 3 C dxy 161 -2.635248 6 C py
160 2.545138 6 C px 228 2.549400 8 C dxy
Vector 241 Occ=0.000000D+00 E= 2.846963D+00
MO Center= -1.5D+00, 8.4D-03, -9.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.390631 9 O s 68 -7.607890 3 C s
214 5.934271 8 C px 228 -5.954638 8 C dxy
83 -5.410991 3 C dxy 184 -4.647912 7 C s
243 4.625928 9 O px 39 -4.441541 2 O s
159 -4.281536 6 C s 97 4.132031 4 C s
Vector 242 Occ=0.000000D+00 E= 2.987275D+00
MO Center= 8.0D-01, 3.8D-01, 5.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.551005 10 S s 14 -1.213950 1 C s
360 -1.210753 17 H s 157 -1.153692 6 C py
156 -1.127045 6 C px 161 1.117669 6 C py
96 1.043037 4 C pz 154 -0.978565 6 C pz
162 -0.956922 6 C pz 185 -0.905617 7 C px
Vector 243 Occ=0.000000D+00 E= 3.009488D+00
MO Center= 8.4D-01, 2.0D-01, 5.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.311909 10 S s 125 1.230345 5 C pz
155 1.085872 6 C s 340 -0.995334 15 H s
126 -0.968310 5 C s 121 -0.829222 5 C pz
170 0.792266 6 C dxy 183 -0.733758 7 C pz
97 0.675663 4 C s 123 -0.659366 5 C px
Vector 244 Occ=0.000000D+00 E= 3.021793D+00
MO Center= -1.6D+00, 2.0D+00, -9.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.772824 3 C s 300 -5.207638 11 H s
217 -5.092478 8 C s 188 -3.250467 7 C s
12 3.129589 1 C py 274 3.100584 10 S s
6 2.889748 1 C s 69 -2.868456 3 C px
97 2.637481 4 C s 10 -2.505668 1 C s
Vector 245 Occ=0.000000D+00 E= 3.040494D+00
MO Center= -4.2D-01, 1.9D-01, -2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.696020 3 C s 68 1.235760 3 C s
67 1.092806 3 C pz 300 -1.031362 11 H s
183 -0.927452 7 C pz 217 -0.884857 8 C s
160 -0.819635 6 C px 14 -0.807785 1 C s
340 -0.776801 15 H s 73 -0.753575 3 C px
Vector 246 Occ=0.000000D+00 E= 3.063289D+00
MO Center= -4.8D-01, -1.3D-02, -2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.251372 8 C pz 213 1.216752 8 C s
274 -1.211931 10 S s 72 1.195836 3 C s
330 1.166960 14 H s 340 1.168822 15 H s
99 -1.153946 4 C py 97 1.107641 4 C s
70 1.022848 3 C py 216 0.983718 8 C pz
Vector 247 Occ=0.000000D+00 E= 3.073934D+00
MO Center= -4.1D-01, 1.6D+00, -1.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 4.623511 14 H s 97 4.317515 4 C s
72 4.030585 3 C s 43 -3.710800 2 O s
70 3.639544 3 C py 99 -3.603515 4 C py
300 -3.402960 11 H s 39 -2.945899 2 O s
69 -2.937395 3 C px 213 2.826098 8 C s
Vector 248 Occ=0.000000D+00 E= 3.159451D+00
MO Center= -1.9D-01, 2.3D-01, -8.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.219227 8 C s 72 5.023523 3 C s
184 4.984949 7 C s 159 4.492270 6 C s
186 2.763397 7 C py 68 2.721611 3 C s
350 2.685398 16 H s 340 -2.518778 15 H s
213 -2.485380 8 C s 242 -2.495024 9 O s
Vector 249 Occ=0.000000D+00 E= 3.178216D+00
MO Center= 8.8D-02, -1.2D-01, 4.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.150370 7 C s 186 5.034659 7 C py
213 -4.991295 8 C s 68 4.354151 3 C s
214 -4.122257 8 C px 155 -3.938879 6 C s
39 3.766786 2 O s 350 3.764984 16 H s
72 2.754045 3 C s 216 -2.736705 8 C pz
Vector 250 Occ=0.000000D+00 E= 3.219499D+00
MO Center= -1.1D+00, 1.0D+00, -6.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.586073 3 C s 97 -5.978621 4 C s
39 4.236794 2 O s 10 4.118187 1 C s
99 4.101935 4 C py 217 -3.793916 8 C s
72 3.523167 3 C s 159 3.211897 6 C s
126 3.118430 5 C s 69 2.904289 3 C px
Vector 251 Occ=0.000000D+00 E= 3.238902D+00
MO Center= -5.6D-01, 7.6D-01, -2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.777212 3 C s 72 4.551988 3 C s
39 4.422884 2 O s 97 -4.060121 4 C s
217 -3.620657 8 C s 43 -3.035936 2 O s
10 2.393744 1 C s 99 2.295183 4 C py
126 2.294665 5 C s 188 -2.193863 7 C s
Vector 252 Occ=0.000000D+00 E= 3.282353D+00
MO Center= -6.5D-01, 6.6D-01, -4.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.618435 2 O s 320 2.933946 13 H s
10 -2.742411 1 C s 184 2.452140 7 C s
72 -2.010646 3 C s 14 1.357458 1 C s
213 -1.357267 8 C s 155 -1.298530 6 C s
310 1.241837 12 H s 6 -1.230208 1 C s
Vector 253 Occ=0.000000D+00 E= 3.287992D+00
MO Center= -6.9D-01, 6.4D-01, -3.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.165538 2 O s 10 -3.723841 1 C s
310 3.243814 12 H s 72 -2.748945 3 C s
320 2.705312 13 H s 242 2.315272 9 O s
246 -1.528555 9 O s 6 -1.503187 1 C s
14 1.500423 1 C s 101 -1.394464 4 C s
Vector 254 Occ=0.000000D+00 E= 3.292981D+00
MO Center= -9.1D-02, 4.6D-01, 1.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.009713 9 O s 184 -1.787879 7 C s
213 1.518933 8 C s 217 1.466406 8 C s
72 -1.421880 3 C s 97 1.353622 4 C s
155 1.267134 6 C s 126 -1.244902 5 C s
310 1.029870 12 H s 214 0.990748 8 C px
Vector 255 Occ=0.000000D+00 E= 3.304759D+00
MO Center= -1.9D+00, 1.4D+00, -1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.505140 7 C s 213 -3.805062 8 C s
126 3.257712 5 C s 155 -3.038065 6 C s
242 -3.023639 9 O s 97 -2.882995 4 C s
72 2.438372 3 C s 186 2.247613 7 C py
214 -1.763958 8 C px 217 -1.602961 8 C s
Vector 256 Occ=0.000000D+00 E= 3.311193D+00
MO Center= -1.4D+00, 1.1D+00, -6.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.486664 7 C s 242 -3.553858 9 O s
213 -3.406891 8 C s 126 3.216462 5 C s
155 -2.844103 6 C s 97 -2.572124 4 C s
72 2.176019 3 C s 186 2.127370 7 C py
274 -2.014837 10 S s 214 -1.809551 8 C px
Vector 257 Occ=0.000000D+00 E= 3.367690D+00
MO Center= -1.4D-01, 2.5D-01, -5.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.793313 5 C s 97 -6.740030 4 C s
184 4.562309 7 C s 68 4.308263 3 C s
99 3.737608 4 C py 72 3.119451 3 C s
127 -3.066662 5 C px 330 -2.662062 14 H s
122 -2.588408 5 C s 93 2.365595 4 C s
Vector 258 Occ=0.000000D+00 E= 3.417528D+00
MO Center= -9.6D-01, 4.8D-01, -5.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.278547 9 O s 213 2.769650 8 C s
155 -2.531135 6 C s 310 -2.441159 12 H s
320 -2.422148 13 H s 340 2.168853 15 H s
39 -1.956373 2 O s 6 1.906891 1 C s
14 -1.786916 1 C s 97 -1.735609 4 C s
Vector 259 Occ=0.000000D+00 E= 3.446650D+00
MO Center= -4.8D-01, 6.2D-01, -2.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.544376 8 C s 126 -2.120774 5 C s
242 1.747135 9 O s 159 -1.637286 6 C s
184 -1.612327 7 C s 155 1.400260 6 C s
274 1.240724 10 S s 186 -1.006985 7 C py
320 -0.917931 13 H s 216 0.878555 8 C pz
Vector 260 Occ=0.000000D+00 E= 3.458420D+00
MO Center= -2.8D-02, 3.3D-01, 2.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.227972 9 O s 155 4.777243 6 C s
184 -3.954023 7 C s 213 3.392751 8 C s
186 -3.081682 7 C py 214 2.119196 8 C px
39 1.953302 2 O s 68 -1.749045 3 C s
157 1.705863 6 C py 97 -1.567969 4 C s
Vector 261 Occ=0.000000D+00 E= 3.473952D+00
MO Center= 3.6D-01, 2.9D-01, 2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.577244 6 C s 217 -4.449739 8 C s
72 4.123353 3 C s 155 -4.125084 6 C s
126 3.871927 5 C s 213 -2.979554 8 C s
74 -2.641733 3 C py 68 2.411308 3 C s
330 -2.244694 14 H s 188 -2.205672 7 C s
Vector 262 Occ=0.000000D+00 E= 3.485897D+00
MO Center= -1.8D-01, 6.4D-01, -7.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.965293 3 C s 217 -6.746646 8 C s
97 -5.855159 4 C s 159 5.463214 6 C s
155 -3.462268 6 C s 188 -3.362978 7 C s
74 -3.292922 3 C py 340 2.496760 15 H s
184 1.970023 7 C s 93 1.846911 4 C s
Vector 263 Occ=0.000000D+00 E= 3.491992D+00
MO Center= 7.5D-03, -1.7D-01, 1.9D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.325722 6 C s 242 2.063122 9 O s
68 -1.394184 3 C s 217 1.389448 8 C s
72 -1.346667 3 C s 196 -0.982810 7 C dyz
185 -0.952834 7 C px 213 -0.948359 8 C s
39 0.858291 2 O s 202 0.845400 7 C dyz
Vector 264 Occ=0.000000D+00 E= 3.499254D+00
MO Center= -2.9D-01, 5.1D-02, -1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.211080 6 C s 68 -7.416245 3 C s
242 6.211513 9 O s 97 5.053527 4 C s
184 -3.454183 7 C s 10 -2.659906 1 C s
69 -2.336935 3 C px 98 -2.233544 4 C px
127 2.214810 5 C px 217 2.114260 8 C s
Vector 265 Occ=0.000000D+00 E= 3.519677D+00
MO Center= -3.4D-01, 4.5D-01, -1.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.850651 4 C s 184 -3.630092 7 C s
242 3.479037 9 O s 213 2.799519 8 C s
10 -2.401998 1 C s 246 -1.866096 9 O s
69 -1.584992 3 C px 155 -1.307329 6 C s
171 -1.266164 6 C dxz 256 -1.200182 9 O dxx
Vector 266 Occ=0.000000D+00 E= 3.547827D+00
MO Center= 5.0D-02, 7.2D-01, 7.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.210135 4 C s 213 -2.846354 8 C s
159 2.469041 6 C s 350 2.423293 16 H s
39 -2.239512 2 O s 215 -2.181661 8 C py
217 -2.146939 8 C s 127 2.131121 5 C px
99 -2.108232 4 C py 341 -1.782050 15 H s
Vector 267 Occ=0.000000D+00 E= 3.552446D+00
MO Center= 3.1D-03, 2.4D-01, 2.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -1.848823 8 C s 184 1.823019 7 C s
242 -1.630845 9 O s 214 -1.363911 8 C px
186 0.925267 7 C py 159 0.875204 6 C s
156 0.791529 6 C px 70 -0.770058 3 C py
274 -0.705903 10 S s 69 0.678858 3 C px
Vector 268 Occ=0.000000D+00 E= 3.569146D+00
MO Center= -4.7D-01, 7.5D-01, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.717483 7 C s 97 4.348331 4 C s
213 3.578177 8 C s 155 3.487116 6 C s
68 -3.360532 3 C s 242 3.252274 9 O s
214 2.598622 8 C px 186 -2.261550 7 C py
126 -2.003934 5 C s 69 -1.655985 3 C px
Vector 269 Occ=0.000000D+00 E= 3.571655D+00
MO Center= -1.6D-01, 1.4D-01, -7.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.963170 7 C s 242 -6.603518 9 O s
213 -6.014909 8 C s 97 -5.765175 4 C s
214 -5.457784 8 C px 186 5.360319 7 C py
155 -5.106874 6 C s 68 3.658563 3 C s
216 -3.633651 8 C pz 159 -2.863418 6 C s
Vector 270 Occ=0.000000D+00 E= 3.579314D+00
MO Center= -2.3D-01, 2.9D-01, -1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.754712 4 C s 71 -0.981235 3 C pz
225 -0.902064 8 C dyz 72 0.896889 3 C s
80 0.879003 3 C dyz 231 0.868914 8 C dyz
98 -0.727851 4 C px 10 -0.711839 1 C s
184 -0.707472 7 C s 202 -0.644545 7 C dyz
Vector 271 Occ=0.000000D+00 E= 3.623287D+00
MO Center= 1.8D-01, 2.0D-02, 1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.464756 5 C s 97 -4.530667 4 C s
213 -3.723862 8 C s 39 3.588018 2 O s
155 -2.806842 6 C s 70 -2.406762 3 C py
214 -2.400902 8 C px 159 -2.169005 6 C s
242 -2.137027 9 O s 122 -1.932621 5 C s
Vector 272 Occ=0.000000D+00 E= 3.639845D+00
MO Center= -1.5D+00, 1.3D+00, -8.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.843244 8 C s 126 -8.145033 5 C s
39 -7.994466 2 O s 155 6.599038 6 C s
184 -6.467010 7 C s 68 -6.328229 3 C s
97 5.975959 4 C s 242 5.754708 9 O s
99 -4.535970 4 C py 70 4.329318 3 C py
Vector 273 Occ=0.000000D+00 E= 3.684415D+00
MO Center= -1.2D+00, 7.0D-01, -6.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.876958 8 C s 126 -4.944028 5 C s
39 4.334143 2 O s 155 4.021243 6 C s
68 -3.505185 3 C s 184 -3.108909 7 C s
159 2.834318 6 C s 350 -2.846289 16 H s
97 2.494314 4 C s 217 -2.418346 8 C s
Vector 274 Occ=0.000000D+00 E= 3.691349D+00
MO Center= -2.0D+00, 1.4D+00, -1.2D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.023225 8 C s 310 -3.378664 12 H s
9 2.549822 1 C pz 320 2.461049 13 H s
126 -2.258885 5 C s 70 2.114069 3 C py
155 1.885934 6 C s 28 -1.866437 1 C dyz
184 -1.863727 7 C s 13 1.818864 1 C pz
Vector 275 Occ=0.000000D+00 E= 3.699629D+00
MO Center= -1.8D-01, 1.4D-01, -8.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.258869 6 C s 70 -4.753633 3 C py
39 3.950347 2 O s 217 -3.590352 8 C s
74 -3.332511 3 C py 43 3.280689 2 O s
157 2.899322 6 C py 242 -2.638468 9 O s
102 -2.491773 4 C px 99 2.473976 4 C py
Vector 276 Occ=0.000000D+00 E= 3.711218D+00
MO Center= 2.5D-01, 2.0D-01, 1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.943227 6 C s 126 0.899734 5 C s
232 -0.842192 8 C dzz 213 0.836226 8 C s
115 -0.828578 4 C dyz 39 0.798589 2 O s
229 -0.794860 8 C dxz 310 0.784376 12 H s
129 -0.710451 5 C pz 202 0.699736 7 C dyz
Vector 277 Occ=0.000000D+00 E= 3.719264D+00
MO Center= 1.5D-01, 1.5D-01, 1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.208573 8 C dxy 155 -1.015467 6 C s
70 0.964970 3 C py 68 0.845683 3 C s
138 0.830811 5 C dyz 225 0.796653 8 C dyz
83 0.756510 3 C dxy 222 -0.727462 8 C dxy
231 -0.722607 8 C dyz 157 -0.706145 6 C py
Vector 278 Occ=0.000000D+00 E= 3.740852D+00
MO Center= 5.3D-02, 3.8D-01, 7.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.035100 4 C s 68 14.365210 3 C s
126 10.783024 5 C s 155 -9.400346 6 C s
184 7.493090 7 C s 99 5.603542 4 C py
213 -5.488553 8 C s 69 5.087830 3 C px
214 -4.564620 8 C px 127 -4.155071 5 C px
Vector 279 Occ=0.000000D+00 E= 3.762496D+00
MO Center= 2.2D-01, 1.0D-01, 1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.584503 3 C s 97 -4.675199 4 C s
213 -3.572206 8 C s 126 2.835379 5 C s
155 -2.554609 6 C s 184 2.487715 7 C s
186 1.992666 7 C py 10 1.574438 1 C s
242 -1.480098 9 O s 98 1.468272 4 C px
Vector 280 Occ=0.000000D+00 E= 3.767261D+00
MO Center= -1.1D-01, 3.2D-01, -3.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.870734 3 C s 155 3.635313 6 C s
184 -3.575928 7 C s 217 -2.782427 8 C s
68 2.747775 3 C s 10 2.217312 1 C s
160 -1.898044 6 C px 126 -1.863877 5 C s
330 -1.825717 14 H s 188 -1.790953 7 C s
Vector 281 Occ=0.000000D+00 E= 3.775643D+00
MO Center= -2.5D-02, 4.0D-01, 3.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.622388 6 C s 126 7.292178 5 C s
157 -2.906164 6 C py 72 -2.757755 3 C s
184 2.499160 7 C s 217 2.471355 8 C s
97 -2.401983 4 C s 159 -2.405359 6 C s
128 -2.320655 5 C py 127 -2.257692 5 C px
Vector 282 Occ=0.000000D+00 E= 3.783573D+00
MO Center= -3.4D-02, 3.5D-01, 4.8D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.974972 6 C s 126 11.505019 5 C s
97 -7.176560 4 C s 184 7.035821 7 C s
68 6.877938 3 C s 213 -5.563662 8 C s
157 -4.143118 6 C py 99 4.121463 4 C py
72 -3.978316 3 C s 186 3.853622 7 C py
Vector 283 Occ=0.000000D+00 E= 3.825548D+00
MO Center= -9.0D-02, 5.5D-01, -1.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.600224 8 C s 68 -5.372745 3 C s
184 -5.040774 7 C s 340 -4.243177 15 H s
217 -3.943371 8 C s 330 3.947153 14 H s
39 -3.599770 2 O s 155 3.266588 6 C s
10 2.894784 1 C s 70 2.863495 3 C py
Vector 284 Occ=0.000000D+00 E= 3.851182D+00
MO Center= -1.3D+00, 9.3D-01, -7.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.824285 2 O s 72 5.645922 3 C s
155 -5.347453 6 C s 68 5.254766 3 C s
126 5.211665 5 C s 184 5.205598 7 C s
213 -5.189742 8 C s 97 -4.583958 4 C s
70 -4.126119 3 C py 242 -4.058664 9 O s
Vector 285 Occ=0.000000D+00 E= 3.861055D+00
MO Center= -1.8D-01, 3.2D-01, -5.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.998383 3 C s 213 -6.001194 8 C s
155 -5.279012 6 C s 126 5.239002 5 C s
184 5.054838 7 C s 97 -4.380043 4 C s
72 3.804294 3 C s 39 3.319639 2 O s
214 -2.982689 8 C px 70 -2.786821 3 C py
Vector 286 Occ=0.000000D+00 E= 3.893964D+00
MO Center= 9.7D-02, -2.7D-01, 3.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.913500 8 C s 126 -5.605601 5 C s
68 -5.346139 3 C s 70 4.937533 3 C py
97 4.868472 4 C s 155 4.751848 6 C s
217 4.090110 8 C s 184 -4.037090 7 C s
274 -3.330893 10 S s 39 -3.277564 2 O s
Vector 287 Occ=0.000000D+00 E= 3.901657D+00
MO Center= 1.3D+00, -2.2D+00, 1.6D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.670157 8 C s 159 6.372239 6 C s
184 4.693663 7 C s 217 -4.660338 8 C s
68 4.318086 3 C s 97 -4.057957 4 C s
155 -3.435413 6 C s 126 3.255850 5 C s
101 -2.863890 4 C s 74 -2.379923 3 C py
Vector 288 Occ=0.000000D+00 E= 3.918110D+00
MO Center= 3.8D-01, -1.8D-01, 4.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -2.533460 10 S s 126 2.419991 5 C s
160 1.799568 6 C px 157 -1.726470 6 C py
159 1.650867 6 C s 274 -1.619182 10 S s
161 -1.574871 6 C py 266 -1.417985 10 S s
231 -1.278358 8 C dyz 144 1.117013 5 C dyz
Vector 289 Occ=0.000000D+00 E= 3.927646D+00
MO Center= 3.9D-01, -5.1D-01, 4.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.772662 10 S s 68 3.037199 3 C s
266 2.449769 10 S s 184 1.952900 7 C s
159 -1.790479 6 C s 213 -1.774103 8 C s
14 -1.556047 1 C s 160 -1.532031 6 C px
157 1.441799 6 C py 128 1.354696 5 C py
Vector 290 Occ=0.000000D+00 E= 3.954377D+00
MO Center= 5.5D-01, -3.6D-01, 4.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.950963 8 C s 184 -3.535938 7 C s
217 3.535071 8 C s 14 -2.671588 1 C s
155 2.669663 6 C s 122 2.563958 5 C s
143 2.495422 5 C dyy 98 -2.377984 4 C px
156 -2.288907 6 C px 274 -2.276890 10 S s
Vector 291 Occ=0.000000D+00 E= 3.967084D+00
MO Center= -2.6D+00, 1.8D+00, -1.5D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.289975 8 C s 159 -0.995895 6 C s
161 -0.798598 6 C py 199 -0.779986 7 C dxy
274 -0.754280 10 S s 185 -0.717484 7 C px
160 0.694167 6 C px 103 -0.642924 4 C py
305 -0.639782 11 H pz 188 0.627075 7 C s
Vector 292 Occ=0.000000D+00 E= 3.977913D+00
MO Center= -2.1D-01, 3.7D-01, 1.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.826818 3 C s 213 -8.956149 8 C s
155 -6.838319 6 C s 184 6.793603 7 C s
97 -6.700598 4 C s 126 6.091731 5 C s
70 -4.597451 3 C py 214 -4.318316 8 C px
242 -3.813258 9 O s 186 3.671264 7 C py
Vector 293 Occ=0.000000D+00 E= 3.989952D+00
MO Center= -4.7D-01, -1.9D-01, -1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 3.857025 8 C py 126 3.214909 5 C s
10 3.108189 1 C s 184 3.008733 7 C s
70 2.955581 3 C py 155 -2.695955 6 C s
97 -2.053295 4 C s 14 2.012728 1 C s
185 -2.006407 7 C px 39 -1.804250 2 O s
Vector 294 Occ=0.000000D+00 E= 4.027874D+00
MO Center= 8.8D-02, -4.4D-01, 4.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.310939 5 C s 155 -3.499546 6 C s
242 3.111631 9 O s 97 -2.781926 4 C s
127 -2.104117 5 C px 266 2.052037 10 S s
170 1.964127 6 C dxy 172 1.796692 6 C dyy
199 1.792996 7 C dxy 267 1.796153 10 S s
Vector 295 Occ=0.000000D+00 E= 4.087888D+00
MO Center= -2.7D+00, 1.5D+00, -1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.081133 10 S s 217 0.983861 8 C s
160 0.801647 6 C px 323 -0.774717 13 H px
161 -0.656710 6 C py 326 0.653035 13 H px
68 0.649110 3 C s 318 -0.637501 12 H pz
267 -0.605097 10 S s 188 0.598649 7 C s
Vector 296 Occ=0.000000D+00 E= 4.101276D+00
MO Center= -4.9D-01, 8.0D-01, -2.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.296240 3 C s 155 6.032322 6 C s
68 -5.418732 3 C s 213 5.380445 8 C s
217 -4.835842 8 C s 184 -4.709171 7 C s
126 -3.675458 5 C s 101 3.633151 4 C s
188 -3.444636 7 C s 97 3.415723 4 C s
Vector 297 Occ=0.000000D+00 E= 4.122819D+00
MO Center= 5.5D-01, 9.6D-01, 3.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -9.728608 8 C s 68 9.518776 3 C s
155 -9.090114 6 C s 184 7.953332 7 C s
126 6.967140 5 C s 97 -6.242111 4 C s
70 -4.084930 3 C py 215 -3.294297 8 C py
72 3.231210 3 C s 83 -3.185214 3 C dxy
Vector 298 Occ=0.000000D+00 E= 4.126038D+00
MO Center= 4.1D-01, 9.2D-01, 3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.366820 3 C s 155 -8.248725 6 C s
213 -8.103272 8 C s 184 7.184437 7 C s
126 6.108149 5 C s 97 -5.613578 4 C s
70 -3.281293 3 C py 83 -2.793214 3 C dxy
215 -2.772691 8 C py 99 2.552910 4 C py
Vector 299 Occ=0.000000D+00 E= 4.162478D+00
MO Center= 5.5D-01, -8.7D-01, 3.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.686970 3 C s 213 -4.502423 8 C s
155 -4.360739 6 C s 184 3.688723 7 C s
126 3.253345 5 C s 97 -2.746556 4 C s
70 -1.987129 3 C py 214 -1.528859 8 C px
186 1.506453 7 C py 99 1.495118 4 C py
Vector 300 Occ=0.000000D+00 E= 4.173193D+00
MO Center= 8.8D-01, 4.0D-01, 5.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.998479 6 C px 274 -0.781779 10 S s
267 -0.730254 10 S s 217 0.677060 8 C s
266 -0.640871 10 S s 184 0.593406 7 C s
335 -0.587456 14 H pz 345 0.582721 15 H pz
97 -0.571472 4 C s 355 0.573364 16 H pz
Vector 301 Occ=0.000000D+00 E= 4.192706D+00
MO Center= -8.1D-01, 9.7D-01, -4.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.546136 3 C s 155 -3.574856 6 C s
97 -3.187924 4 C s 64 -2.659735 3 C s
126 2.550853 5 C s 151 2.308326 6 C s
184 2.211245 7 C s 180 -2.168028 7 C s
274 -2.171444 10 S s 72 2.074634 3 C s
Vector 302 Occ=0.000000D+00 E= 4.226068D+00
MO Center= -4.1D-01, 5.6D-01, -2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.049445 4 C s 184 -8.940246 7 C s
155 7.001029 6 C s 126 -6.111461 5 C s
68 -5.278570 3 C s 213 5.029154 8 C s
114 -4.284479 4 C dyy 330 4.204290 14 H s
93 -3.428044 4 C s 340 -3.029884 15 H s
Vector 303 Occ=0.000000D+00 E= 4.243638D+00
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.035788 4 C s 126 -1.919398 5 C s
68 -1.832703 3 C s 184 -1.640032 7 C s
340 -1.581918 15 H s 10 -1.558274 1 C s
155 1.419353 6 C s 114 -1.249415 4 C dyy
159 1.210743 6 C s 213 1.200562 8 C s
Vector 304 Occ=0.000000D+00 E= 4.261655D+00
MO Center= -3.5D-01, 1.7D-01, -1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.241320 5 C s 97 -6.221450 4 C s
155 -5.870316 6 C s 184 4.680646 7 C s
159 4.378018 6 C s 213 -3.549309 8 C s
217 -2.729573 8 C s 68 2.623842 3 C s
122 -2.573511 5 C s 170 2.149035 6 C dxy
Vector 305 Occ=0.000000D+00 E= 4.275455D+00
MO Center= -6.0D-01, 5.7D-01, -2.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.102107 5 C s 97 -4.888273 4 C s
155 -3.728620 6 C s 122 -3.449908 5 C s
340 3.435654 15 H s 68 3.308354 3 C s
350 -3.206240 16 H s 201 2.759764 7 C dyy
213 -2.648826 8 C s 140 -2.568265 5 C dxx
Vector 306 Occ=0.000000D+00 E= 4.289797D+00
MO Center= 6.6D-02, -7.9D-02, 2.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.822525 6 C s 217 -4.239442 8 C s
242 -3.003181 9 O s 267 -2.868316 10 S s
184 2.816263 7 C s 266 -2.757817 10 S s
72 2.604533 3 C s 74 -2.482683 3 C py
155 -2.415238 6 C s 68 -2.228267 3 C s
Vector 307 Occ=0.000000D+00 E= 4.305266D+00
MO Center= -1.3D+00, 7.4D-01, -7.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.738646 6 C s 217 4.755731 8 C s
97 4.419444 4 C s 126 -4.161539 5 C s
72 -3.427780 3 C s 350 2.555892 16 H s
330 2.507266 14 H s 114 -2.474941 4 C dyy
188 2.462525 7 C s 39 -2.415437 2 O s
Vector 308 Occ=0.000000D+00 E= 4.322765D+00
MO Center= 1.1D+00, -1.8D-01, 9.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.585813 7 C s 97 -4.846326 4 C s
68 3.824084 3 C s 213 -3.393466 8 C s
266 3.095687 10 S s 267 3.057781 10 S s
159 2.540201 6 C s 161 2.542806 6 C py
340 -2.293638 15 H s 217 -2.239731 8 C s
Vector 309 Occ=0.000000D+00 E= 4.359126D+00
MO Center= 4.5D-01, -6.3D-02, 3.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.191141 6 C s 126 7.736344 5 C s
184 6.492963 7 C s 97 -5.706314 4 C s
213 -5.265372 8 C s 180 -4.804702 7 C s
93 4.694462 4 C s 122 -4.700025 5 C s
72 4.580342 3 C s 151 4.588168 6 C s
Vector 310 Occ=0.000000D+00 E= 4.396043D+00
MO Center= -3.0D-01, -3.2D-02, -1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.519239 6 C s 217 4.248388 8 C s
159 -3.926675 6 C s 39 3.782397 2 O s
70 -2.958269 3 C py 213 -2.880683 8 C s
184 -2.480166 7 C s 72 -2.441356 3 C s
340 -2.258939 15 H s 185 -2.239068 7 C px
Vector 311 Occ=0.000000D+00 E= 4.428435D+00
MO Center= -1.8D+00, 1.0D+00, -9.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.392831 1 C s 155 3.947390 6 C s
72 3.451935 3 C s 39 -3.081148 2 O s
43 -3.085119 2 O s 14 2.641157 1 C s
126 -2.387257 5 C s 215 2.357086 8 C py
101 2.102312 4 C s 130 -1.891729 5 C s
Vector 312 Occ=0.000000D+00 E= 4.468183D+00
MO Center= 2.1D-01, 1.2D-01, 2.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.332981 4 C s 217 -5.851790 8 C s
72 5.821561 3 C s 68 -5.720470 3 C s
155 -3.397109 6 C s 93 -3.326921 4 C s
188 -3.080364 7 C s 201 3.077656 7 C dyy
340 -3.060648 15 H s 350 -2.888382 16 H s
Vector 313 Occ=0.000000D+00 E= 4.491453D+00
MO Center= 8.0D-01, 1.1D+00, 5.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -5.755920 5 C py 98 5.708645 4 C px
184 -5.135646 7 C s 70 4.880013 3 C py
72 -3.776433 3 C s 100 3.649757 4 C pz
156 -3.588160 6 C px 157 -3.599070 6 C py
185 -3.195239 7 C px 215 2.960113 8 C py
Vector 314 Occ=0.000000D+00 E= 4.554208D+00
MO Center= -6.0D-02, -5.0D-01, -5.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.562493 8 C s 340 -5.141413 15 H s
142 4.504963 5 C dxz 72 4.331351 3 C s
159 -4.161745 6 C s 114 -3.825995 4 C dyy
330 3.805836 14 H s 141 3.410083 5 C dxy
101 3.314779 4 C s 185 3.218234 7 C px
Vector 315 Occ=0.000000D+00 E= 4.586425D+00
MO Center= 3.2D-01, -6.6D-03, 2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 4.458856 14 H s 114 -3.887910 4 C dyy
155 3.787306 6 C s 72 -3.400291 3 C s
340 -3.216988 15 H s 170 -3.129288 6 C dxy
215 3.070612 8 C py 69 2.852627 3 C px
83 -2.824354 3 C dxy 97 -2.824170 4 C s
Vector 316 Occ=0.000000D+00 E= 4.646848D+00
MO Center= -1.4D+00, 1.1D+00, -8.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.324557 8 C s 83 3.841957 3 C dxy
70 3.818193 3 C py 10 3.682952 1 C s
228 3.054389 8 C dxy 215 2.968282 8 C py
230 -2.969471 8 C dyy 72 2.605719 3 C s
170 -2.493140 6 C dxy 198 2.459966 7 C dxx
Vector 317 Occ=0.000000D+00 E= 4.725583D+00
MO Center= -7.0D-01, 1.0D+00, -3.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.522797 3 C s 83 -4.839086 3 C dxy
230 4.744320 8 C dyy 93 4.421384 4 C s
122 -4.058328 5 C s 98 3.884420 4 C px
209 3.874770 8 C s 97 -3.827203 4 C s
64 -3.619086 3 C s 128 -3.617877 5 C py
Vector 318 Occ=0.000000D+00 E= 4.880605D+00
MO Center= 4.0D-01, 5.6D-01, 2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.266206 3 C s 217 -5.834847 8 C s
97 4.740994 4 C s 159 3.460952 6 C s
188 -3.280269 7 C s 184 -3.181864 7 C s
350 2.971673 16 H s 83 2.751974 3 C dxy
330 -2.449644 14 H s 228 2.388534 8 C dxy
Vector 319 Occ=0.000000D+00 E= 4.931098D+00
MO Center= 3.0D-01, 6.6D-02, 2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.578914 15 H s 68 3.652148 3 C s
142 -3.471806 5 C dxz 141 -3.076984 5 C dxy
330 -2.734697 14 H s 114 2.456378 4 C dyy
126 -2.323088 5 C s 43 -2.274134 2 O s
155 -2.181288 6 C s 213 2.131996 8 C s
Vector 320 Occ=0.000000D+00 E= 5.131513D+00
MO Center= 4.0D-01, 8.5D-04, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.735721 6 C s 217 -3.479044 8 C s
74 -2.577665 3 C py 161 2.355002 6 C py
103 2.314952 4 C py 68 2.285976 3 C s
201 2.250134 7 C dyy 274 2.201156 10 S s
170 2.062899 6 C dxy 190 -2.026475 7 C py
Vector 321 Occ=0.000000D+00 E= 5.172056D+00
MO Center= -2.6D+00, 1.6D+00, -1.5D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.184720 1 C pz 22 -1.110262 1 C dyz
72 -1.082459 3 C s 310 -0.818064 12 H s
325 0.733469 13 H pz 320 0.710080 13 H s
217 0.644280 8 C s 7 -0.628495 1 C px
19 0.619701 1 C dxy 313 -0.581287 12 H px
Vector 322 Occ=0.000000D+00 E= 5.207567D+00
MO Center= -1.5D+00, 2.0D+00, -9.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.441386 3 C s 38 1.274890 2 O pz
42 -1.019169 2 O pz 34 -0.995835 2 O pz
217 -0.992728 8 C s 75 -0.721273 3 C pz
188 -0.717550 7 C s 36 -0.704071 2 O px
160 -0.670067 6 C px 213 0.672610 8 C s
Vector 323 Occ=0.000000D+00 E= 5.230152D+00
MO Center= -2.5D+00, 2.1D+00, -1.4D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.701819 3 C py 39 -1.618744 2 O s
8 -1.505664 1 C py 213 1.392895 8 C s
300 1.152801 11 H s 68 -1.121228 3 C s
215 1.106540 8 C py 16 1.031873 1 C py
304 -0.890121 11 H py 19 0.851919 1 C dxy
Vector 324 Occ=0.000000D+00 E= 5.235943D+00
MO Center= 4.0D-01, -3.3D-01, 2.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.941959 3 C s 217 -2.642216 8 C s
188 -1.829460 7 C s 219 -1.466055 8 C py
182 -1.437461 7 C py 101 1.411936 4 C s
131 1.309819 5 C px 94 -1.210561 4 C px
211 -1.208967 8 C py 112 1.187317 4 C dxy
Vector 325 Occ=0.000000D+00 E= 5.302455D+00
MO Center= -2.8D-01, 5.4D-01, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.006643 3 C s 217 -2.786949 8 C s
114 2.721672 4 C dyy 142 -2.139608 5 C dxz
340 2.135389 15 H s 330 -1.987818 14 H s
140 -1.967323 5 C dxx 83 1.851208 3 C dxy
188 -1.773177 7 C s 93 1.540008 4 C s
Vector 326 Occ=0.000000D+00 E= 5.307747D+00
MO Center= -1.0D+00, 9.4D-02, -6.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.554232 3 C s 217 -2.203012 8 C s
114 2.103689 4 C dyy 142 -1.719893 5 C dxz
83 1.678588 3 C dxy 340 1.627468 15 H s
330 -1.550906 14 H s 213 1.478908 8 C s
140 -1.433499 5 C dxx 184 -1.423772 7 C s
Vector 327 Occ=0.000000D+00 E= 5.362110D+00
MO Center= 3.3D-01, 2.0D-03, 2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.007619 3 C s 217 -3.347233 8 C s
124 2.591038 5 C py 112 2.057267 4 C dxy
188 -2.018122 7 C s 153 1.876365 6 C py
94 -1.798169 4 C px 97 -1.760300 4 C s
181 1.741634 7 C px 101 1.719326 4 C s
Vector 328 Occ=0.000000D+00 E= 5.628108D+00
MO Center= -1.6D+00, 1.4D-02, -1.0D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.236000 3 C py 72 3.483477 3 C s
215 3.259361 8 C py 217 -2.997879 8 C s
10 2.868035 1 C s 43 -2.288657 2 O s
159 2.105066 6 C s 99 -1.911672 4 C py
228 1.878365 8 C dxy 185 -1.852947 7 C px
Vector 329 Occ=0.000000D+00 E= 5.718351D+00
MO Center= -1.4D+00, 1.4D+00, -8.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.393631 4 C s 215 -3.452649 8 C py
69 -3.270869 3 C px 126 -3.011133 5 C s
184 -2.606954 7 C s 185 2.211316 7 C px
71 -2.155385 3 C pz 155 2.042183 6 C s
213 1.892085 8 C s 98 -1.833291 4 C px
Vector 330 Occ=0.000000D+00 E= 6.085522D+00
MO Center= -1.2D+00, 1.8D+00, -7.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.883880 8 C s 97 3.407511 4 C s
83 2.744674 3 C dxy 70 2.717756 3 C py
184 -2.723330 7 C s 68 -2.551449 3 C s
214 2.318159 8 C px 126 -1.954463 5 C s
159 1.819129 6 C s 86 1.747429 3 C dyz
Vector 331 Occ=0.000000D+00 E= 6.489072D+00
MO Center= -1.6D+00, -4.5D-01, -1.0D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.637113 4 C s 68 4.506563 3 C s
184 4.267092 7 C s 72 -3.839548 3 C s
155 -3.651168 6 C s 217 3.309955 8 C s
126 3.286679 5 C s 213 -3.266732 8 C s
229 -3.011506 8 C dxz 83 -2.940292 3 C dxy
Vector 332 Occ=0.000000D+00 E= 7.049483D+00
MO Center= -1.9D+00, -5.7D-01, -1.2D+00, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 1.563485 9 O dyz 251 -0.919406 9 O dxy
260 -0.823876 9 O dyz 257 0.475727 9 O dxy
159 0.447173 6 C s 231 0.442142 8 C dyz
10 0.426186 1 C s 217 -0.353433 8 C s
252 -0.349622 9 O dxz 14 0.330477 1 C s
Vector 333 Occ=0.000000D+00 E= 7.121268D+00
MO Center= -1.4D+00, 1.8D+00, -9.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.592060 2 O dyz 57 -1.038457 2 O dyz
48 -0.985114 2 O dxy 72 0.742670 3 C s
54 0.620468 2 O dxy 213 -0.606270 8 C s
28 0.565365 1 C dyz 217 -0.494010 8 C s
70 -0.446773 3 C py 39 0.410802 2 O s
Vector 334 Occ=0.000000D+00 E= 7.192836D+00
MO Center= -1.9D+00, -6.0D-01, -1.2D+00, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.874433 1 C s 230 1.743600 8 C dyy
83 -1.706667 3 C dxy 228 -1.343316 8 C dxy
64 -1.110028 3 C s 97 -1.105175 4 C s
43 -1.056849 2 O s 198 -1.046205 7 C dxx
86 -1.033201 3 C dyz 68 1.027683 3 C s
Vector 335 Occ=0.000000D+00 E= 7.199734D+00
MO Center= -1.4D+00, 1.8D+00, -9.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.964195 2 O dxz 47 -0.814381 2 O dxx
52 0.798860 2 O dzz 55 -0.671981 2 O dxz
58 -0.580840 2 O dzz 53 0.570181 2 O dxx
86 0.570198 3 C dyz 254 0.419366 9 O dyz
70 -0.412638 3 C py 26 -0.378545 1 C dxz
Vector 336 Occ=0.000000D+00 E= 7.285874D+00
MO Center= -1.8D+00, -1.5D-01, -1.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -0.800971 9 O dzz 250 0.776825 9 O dxx
252 -0.703247 9 O dxz 261 0.593041 9 O dzz
256 -0.560324 9 O dxx 258 0.508290 9 O dxz
51 -0.499375 2 O dyz 254 -0.451800 9 O dyz
227 -0.449041 8 C dxx 86 0.420060 3 C dyz
Vector 337 Occ=0.000000D+00 E= 7.319271D+00
MO Center= -1.4D+00, 2.0D+00, -8.6D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.402372 2 O s 97 -2.527516 4 C s
41 -1.748823 2 O py 93 1.605782 4 C s
84 -1.561188 3 C dxz 82 -1.461009 3 C dxx
64 -1.313888 3 C s 114 1.211386 4 C dyy
69 1.189845 3 C px 126 1.182981 5 C s
Vector 338 Occ=0.000000D+00 E= 7.516711D+00
MO Center= -1.9D+00, -3.7D-01, -1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.214553 3 C s 228 2.070592 8 C dxy
215 -1.479999 8 C py 231 1.369793 8 C dyz
10 -1.057396 1 C s 251 -1.025982 9 O dxy
83 0.973669 3 C dxy 257 0.960571 9 O dxy
69 -0.928081 3 C px 244 0.898365 9 O py
Vector 339 Occ=0.000000D+00 E= 7.621424D+00
MO Center= -1.8D+00, 1.5D-01, -1.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.765107 9 O s 184 -4.231269 7 C s
68 -3.240919 3 C s 214 3.155757 8 C px
155 2.221799 6 C s 97 2.120880 4 C s
213 2.100820 8 C s 227 -2.064739 8 C dxx
216 2.044180 8 C pz 180 1.970332 7 C s
Vector 340 Occ=0.000000D+00 E= 7.699685D+00
MO Center= -1.5D+00, 1.6D+00, -9.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.126117 9 O s 39 -2.835059 2 O s
85 2.254614 3 C dyy 68 -2.161534 3 C s
209 -2.156903 8 C s 213 2.121399 8 C s
184 -2.101948 7 C s 97 2.007983 4 C s
230 -1.849289 8 C dyy 214 1.682688 8 C px
Vector 341 Occ=0.000000D+00 E= 7.746217D+00
MO Center= -1.5D+00, 1.6D+00, -9.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -4.957964 9 O s 213 -4.922738 8 C s
68 4.853960 3 C s 184 4.101398 7 C s
39 3.748582 2 O s 70 -3.750738 3 C py
214 -3.418831 8 C px 97 -3.316639 4 C s
64 -2.462632 3 C s 155 -2.415049 6 C s
Vector 342 Occ=0.000000D+00 E= 8.764175D+00
MO Center= 8.2D-01, -9.8D-03, 5.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.050142 6 C s 122 3.950456 5 C s
93 2.933703 4 C s 155 2.886380 6 C s
180 2.841589 7 C s 126 2.825373 5 C s
68 2.429762 3 C s 184 2.018407 7 C s
163 -1.869315 6 C dxx 168 -1.875743 6 C dzz
Vector 343 Occ=0.000000D+00 E= 8.879600D+00
MO Center= 2.1D-01, 4.3D-01, 1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.336274 3 C s 93 4.339809 4 C s
180 -3.350832 7 C s 155 -3.027863 6 C s
64 2.933562 3 C s 72 2.743078 3 C s
151 -2.740261 6 C s 97 2.327082 4 C s
108 -1.876597 4 C dyy 110 -1.868789 4 C dzz
Vector 344 Occ=0.000000D+00 E= 8.925626D+00
MO Center= -3.0D-01, -2.5D-02, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 4.793136 8 C s 68 3.788619 3 C s
213 3.321884 8 C s 64 2.839963 3 C s
122 -2.815981 5 C s 180 2.590244 7 C s
184 2.329810 7 C s 221 -2.168734 8 C dxx
224 -2.161809 8 C dyy 226 -2.164495 8 C dzz
Vector 345 Occ=0.000000D+00 E= 8.972628D+00
MO Center= -2.5D+00, 1.9D+00, -1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.360206 1 C s 6 5.342709 1 C s
27 -3.241216 1 C dyy 18 -3.165370 1 C dxx
21 -3.145208 1 C dyy 23 -3.156003 1 C dzz
29 -3.116222 1 C dzz 24 -3.054906 1 C dxx
43 -2.110130 2 O s 14 1.935240 1 C s
Vector 346 Occ=0.000000D+00 E= 9.075741D+00
MO Center= 1.2D-01, 1.8D-01, 9.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.737071 8 C s 126 5.094884 5 C s
68 -4.459477 3 C s 122 3.327176 5 C s
209 3.103803 8 C s 155 -2.635502 6 C s
10 -2.249984 1 C s 151 -2.119820 6 C s
184 -2.124954 7 C s 227 -2.016251 8 C dxx
Vector 347 Occ=0.000000D+00 E= 9.115320D+00
MO Center= 2.3D-01, 1.1D-01, 1.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.480268 6 C s 97 5.380750 4 C s
184 5.369780 7 C s 68 -4.679753 3 C s
155 -4.219509 6 C s 217 -3.474440 8 C s
180 3.187186 7 C s 93 2.896147 4 C s
151 -2.546955 6 C s 64 -2.411013 3 C s
Vector 348 Occ=0.000000D+00 E= 9.214889D+00
MO Center= 3.3D-01, 2.0D-01, 2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.434954 4 C s 126 7.198772 5 C s
213 -7.102157 8 C s 68 6.898513 3 C s
155 -6.700968 6 C s 184 6.622258 7 C s
159 2.563815 6 C s 122 2.255975 5 C s
93 -2.110564 4 C s 217 -1.976208 8 C s
Vector 349 Occ=0.000000D+00 E= 1.249285D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 5.259517 10 S s 267 4.534240 10 S s
264 -3.194052 10 S s 160 -3.055262 6 C px
274 2.969954 10 S s 161 2.654479 6 C py
287 -2.522042 10 S dxx 290 -2.519719 10 S dyy
292 -2.520218 10 S dzz 217 -2.447693 8 C s
Vector 350 Occ=0.000000D+00 E= 1.750552D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.392943 7 C s 273 -1.282592 10 S pz
270 1.123361 10 S pz 72 1.085770 3 C s
280 0.915030 10 S pz 157 0.862620 6 C py
217 -0.857132 8 C s 156 0.838810 6 C px
185 0.819736 7 C px 128 0.767012 5 C py
Vector 351 Occ=0.000000D+00 E= 1.761106D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.620819 5 C s 274 -1.322277 10 S s
217 1.169669 8 C s 271 1.049337 10 S px
160 1.009970 6 C px 97 -0.970120 4 C s
268 -0.912013 10 S px 272 0.895986 10 S py
72 -0.869468 3 C s 157 -0.863361 6 C py
Vector 352 Occ=0.000000D+00 E= 1.788743D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.538514 7 C s 155 -3.059805 6 C s
126 2.948030 5 C s 159 -2.881438 6 C s
213 -2.384169 8 C s 217 1.953381 8 C s
97 -1.840042 4 C s 156 1.836312 6 C px
157 -1.687379 6 C py 186 1.687288 7 C py
Vector 353 Occ=0.000000D+00 E= 1.799981D+01
MO Center= -1.5D+00, 1.4D+00, -9.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 6.528947 2 O s 39 6.306656 2 O s
238 3.784591 9 O s 242 3.451956 9 O s
50 -2.894058 2 O dyy 47 -2.860093 2 O dxx
52 -2.870605 2 O dzz 53 -2.541172 2 O dxx
58 -2.504207 2 O dzz 56 -2.428455 2 O dyy
Vector 354 Occ=0.000000D+00 E= 1.814305D+01
MO Center= -1.8D+00, 4.4D-03, -1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.680189 9 O s 238 6.332538 9 O s
213 4.872863 8 C s 39 -4.749790 2 O s
68 -4.467518 3 C s 184 -3.907733 7 C s
35 -3.625529 2 O s 214 3.089908 8 C px
97 3.064154 4 C s 72 -2.997691 3 C s
Vector 355 Occ=0.000000D+00 E= 3.489244D+01
MO Center= 4.1D-01, 1.0D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.329292 5 C s 126 3.214427 5 C s
180 3.176728 7 C s 213 3.126398 8 C s
68 3.099598 3 C s 184 2.929997 7 C s
93 2.729564 4 C s 10 2.641648 1 C s
97 2.522914 4 C s 151 2.248988 6 C s
Vector 356 Occ=0.000000D+00 E= 3.550994D+01
MO Center= -2.4D+00, 1.7D+00, -1.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.647222 1 C s 6 4.584631 1 C s
2 -4.364466 1 C s 27 -3.347899 1 C dyy
29 -3.234395 1 C dzz 24 -3.184694 1 C dxx
18 -2.670886 1 C dxx 21 -2.677523 1 C dyy
23 -2.679441 1 C dzz 1 2.444636 1 C s
Vector 357 Occ=0.000000D+00 E= 3.595479D+01
MO Center= 5.8D-01, -2.1D-01, 3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.839350 5 C s 184 -4.756706 7 C s
122 4.063841 5 C s 180 -3.994037 7 C s
118 -3.188330 5 C s 176 3.079799 7 C s
72 2.673346 3 C s 10 -2.520105 1 C s
201 2.422531 7 C dyy 140 -2.383125 5 C dxx
Vector 358 Occ=0.000000D+00 E= 3.601508D+01
MO Center= -2.0D-01, 5.4D-01, -1.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.960460 8 C s 97 -5.039191 4 C s
93 -3.981576 4 C s 209 3.705318 8 C s
184 -3.366693 7 C s 205 -3.265274 8 C s
89 3.112445 4 C s 126 2.977527 5 C s
114 2.580946 4 C dyy 227 -2.564660 8 C dxx
Vector 359 Occ=0.000000D+00 E= 3.625944D+01
MO Center= -1.3D-01, 6.6D-01, -5.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.566338 3 C s 159 -6.052279 6 C s
64 4.213713 3 C s 155 3.874452 6 C s
60 -3.839444 3 C s 97 -3.461016 4 C s
85 -3.316141 3 C dyy 217 3.321355 8 C s
74 3.076045 3 C py 82 -3.036983 3 C dxx
Vector 360 Occ=0.000000D+00 E= 3.632308D+01
MO Center= 5.8D-01, -2.4D-01, 3.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.189048 6 C s 151 4.953102 6 C s
72 -3.663024 3 C s 147 -3.649635 6 C s
217 3.630589 8 C s 159 -2.706176 6 C s
209 -2.669234 8 C s 172 -2.570576 6 C dyy
169 -2.497499 6 C dxx 93 -2.469859 4 C s
Vector 361 Occ=0.000000D+00 E= 3.666486D+01
MO Center= 7.0D-02, 1.8D-01, 5.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.216392 8 C s 97 4.380870 4 C s
184 -4.143872 7 C s 68 -4.105236 3 C s
126 -3.532287 5 C s 155 3.239047 6 C s
159 -3.244240 6 C s 93 2.991597 4 C s
209 2.834081 8 C s 180 -2.710993 7 C s
Vector 362 Occ=0.000000D+00 E= 6.776056D+01
MO Center= -1.8D+00, 2.0D-01, -1.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.575902 9 O s 238 4.214288 9 O s
39 3.676757 2 O s 234 -3.616287 9 O s
35 2.976955 2 O s 31 -2.459848 2 O s
233 2.250070 9 O s 213 2.221222 8 C s
261 -2.210361 9 O dzz 256 -2.198214 9 O dxx
Vector 363 Occ=0.000000D+00 E= 6.852887D+01
MO Center= -1.6D+00, 1.3D+00, -9.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.296569 2 O s 242 -5.656172 9 O s
213 -5.175200 8 C s 68 4.986794 3 C s
35 4.245036 2 O s 184 4.122557 7 C s
31 -3.671347 2 O s 70 -3.500180 3 C py
72 3.366306 3 C s 97 -3.280548 4 C s
Vector 364 Occ=0.000000D+00 E= 1.947624D+02
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 1.950479 10 S s 264 -1.742753 10 S s
262 -1.553833 10 S s 266 1.199201 10 S s
267 1.059420 10 S s 265 0.835849 10 S s
160 -0.741563 6 C px 274 0.730398 10 S s
161 0.644432 6 C py 287 -0.609250 10 S dxx
center of mass
--------------
x = 0.05374693 y = -0.04962296 z = 0.01309701
moments of inertia (a.u.)
------------------
1849.429600304034 899.082622312104 -929.338358433455
899.082622312104 2131.157953362455 508.930087740966
-929.338358433455 508.930087740966 2848.133688164213
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -41.000000 -41.000000 81.000000
1 1 0 0 0.416756 0.235029 0.235029 -0.053302
1 0 1 0 0.630837 0.359126 0.359126 -0.087414
1 0 0 1 0.588380 0.376302 0.376302 -0.164224
2 2 0 0 -65.870683 -454.407868 -454.407868 842.945053
2 1 1 0 2.010828 241.209713 241.209713 -480.408598
2 1 0 1 -6.935194 -254.385157 -254.385157 501.835119
2 0 2 0 -59.761489 -379.944693 -379.944693 700.127896
2 0 1 1 -0.886987 137.550001 137.550001 -275.986989
2 0 0 2 -57.841753 -184.841575 -184.841575 311.841397
Line search:
step= 1.00 grad=-3.9D-05 hess= 4.2D-05 energy= -819.791605 mode=accept
new step= 1.00 predicted energy= -819.791605
--------
Step 6
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.61011242 1.94014301 -1.51115640
2 O 8.0000 -1.36591968 2.15253699 -0.85258433
3 C 6.0000 -0.61633110 1.09336163 -0.35457283
4 C 6.0000 0.49345608 1.47481275 0.37420413
5 C 6.0000 1.39068661 0.54783048 0.92608370
6 C 6.0000 1.13961491 -0.80193720 0.69890725
7 C 6.0000 0.03414123 -1.21187687 -0.03140540
8 C 6.0000 -0.92743068 -0.30585065 -0.59241625
9 O 8.0000 -1.93860770 -0.70664618 -1.24801296
10 S 16.0000 2.34584424 -2.00567627 1.30900613
11 H 1.0000 -2.97940491 2.94472442 -1.73321976
12 H 1.0000 -3.32534518 1.41394663 -0.88238530
13 H 1.0000 -2.49385712 1.37021470 -2.43086283
14 H 1.0000 0.65952010 2.53638377 0.52022033
15 H 1.0000 2.23412509 0.87153853 1.51348245
16 H 1.0000 -0.13786608 -2.26160313 -0.23145974
17 H 1.0000 1.49318539 -2.81666761 1.96013609
Atomic Mass
-----------
C 12.000000
O 15.994910
S 31.972070
H 1.007825
Effective nuclear repulsion energy (a.u.) 566.7617417687
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0533016868 -0.0874142152 -0.1642241951
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 17
No. of electrons : 82
Alpha electrons : 41
Beta electrons : 41
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 368
number of shells: 156
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 17.0 434
S 1.00 88 21.0 590
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 844
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11805E-07
Largest S eigenvalue : 9.16613E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.12D-07 1.83D-06 6.39D-06 9.17D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Time after variat. SCF: 2183.1
Time prior to 1st pass: 2183.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249494
Stack Space remaining (MW): 62.26 62256812
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -819.7916054631 -1.39D+03 1.85D-06 1.56D-08 2210.0
d= 0,ls=0.0,diis 2 -819.7916054590 4.19D-09 1.24D-06 4.68D-08 2236.7
Total DFT energy = -819.791605458955
One electron energy = -2261.723551757936
Coulomb energy = 958.944619560638
Exchange-Corr. energy = -83.774415030334
Nuclear repulsion energy = 566.761741768676
Numeric. integr. density = 81.999930654272
Total iterative time = 53.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-8.871712D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 0.654154 10 S s 262 0.410929 10 S s
Vector 2 Occ=2.000000D+00 E=-1.900375D+01
MO Center= -1.4D+00, 2.2D+00, -8.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552752 2 O s 31 0.463121 2 O s
39 0.044709 2 O s
Vector 3 Occ=2.000000D+00 E=-1.889098D+01
MO Center= -1.9D+00, -7.1D-01, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.552712 9 O s 234 0.463248 9 O s
242 0.047432 9 O s 213 0.026299 8 C s
Vector 4 Occ=2.000000D+00 E=-1.007849D+01
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565260 1 C s 2 0.453123 1 C s
10 0.079630 1 C s 6 0.027194 1 C s
Vector 5 Occ=2.000000D+00 E=-1.006673D+01
MO Center= -6.2D-01, 1.1D+00, -3.6D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564665 3 C s 60 0.452198 3 C s
68 0.063895 3 C s 64 0.031643 3 C s
204 0.026382 8 C s
Vector 6 Occ=2.000000D+00 E=-1.006268D+01
MO Center= -9.3D-01, -3.0D-01, -5.9D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.564672 8 C s 205 0.452414 8 C s
213 0.050531 8 C s 209 0.034514 8 C s
59 -0.026448 3 C s
Vector 7 Occ=2.000000D+00 E=-1.005445D+01
MO Center= 1.1D+00, -8.0D-01, 7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565248 6 C s 147 0.452662 6 C s
155 0.051059 6 C s 159 -0.038269 6 C s
151 0.035957 6 C s 217 0.030204 8 C s
Vector 8 Occ=2.000000D+00 E=-1.002067D+01
MO Center= 5.0D-01, 1.5D+00, 3.8D-01, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564239 4 C s 89 0.451974 4 C s
97 0.039835 4 C s 93 0.037413 4 C s
117 0.032194 5 C s 184 0.027080 7 C s
118 0.025884 5 C s
Vector 9 Occ=2.000000D+00 E=-1.001602D+01
MO Center= 1.4D+00, 5.5D-01, 9.2D-01, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564242 5 C s 118 0.452021 5 C s
126 0.045093 5 C s 122 0.037517 5 C s
88 -0.032315 4 C s 89 -0.025780 4 C s
Vector 10 Occ=2.000000D+00 E=-1.000300D+01
MO Center= 3.4D-02, -1.2D+00, -3.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565145 7 C s 176 0.452773 7 C s
184 0.040461 7 C s 180 0.036988 7 C s
Vector 11 Occ=2.000000D+00 E=-7.803248D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 0.589677 10 S s 264 0.521145 10 S s
263 -0.320505 10 S s 262 -0.119587 10 S s
266 0.027896 10 S s
Vector 12 Occ=2.000000D+00 E=-5.766891D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.583576 10 S py 273 -0.393475 10 S pz
269 0.311804 10 S py 270 -0.210206 10 S pz
271 0.067418 10 S px 279 0.051025 10 S py
268 0.035966 10 S px 280 -0.034166 10 S pz
Vector 13 Occ=2.000000D+00 E=-5.763311D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.699012 10 S px 268 0.373621 10 S px
272 -0.101837 10 S py 278 0.060397 10 S px
269 -0.054471 10 S py 273 -0.031576 10 S pz
Vector 14 Occ=2.000000D+00 E=-5.757398D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.586934 10 S pz 272 0.386117 10 S py
270 0.313845 10 S pz 269 0.206483 10 S py
271 0.082727 10 S px 280 0.049062 10 S pz
268 0.044251 10 S px 279 0.032441 10 S py
Vector 15 Occ=2.000000D+00 E=-9.043681D-01
MO Center= -1.4D+00, 1.9D+00, -8.6D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.503951 2 O s 39 0.329653 2 O s
31 -0.169191 2 O s 64 0.124477 3 C s
6 0.112429 1 C s 30 -0.109542 2 O s
68 0.095743 3 C s 97 -0.067221 4 C s
37 -0.064730 2 O py 209 0.064094 8 C s
Vector 16 Occ=2.000000D+00 E=-8.100061D-01
MO Center= -1.6D+00, -5.2D-01, -1.0D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.457988 9 O s 242 0.363314 9 O s
209 0.202785 8 C s 213 0.161780 8 C s
234 -0.159207 9 O s 233 -0.103228 9 O s
68 -0.096774 3 C s 205 -0.096396 8 C s
180 0.084027 7 C s 39 -0.083093 2 O s
Vector 17 Occ=2.000000D+00 E=-6.962103D-01
MO Center= 7.3D-01, -1.6D-01, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.280676 6 C s 122 0.225481 5 C s
93 0.198309 4 C s 266 0.189908 10 S s
180 0.165932 7 C s 64 0.133914 3 C s
265 -0.105924 10 S s 242 -0.103116 9 O s
147 -0.101992 6 C s 238 -0.098495 9 O s
Vector 18 Occ=2.000000D+00 E=-6.327471D-01
MO Center= 5.7D-01, -1.1D-01, 3.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.364694 10 S s 93 -0.217885 4 C s
64 -0.209199 3 C s 265 -0.198745 10 S s
267 0.169962 10 S s 151 0.162105 6 C s
6 0.139870 1 C s 68 -0.126705 3 C s
264 -0.122481 10 S s 155 0.088585 6 C s
Vector 19 Occ=2.000000D+00 E=-5.786852D-01
MO Center= -3.5D-01, 4.4D-01, -1.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.338941 10 S s 6 -0.287457 1 C s
265 -0.181891 10 S s 267 0.160533 10 S s
122 -0.155917 5 C s 64 0.135422 3 C s
36 0.112655 2 O px 264 -0.111914 10 S s
2 0.103026 1 C s 10 -0.100616 1 C s
Vector 20 Occ=2.000000D+00 E=-5.653955D-01
MO Center= 2.9D-01, -2.1D-01, 1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.301678 7 C s 122 -0.225356 5 C s
209 0.191122 8 C s 93 -0.176538 4 C s
184 0.165989 7 C s 238 -0.138866 9 O s
242 -0.129536 9 O s 266 -0.127793 10 S s
176 -0.113869 7 C s 97 -0.106095 4 C s
Vector 21 Occ=2.000000D+00 E=-5.185960D-01
MO Center= -5.4D-01, 5.8D-01, -2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.266372 1 C s 266 0.231819 10 S s
64 0.175973 3 C s 151 -0.173972 6 C s
35 -0.172968 2 O s 122 -0.143105 5 C s
39 -0.131588 2 O s 93 0.124512 4 C s
265 -0.122350 10 S s 209 0.112329 8 C s
Vector 22 Occ=2.000000D+00 E=-4.491141D-01
MO Center= 9.6D-03, 3.4D-01, 2.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.224056 4 C s 180 0.196328 7 C s
64 -0.155943 3 C s 209 -0.147560 8 C s
211 -0.129761 8 C py 122 -0.111886 5 C s
66 0.106791 3 C py 97 0.105172 4 C s
330 0.103885 14 H s 124 0.090054 5 C py
Vector 23 Occ=2.000000D+00 E=-4.200723D-01
MO Center= -2.7D-01, 2.8D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.222807 6 C s 209 -0.200680 8 C s
266 -0.128764 10 S s 122 -0.125499 5 C s
64 0.120796 3 C s 6 0.115453 1 C s
181 0.114135 7 C px 238 0.106643 9 O s
36 0.102841 2 O px 213 -0.099187 8 C s
Vector 24 Occ=2.000000D+00 E=-3.692748D-01
MO Center= -4.0D-01, 8.5D-01, -2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.131429 2 O px 340 0.126576 15 H s
37 -0.125660 2 O py 122 0.107001 5 C s
41 -0.105688 2 O py 184 0.103492 7 C s
65 -0.099859 3 C px 40 0.097457 2 O px
151 -0.096810 6 C s 339 0.096857 15 H s
Vector 25 Occ=2.000000D+00 E=-3.386040D-01
MO Center= -4.9D-01, 6.6D-01, -2.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.123136 2 O py 8 0.118509 1 C py
181 -0.113156 7 C px 211 -0.113230 8 C py
124 -0.110504 5 C py 300 0.107989 11 H s
152 0.106822 6 C px 41 0.103225 2 O py
94 -0.102987 4 C px 159 0.098942 6 C s
Vector 26 Occ=2.000000D+00 E=-3.206603D-01
MO Center= 7.1D-01, -2.8D-01, 5.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 0.206881 10 S py 283 -0.147624 10 S pz
360 -0.142752 17 H s 153 -0.128759 6 C py
95 0.123104 4 C py 279 0.116078 10 S py
213 0.111820 8 C s 330 0.102294 14 H s
359 -0.095162 17 H s 122 -0.094507 5 C s
Vector 27 Occ=2.000000D+00 E=-3.171450D-01
MO Center= -2.1D+00, 1.7D+00, -1.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.223919 1 C pz 38 0.174342 2 O pz
5 0.157958 1 C pz 42 0.150913 2 O pz
320 -0.144004 13 H s 310 0.139130 12 H s
13 0.131341 1 C pz 36 -0.129480 2 O px
34 0.119219 2 O pz 319 -0.111375 13 H s
Vector 28 Occ=2.000000D+00 E=-2.858137D-01
MO Center= -9.4D-01, 8.9D-01, -5.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190626 1 C py 300 0.161601 11 H s
4 0.135624 1 C py 299 0.123514 11 H s
12 0.115277 1 C py 211 0.113275 8 C py
301 0.097300 11 H s 181 0.096312 7 C px
281 -0.093455 10 S px 266 -0.092350 10 S s
Vector 29 Occ=2.000000D+00 E=-2.771764D-01
MO Center= 7.1D-02, 2.0D-01, 5.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.179247 7 C py 95 0.164505 4 C py
64 -0.151640 3 C s 209 0.151431 8 C s
350 -0.137867 16 H s 330 0.133914 14 H s
178 0.126221 7 C py 186 0.122341 7 C py
242 -0.118706 9 O s 349 -0.116528 16 H s
Vector 30 Occ=2.000000D+00 E=-2.586415D-01
MO Center= 8.5D-01, -6.1D-02, 5.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.165253 10 S px 266 0.162397 10 S s
267 0.161721 10 S s 283 -0.145191 10 S pz
360 -0.133981 17 H s 94 0.132027 4 C px
125 -0.124796 5 C pz 95 -0.112951 4 C py
124 0.098470 5 C py 90 0.093592 4 C px
Vector 31 Occ=2.000000D+00 E=-2.450542D-01
MO Center= -2.5D-01, -5.2D-01, -1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.187098 9 O s 239 -0.158147 9 O px
238 0.156137 9 O s 210 0.151128 8 C px
182 0.139324 7 C py 123 0.121155 5 C px
241 -0.121413 9 O pz 243 -0.119110 9 O px
281 0.118215 10 S px 235 -0.112789 9 O px
Vector 32 Occ=2.000000D+00 E=-2.301615D-01
MO Center= -4.4D-01, 2.8D-01, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.149847 8 C pz 96 0.119652 4 C pz
9 -0.117407 1 C pz 67 0.115633 3 C pz
65 -0.102765 3 C px 208 0.098868 8 C pz
360 -0.097603 17 H s 266 0.088676 10 S s
38 0.087580 2 O pz 239 -0.085434 9 O px
Vector 33 Occ=2.000000D+00 E=-2.104624D-01
MO Center= -4.4D-01, 4.9D-01, -2.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.272768 3 C s 217 -0.192644 8 C s
281 0.164099 10 S px 37 -0.155071 2 O py
153 0.143825 6 C py 41 -0.140010 2 O py
242 0.123053 9 O s 8 0.122431 1 C py
124 -0.119915 5 C py 188 -0.119174 7 C s
Vector 34 Occ=2.000000D+00 E=-2.020200D-01
MO Center= 4.5D-01, -7.4D-01, 1.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.254245 10 S px 159 -0.155898 6 C s
278 0.141162 10 S px 282 -0.135981 10 S py
210 -0.134172 8 C px 239 0.126847 9 O px
284 0.127352 10 S px 154 -0.114642 6 C pz
242 -0.113981 9 O s 267 0.111109 10 S s
Vector 35 Occ=2.000000D+00 E=-1.898595D-01
MO Center= -9.8D-01, 9.3D-01, -6.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.280860 3 C s 217 0.274309 8 C s
37 0.258871 2 O py 41 0.233378 2 O py
33 0.178870 2 O py 159 -0.160133 6 C s
39 0.153844 2 O s 188 0.154324 7 C s
211 0.132007 8 C py 66 -0.128378 3 C py
Vector 36 Occ=2.000000D+00 E=-1.776836D-01
MO Center= -1.0D+00, 7.7D-01, -6.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.244701 2 O pz 42 0.230031 2 O pz
34 0.168106 2 O pz 241 -0.129211 9 O pz
159 -0.122558 6 C s 245 -0.113357 9 O pz
320 0.109582 13 H s 36 -0.108009 2 O px
217 0.103172 8 C s 40 -0.100293 2 O px
Vector 37 Occ=2.000000D+00 E=-1.633588D-01
MO Center= 1.7D-01, -4.9D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 -0.175150 9 O pz 159 0.159385 6 C s
245 -0.159575 9 O pz 212 -0.141548 8 C pz
283 0.138375 10 S pz 125 0.133674 5 C pz
239 0.126436 9 O px 237 -0.120382 9 O pz
154 0.115288 6 C pz 243 0.109761 9 O px
Vector 38 Occ=2.000000D+00 E=-1.215082D-01
MO Center= 1.5D+00, -9.4D-01, 9.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.503726 6 C s 283 0.381074 10 S pz
101 -0.276040 4 C s 132 0.262890 5 C py
282 0.256583 10 S py 286 0.247182 10 S pz
217 -0.224405 8 C s 280 0.188697 10 S pz
102 -0.186291 4 C px 285 0.181389 10 S py
Vector 39 Occ=2.000000D+00 E=-7.635036D-02
MO Center= 4.4D-01, -1.7D-01, 2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.349168 6 C s 101 -0.207014 4 C s
217 -0.207890 8 C s 102 -0.206202 4 C px
283 0.190553 10 S pz 132 0.188635 5 C py
96 0.164095 4 C pz 183 -0.162660 7 C pz
274 0.153603 10 S s 154 -0.151833 6 C pz
Vector 40 Occ=2.000000D+00 E=-6.124979D-02
MO Center= -1.6D+00, -5.2D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.436176 3 C s 217 -0.435244 8 C s
240 -0.363271 9 O py 244 -0.363103 9 O py
159 0.330001 6 C s 188 -0.256593 7 C s
236 -0.254552 9 O py 219 -0.166431 8 C py
215 0.158980 8 C py 248 -0.116244 9 O py
Vector 41 Occ=2.000000D+00 E=-2.074545D-02
MO Center= -4.7D-01, 1.8D-02, -2.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 0.246714 10 S s 241 -0.209647 9 O pz
245 -0.203513 9 O pz 160 -0.198722 6 C px
161 0.175258 6 C py 73 -0.171835 3 C px
125 -0.152122 5 C pz 129 -0.152379 5 C pz
71 0.149181 3 C pz 187 0.149832 7 C pz
Vector 42 Occ=0.000000D+00 E= 9.447965D-02
MO Center= 5.7D-01, -4.5D-01, 1.1D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.655229 6 C s 274 5.525186 10 S s
217 -4.930234 8 C s 14 3.915167 1 C s
74 -3.340886 3 C py 161 3.078974 6 C py
160 -2.837737 6 C px 103 2.595149 4 C py
342 -2.597757 15 H s 72 2.249632 3 C s
Vector 43 Occ=0.000000D+00 E= 9.734963D-02
MO Center= -1.8D+00, 1.4D+00, -5.9D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.387622 1 C s 302 -3.003649 11 H s
274 -2.629608 10 S s 72 -2.423339 3 C s
217 1.709736 8 C s 362 1.607774 17 H s
332 -1.340609 14 H s 103 1.279648 4 C py
188 1.253730 7 C s 219 1.039544 8 C py
Vector 44 Occ=0.000000D+00 E= 1.077113D-01
MO Center= 1.5D+00, 1.8D+00, 1.2D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.346368 3 C s 217 -6.406702 8 C s
159 5.845261 6 C s 342 -4.406908 15 H s
332 -3.754872 14 H s 103 3.368315 4 C py
131 3.280092 5 C px 188 -3.101603 7 C s
160 -2.634822 6 C px 74 -2.610321 3 C py
Vector 45 Occ=0.000000D+00 E= 1.230819D-01
MO Center= 2.3D+00, -2.2D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 3.169773 10 S s 342 -2.561514 15 H s
275 -1.696402 10 S px 131 1.659063 5 C px
188 -1.594900 7 C s 276 1.554846 10 S py
217 -1.416320 8 C s 352 1.406598 16 H s
132 1.370118 5 C py 133 1.271554 5 C pz
Vector 46 Occ=0.000000D+00 E= 1.282419D-01
MO Center= -9.6D-01, 1.7D+00, -3.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.876813 1 C s 342 -4.466657 15 H s
332 4.165904 14 H s 274 -3.829195 10 S s
302 3.547267 11 H s 159 3.395647 6 C s
73 3.008421 3 C px 16 -2.902383 1 C py
312 -2.896918 12 H s 131 2.524798 5 C px
Vector 47 Occ=0.000000D+00 E= 1.318916D-01
MO Center= 3.1D-01, -1.1D+00, -2.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.375030 6 C s 352 -6.063913 16 H s
190 -5.452002 7 C py 103 4.587624 4 C py
274 4.568466 10 S s 161 4.474815 6 C py
332 -3.935577 14 H s 342 3.659231 15 H s
217 -3.462192 8 C s 131 -3.134548 5 C px
Vector 48 Occ=0.000000D+00 E= 1.377904D-01
MO Center= -1.5D+00, 7.9D-01, 6.8D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.672520 6 C s 274 -4.327314 10 S s
302 -4.060476 11 H s 312 4.072254 12 H s
332 3.463574 14 H s 16 2.553123 1 C py
14 -2.235824 1 C s 160 2.220138 6 C px
103 -2.176878 4 C py 352 -2.183297 16 H s
Vector 49 Occ=0.000000D+00 E= 1.423987D-01
MO Center= -2.2D+00, 9.6D-01, -2.4D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 4.758859 13 H s 159 2.482764 6 C s
312 -2.148866 12 H s 274 -2.045657 10 S s
302 -1.925661 11 H s 14 -1.698019 1 C s
72 1.688024 3 C s 332 1.642919 14 H s
217 -1.432193 8 C s 16 1.280208 1 C py
Vector 50 Occ=0.000000D+00 E= 1.503906D-01
MO Center= 1.5D+00, -6.0D-01, 9.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.844501 5 C px 342 -1.470703 15 H s
332 1.194959 14 H s 275 1.185680 10 S px
322 1.131079 13 H s 160 -1.025654 6 C px
72 0.947647 3 C s 103 -0.764275 4 C py
102 -0.725793 4 C px 302 -0.669884 11 H s
Vector 51 Occ=0.000000D+00 E= 1.545423D-01
MO Center= 7.6D-01, -1.2D+00, 2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.726471 6 C s 352 -6.415128 16 H s
274 5.259235 10 S s 190 -4.698854 7 C py
161 4.457309 6 C py 132 4.374507 5 C py
101 -4.297470 4 C s 130 4.189847 5 C s
102 -3.677189 4 C px 160 -3.443525 6 C px
Vector 52 Occ=0.000000D+00 E= 1.608743D-01
MO Center= -9.7D-01, 1.3D+00, -4.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.068440 3 C s 217 -4.976614 8 C s
14 -2.806625 1 C s 188 -2.783442 7 C s
101 2.433999 4 C s 332 2.399318 14 H s
73 -2.126826 3 C px 15 -2.041174 1 C px
159 1.983341 6 C s 131 1.918777 5 C px
Vector 53 Occ=0.000000D+00 E= 1.709589D-01
MO Center= 8.2D-01, -5.5D-01, 4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 10.987250 10 S s 161 5.551682 6 C py
160 -5.433523 6 C px 217 -4.367530 8 C s
162 -3.453684 6 C pz 342 -3.319816 15 H s
188 -2.680261 7 C s 133 2.113275 5 C pz
190 -2.007915 7 C py 72 1.933234 3 C s
Vector 54 Occ=0.000000D+00 E= 1.804409D-01
MO Center= 1.9D+00, -1.0D+00, 1.3D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.475557 8 C s 342 6.523984 15 H s
274 -5.124729 10 S s 160 4.979127 6 C px
159 -4.779601 6 C s 72 -4.491834 3 C s
188 4.497520 7 C s 131 -4.055165 5 C px
332 -3.827545 14 H s 132 -3.437609 5 C py
Vector 55 Occ=0.000000D+00 E= 1.904038D-01
MO Center= 5.5D-01, -1.7D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.027233 8 C s 74 7.978648 3 C py
159 -6.564755 6 C s 14 -5.393303 1 C s
103 -5.395330 4 C py 274 -4.448906 10 S s
161 -4.345535 6 C py 160 4.202683 6 C px
131 -3.838720 5 C px 188 3.852103 7 C s
Vector 56 Occ=0.000000D+00 E= 1.916809D-01
MO Center= -9.5D-02, 4.9D-01, 5.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.517027 10 S s 161 6.350016 6 C py
160 -4.866853 6 C px 72 -4.117237 3 C s
159 -3.633119 6 C s 275 -3.275086 10 S px
312 -3.041836 12 H s 101 -2.791669 4 C s
322 2.739722 13 H s 162 -2.250556 6 C pz
Vector 57 Occ=0.000000D+00 E= 2.017953D-01
MO Center= -4.4D-01, 2.2D-01, -3.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 17.509596 10 S s 159 -10.367681 6 C s
161 6.954562 6 C py 160 -5.717493 6 C px
162 -4.257385 6 C pz 275 -4.107083 10 S px
362 -3.970422 17 H s 74 3.573895 3 C py
322 -3.556550 13 H s 312 3.473489 12 H s
Vector 58 Occ=0.000000D+00 E= 2.076388D-01
MO Center= 1.1D+00, -7.1D-01, 9.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 18.257076 10 S s 217 -10.506746 8 C s
160 -8.962249 6 C px 161 7.933661 6 C py
188 -7.046920 7 C s 72 6.221315 3 C s
162 -5.222472 6 C pz 275 -4.972500 10 S px
362 -4.094802 17 H s 74 -3.367836 3 C py
Vector 59 Occ=0.000000D+00 E= 2.128525D-01
MO Center= -7.5D-01, 1.8D-01, -2.5D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.466063 8 C s 72 -9.506851 3 C s
188 6.744284 7 C s 219 5.723426 8 C py
159 -5.234106 6 C s 74 4.982275 3 C py
274 -4.074807 10 S s 302 -4.009964 11 H s
130 3.466886 5 C s 160 3.015967 6 C px
Vector 60 Occ=0.000000D+00 E= 2.166328D-01
MO Center= 6.2D-01, 1.5D+00, 6.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.283993 6 C s 217 -26.671320 8 C s
72 22.235921 3 C s 74 -13.809029 3 C py
188 -12.194487 7 C s 103 9.515759 4 C py
160 -7.935954 6 C px 219 -6.525045 8 C py
342 -6.408064 15 H s 14 6.265919 1 C s
Vector 61 Occ=0.000000D+00 E= 2.191370D-01
MO Center= -2.4D-01, -2.7D-01, 5.5D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.029761 8 C s 159 -12.859955 6 C s
72 -9.983505 3 C s 274 -9.439361 10 S s
188 9.107927 7 C s 160 7.239791 6 C px
74 6.893653 3 C py 161 -5.724009 6 C py
14 5.335147 1 C s 219 5.258548 8 C py
Vector 62 Occ=0.000000D+00 E= 2.229652D-01
MO Center= 6.7D-01, 4.1D-02, -3.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.728213 6 C s 217 -13.509603 8 C s
274 12.276883 10 S s 14 12.061921 1 C s
101 -11.928630 4 C s 132 10.323772 5 C py
74 -10.072087 3 C py 102 -9.786897 4 C px
161 8.200379 6 C py 160 -6.618539 6 C px
Vector 63 Occ=0.000000D+00 E= 2.293755D-01
MO Center= -8.8D-01, -7.8D-03, -5.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.728861 1 C s 217 6.461917 8 C s
159 -5.383411 6 C s 72 -5.179915 3 C s
103 -4.323846 4 C py 322 -3.935185 13 H s
246 -3.498757 9 O s 332 3.510252 14 H s
218 -3.344705 8 C px 342 3.228712 15 H s
Vector 64 Occ=0.000000D+00 E= 2.363244D-01
MO Center= 6.7D-02, 3.9D-01, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.717170 6 C s 217 -14.447720 8 C s
74 -7.860285 3 C py 132 6.066423 5 C py
72 5.812554 3 C s 188 -5.758030 7 C s
101 -5.690412 4 C s 131 -4.776339 5 C px
73 -3.853425 3 C px 312 3.748333 12 H s
Vector 65 Occ=0.000000D+00 E= 2.413111D-01
MO Center= -2.9D-01, -6.8D-01, 4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.170897 6 C s 74 -8.675033 3 C py
217 -8.616060 8 C s 190 -8.149427 7 C py
352 -7.943031 16 H s 274 5.694257 10 S s
101 -4.701501 4 C s 132 3.854410 5 C py
161 3.617112 6 C py 189 -3.415676 7 C px
Vector 66 Occ=0.000000D+00 E= 2.479612D-01
MO Center= 4.2D-01, 8.5D-01, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.052482 6 C s 101 -6.341057 4 C s
131 -5.936916 5 C px 103 5.609914 4 C py
14 -5.037353 1 C s 132 4.676031 5 C py
104 -4.608103 4 C pz 217 -4.543520 8 C s
332 -3.856973 14 H s 73 -3.602506 3 C px
Vector 67 Occ=0.000000D+00 E= 2.500553D-01
MO Center= -4.2D-01, 1.2D+00, 2.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.818179 10 S s 14 -12.588913 1 C s
72 9.886018 3 C s 217 -9.368478 8 C s
161 9.290561 6 C py 160 -8.846721 6 C px
73 -8.566358 3 C px 103 6.989399 4 C py
342 6.810024 15 H s 188 -5.854207 7 C s
Vector 68 Occ=0.000000D+00 E= 2.556199D-01
MO Center= 2.3D-01, -1.4D-01, -6.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.031168 6 C s 72 -9.058404 3 C s
101 -8.767412 4 C s 132 8.660125 5 C py
160 7.776135 6 C px 274 -7.631069 10 S s
190 7.397061 7 C py 352 6.600510 16 H s
162 5.728205 6 C pz 161 -5.526183 6 C py
Vector 69 Occ=0.000000D+00 E= 2.613918D-01
MO Center= -8.6D-01, 7.1D-01, -2.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.704783 3 C s 14 -7.858708 1 C s
16 6.358614 1 C py 302 -6.266507 11 H s
103 -5.689378 4 C py 332 5.612096 14 H s
352 -5.376215 16 H s 131 5.211732 5 C px
101 5.077702 4 C s 217 -5.008339 8 C s
Vector 70 Occ=0.000000D+00 E= 2.678829D-01
MO Center= 2.1D-01, 5.0D-01, 1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 49.353082 3 C s 159 -42.390389 6 C s
101 36.265233 4 C s 130 -27.564526 5 C s
132 -27.527671 5 C py 102 25.113591 4 C px
188 -14.499767 7 C s 104 14.284813 4 C pz
131 11.714563 5 C px 160 -11.697403 6 C px
Vector 71 Occ=0.000000D+00 E= 2.722420D-01
MO Center= 2.5D-01, -5.2D-01, 5.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.765258 3 C s 217 -19.215076 8 C s
274 12.945400 10 S s 188 -12.354694 7 C s
101 7.264592 4 C s 130 -7.144643 5 C s
161 6.636352 6 C py 190 -6.450388 7 C py
162 -6.307272 6 C pz 160 -6.023538 6 C px
Vector 72 Occ=0.000000D+00 E= 2.777811D-01
MO Center= -6.3D-01, 1.1D+00, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.251448 6 C s 217 -27.001773 8 C s
132 15.398181 5 C py 72 12.725458 3 C s
101 -12.078448 4 C s 188 -11.454444 7 C s
102 -11.032555 4 C px 73 -8.494804 3 C px
274 8.531947 10 S s 104 -7.817950 4 C pz
Vector 73 Occ=0.000000D+00 E= 2.795045D-01
MO Center= 1.2D-01, -7.0D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.961969 3 C s 217 -8.410799 8 C s
160 -7.164728 6 C px 188 -5.052036 7 C s
274 4.973521 10 S s 190 -4.163472 7 C py
352 -4.012344 16 H s 101 3.493075 4 C s
161 3.177351 6 C py 322 -3.187564 13 H s
Vector 74 Occ=0.000000D+00 E= 2.864446D-01
MO Center= -1.0D-01, 2.4D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.730506 3 C s 217 -11.819139 8 C s
188 -8.183602 7 C s 130 -7.027138 5 C s
75 -6.809496 3 C pz 104 6.505138 4 C pz
274 6.191622 10 S s 219 -5.684209 8 C py
190 4.499459 7 C py 101 4.187304 4 C s
Vector 75 Occ=0.000000D+00 E= 2.906365D-01
MO Center= -9.6D-01, 7.9D-01, -5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.294626 3 C s 217 -18.220103 8 C s
188 -10.395557 7 C s 130 -8.766159 5 C s
132 -7.630190 5 C py 74 -7.550143 3 C py
101 7.422118 4 C s 159 6.626786 6 C s
219 -6.499895 8 C py 14 4.818153 1 C s
Vector 76 Occ=0.000000D+00 E= 2.981215D-01
MO Center= 5.2D-03, 5.3D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.098505 6 C s 72 16.370646 3 C s
101 11.833459 4 C s 130 -9.996453 5 C s
103 -9.911773 4 C py 219 -7.799222 8 C py
74 7.073105 3 C py 160 -6.875607 6 C px
102 6.587579 4 C px 274 6.038499 10 S s
Vector 77 Occ=0.000000D+00 E= 3.033622D-01
MO Center= -1.0D+00, 3.2D-01, -4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 6.974517 8 C pz 162 6.305360 6 C pz
191 -6.288671 7 C pz 75 -6.101955 3 C pz
104 5.015013 4 C pz 274 -4.966682 10 S s
322 4.941158 13 H s 73 4.568459 3 C px
132 -4.136353 5 C py 190 -3.792525 7 C py
Vector 78 Occ=0.000000D+00 E= 3.146993D-01
MO Center= -8.6D-01, 1.3D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.385582 3 C s 217 -6.135621 8 C s
274 4.646028 10 S s 188 -4.311838 7 C s
220 -4.228248 8 C pz 219 -3.406497 8 C py
130 -3.143592 5 C s 160 -2.725505 6 C px
191 2.617848 7 C pz 101 2.234114 4 C s
Vector 79 Occ=0.000000D+00 E= 3.184850D-01
MO Center= 1.1D-01, -1.9D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 56.894518 3 C s 101 31.092981 4 C s
217 -28.923994 8 C s 130 -23.282150 5 C s
132 -20.681801 5 C py 188 -18.279128 7 C s
274 -17.281018 10 S s 219 -17.159597 8 C py
102 14.555851 4 C px 161 -12.530538 6 C py
Vector 80 Occ=0.000000D+00 E= 3.346736D-01
MO Center= -1.6D-01, 3.6D-01, -3.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 39.886991 6 C s 217 -21.485900 8 C s
274 -14.954668 10 S s 132 13.367071 5 C py
101 -12.169054 4 C s 74 -11.771896 3 C py
102 -11.396491 4 C px 104 -8.827769 4 C pz
160 8.628353 6 C px 188 -7.713538 7 C s
Vector 81 Occ=0.000000D+00 E= 3.434549D-01
MO Center= -8.5D-01, 6.0D-01, -5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 40.181506 8 C s 72 -31.184031 3 C s
159 -28.714283 6 C s 188 20.753373 7 C s
74 19.248936 3 C py 219 9.795622 8 C py
130 9.625261 5 C s 160 7.675080 6 C px
14 -7.087730 1 C s 103 -5.320987 4 C py
Vector 82 Occ=0.000000D+00 E= 3.500920D-01
MO Center= -1.2D+00, 5.7D-01, -5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 35.497028 6 C s 101 -23.006488 4 C s
102 -20.143091 4 C px 132 19.868502 5 C py
130 19.060590 5 C s 72 -17.160610 3 C s
161 13.526436 6 C py 104 -11.714232 4 C pz
218 -11.489644 8 C px 74 -9.370386 3 C py
Vector 83 Occ=0.000000D+00 E= 3.559737D-01
MO Center= -1.5D-01, 9.3D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 50.303318 6 C s 217 -43.268699 8 C s
74 -31.408872 3 C py 274 25.707171 10 S s
102 -23.435163 4 C px 101 -22.831380 4 C s
161 21.360111 6 C py 132 20.755556 5 C py
188 -20.205883 7 C s 103 19.240231 4 C py
Vector 84 Occ=0.000000D+00 E= 3.638261D-01
MO Center= 3.8D-01, 1.4D-01, 4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 30.162674 10 S s 72 24.554077 3 C s
160 -22.138491 6 C px 217 -17.553103 8 C s
159 -16.687176 6 C s 188 -15.135431 7 C s
162 -14.394978 6 C pz 161 13.799765 6 C py
130 -11.820161 5 C s 73 -10.748585 3 C px
Vector 85 Occ=0.000000D+00 E= 3.860942D-01
MO Center= -5.8D-01, 1.0D+00, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.356950 3 C s 217 -28.419645 8 C s
159 16.352902 6 C s 188 -15.029621 7 C s
73 -11.502648 3 C px 160 -10.934615 6 C px
274 8.300424 10 S s 74 -8.136719 3 C py
161 7.834612 6 C py 162 -7.313765 6 C pz
Vector 86 Occ=0.000000D+00 E= 3.890130D-01
MO Center= 9.3D-01, -1.1D-01, 5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.558066 6 C s 217 -13.615595 8 C s
14 -10.142502 1 C s 103 8.748171 4 C py
72 7.833287 3 C s 102 -6.801108 4 C px
74 -6.045328 3 C py 132 5.930315 5 C py
130 5.362067 5 C s 161 4.617987 6 C py
Vector 87 Occ=0.000000D+00 E= 4.022588D-01
MO Center= -7.3D-01, 1.4D-01, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.868777 1 C s 72 -13.863084 3 C s
73 11.010666 3 C px 159 11.011441 6 C s
274 -10.969417 10 S s 132 9.011296 5 C py
160 8.594145 6 C px 101 -8.448827 4 C s
190 7.674433 7 C py 74 -7.223582 3 C py
Vector 88 Occ=0.000000D+00 E= 4.050507D-01
MO Center= -9.6D-02, 4.0D-01, -1.3D-04, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.259653 8 C s 274 -23.410286 10 S s
159 -20.125558 6 C s 160 14.766846 6 C px
161 -13.367623 6 C py 188 12.031993 7 C s
132 -11.517359 5 C py 72 -10.820713 3 C s
102 9.229460 4 C px 162 9.080683 6 C pz
Vector 89 Occ=0.000000D+00 E= 4.069961D-01
MO Center= -7.3D-01, 9.8D-01, -4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 10.228308 10 S s 161 7.451444 6 C py
160 -6.648479 6 C px 101 -4.642660 4 C s
217 -4.597075 8 C s 190 -3.923264 7 C py
132 3.356382 5 C py 130 3.222253 5 C s
159 2.979576 6 C s 162 -2.858532 6 C pz
Vector 90 Occ=0.000000D+00 E= 4.158628D-01
MO Center= -5.2D-02, -3.1D-01, -4.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.438897 3 C s 101 16.999219 4 C s
130 -13.060070 5 C s 217 -13.016812 8 C s
14 -11.936975 1 C s 132 -11.251045 5 C py
188 -11.281570 7 C s 131 9.896887 5 C px
219 -9.939173 8 C py 160 -9.522959 6 C px
Vector 91 Occ=0.000000D+00 E= 4.183456D-01
MO Center= -3.6D-02, 8.5D-01, -6.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.877383 6 C s 217 -23.845843 8 C s
72 15.137171 3 C s 74 -12.713572 3 C py
132 12.403598 5 C py 188 -11.337147 7 C s
102 -10.154357 4 C px 332 7.282820 14 H s
104 -6.678110 4 C pz 103 -6.571718 4 C py
Vector 92 Occ=0.000000D+00 E= 4.325408D-01
MO Center= 8.5D-01, 7.1D-01, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.093506 3 C s 217 -17.286418 8 C s
188 -10.273205 7 C s 103 8.088545 4 C py
159 8.091216 6 C s 274 7.553248 10 S s
130 -6.729039 5 C s 74 -6.682829 3 C py
73 -6.186112 3 C px 332 -5.562052 14 H s
Vector 93 Occ=0.000000D+00 E= 4.369748D-01
MO Center= 1.2D+00, -5.3D-01, 8.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.560437 10 S s 72 9.872873 3 C s
160 -9.255409 6 C px 217 -9.299123 8 C s
161 7.882469 6 C py 73 -6.877472 3 C px
103 5.610542 4 C py 75 -5.223281 3 C pz
188 -5.004724 7 C s 97 4.842324 4 C s
Vector 94 Occ=0.000000D+00 E= 4.401325D-01
MO Center= 9.3D-01, -3.7D-01, 5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.086650 3 C s 159 -16.719446 6 C s
101 15.631099 4 C s 102 12.322986 4 C px
132 -11.692558 5 C py 274 -10.786477 10 S s
130 -10.423094 5 C s 161 -8.779070 6 C py
104 7.312149 4 C pz 103 -6.712815 4 C py
Vector 95 Occ=0.000000D+00 E= 4.595256D-01
MO Center= -1.6D+00, -1.2D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.246316 3 C s 217 -19.715978 8 C s
14 14.638455 1 C s 188 -13.761702 7 C s
130 -12.155709 5 C s 101 11.786692 4 C s
160 -10.429994 6 C px 132 -9.536637 5 C py
219 -9.174889 8 C py 274 9.209628 10 S s
Vector 96 Occ=0.000000D+00 E= 4.637455D-01
MO Center= 5.7D-01, -5.6D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.781247 3 C s 101 16.491946 4 C s
130 -14.918879 5 C s 217 -14.341815 8 C s
188 -11.715227 7 C s 132 -10.866061 5 C py
102 10.610225 4 C px 159 -9.945526 6 C s
219 -9.505654 8 C py 104 7.028179 4 C pz
Vector 97 Occ=0.000000D+00 E= 4.648443D-01
MO Center= -1.6D+00, 2.5D-01, -6.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.092880 6 C s 217 -5.133516 8 C s
103 5.105084 4 C py 73 -4.899839 3 C px
220 -4.427522 8 C pz 161 3.828661 6 C py
104 -3.644312 4 C pz 101 -3.254862 4 C s
130 3.140292 5 C s 74 -2.722633 3 C py
Vector 98 Occ=0.000000D+00 E= 4.792334D-01
MO Center= -5.6D-01, -5.5D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.347670 6 C s 217 -19.298421 8 C s
161 14.226175 6 C py 103 13.323499 4 C py
190 -11.383031 7 C py 74 -10.389885 3 C py
274 9.457445 10 S s 352 -8.342330 16 H s
72 7.259961 3 C s 160 -6.729921 6 C px
Vector 99 Occ=0.000000D+00 E= 4.831349D-01
MO Center= -3.7D-01, 3.0D-02, -4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.398247 3 C s 101 10.975484 4 C s
43 -7.456543 2 O s 190 -5.155002 7 C py
130 -4.871473 5 C s 132 -4.849796 5 C py
102 4.754456 4 C px 10 4.560820 1 C s
352 -4.209431 16 H s 246 -4.039900 9 O s
Vector 100 Occ=0.000000D+00 E= 4.855364D-01
MO Center= -1.6D-01, -3.9D-01, -2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.282795 3 C s 217 -21.151667 8 C s
159 14.278388 6 C s 188 -11.395237 7 C s
74 -11.002094 3 C py 274 -10.774010 10 S s
101 10.309822 4 C s 130 -6.663906 5 C s
131 6.426799 5 C px 43 -5.400433 2 O s
Vector 101 Occ=0.000000D+00 E= 4.932945D-01
MO Center= -4.2D-02, 2.9D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.991337 8 C s 159 17.194855 6 C s
43 -10.239371 2 O s 188 -9.708947 7 C s
72 8.662735 3 C s 160 -8.186980 6 C px
274 7.863724 10 S s 132 7.018529 5 C py
101 -5.813579 4 C s 219 -5.373653 8 C py
Vector 102 Occ=0.000000D+00 E= 5.157520D-01
MO Center= -1.8D+00, 6.8D-01, -1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.113835 3 C s 217 -32.558300 8 C s
188 -21.063715 7 C s 101 19.766674 4 C s
130 -16.743279 5 C s 219 -14.995534 8 C py
160 -12.707346 6 C px 132 -10.295586 5 C py
102 9.386991 4 C px 131 9.319411 5 C px
Vector 103 Occ=0.000000D+00 E= 5.253514D-01
MO Center= 4.6D-01, 5.8D-02, 2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.566692 3 C s 217 -7.697934 8 C s
131 4.864702 5 C px 159 4.644173 6 C s
188 -4.651659 7 C s 219 -3.981487 8 C py
160 -3.842073 6 C px 133 3.711144 5 C pz
342 -3.655687 15 H s 220 -3.148977 8 C pz
Vector 104 Occ=0.000000D+00 E= 5.327528D-01
MO Center= 7.6D-01, -7.5D-01, 8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -23.688768 8 C s 72 23.534157 3 C s
159 15.161069 6 C s 188 -12.643780 7 C s
74 -8.180166 3 C py 219 -6.671256 8 C py
130 -6.563253 5 C s 190 -5.964756 7 C py
101 4.969410 4 C s 352 -4.102602 16 H s
Vector 105 Occ=0.000000D+00 E= 5.454519D-01
MO Center= 5.1D-01, -7.6D-01, 1.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.011652 3 C s 217 -13.753104 8 C s
188 -8.908697 7 C s 219 -7.131837 8 C py
103 -6.418630 4 C py 130 -5.585122 5 C s
101 5.203054 4 C s 274 4.099528 10 S s
160 -3.970323 6 C px 332 3.447079 14 H s
Vector 106 Occ=0.000000D+00 E= 5.519957D-01
MO Center= 1.5D+00, -1.4D+00, 9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.887873 3 C s 217 -18.557591 8 C s
159 15.886047 6 C s 74 -11.591496 3 C py
188 -9.203238 7 C s 274 -7.266388 10 S s
14 5.464380 1 C s 101 5.048136 4 C s
131 4.988885 5 C px 219 -4.540116 8 C py
Vector 107 Occ=0.000000D+00 E= 5.731724D-01
MO Center= -1.7D+00, 1.3D+00, -8.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.617539 5 C s 75 4.303764 3 C pz
159 3.797271 6 C s 220 -3.506795 8 C pz
74 -2.517075 3 C py 14 2.402544 1 C s
191 2.385186 7 C pz 104 -1.923783 4 C pz
15 1.898800 1 C px 217 -1.889937 8 C s
Vector 108 Occ=0.000000D+00 E= 5.782437D-01
MO Center= 6.9D-01, -6.6D-01, 6.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.392400 6 C s 217 -18.574998 8 C s
74 -10.732716 3 C py 72 9.956610 3 C s
188 -8.202483 7 C s 14 5.769826 1 C s
102 -5.521818 4 C px 73 4.799026 3 C px
132 4.547847 5 C py 155 -4.504762 6 C s
Vector 109 Occ=0.000000D+00 E= 5.819471D-01
MO Center= 3.5D-01, -4.0D-01, 2.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.782901 6 C s 217 -10.356855 8 C s
184 -6.776843 7 C s 72 6.017407 3 C s
126 4.983046 5 C s 188 -4.926857 7 C s
160 -4.537680 6 C px 102 -4.411461 4 C px
74 -4.302911 3 C py 132 3.707951 5 C py
Vector 110 Occ=0.000000D+00 E= 5.872699D-01
MO Center= 2.4D-01, -4.6D-01, 1.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.933965 6 C s 217 -12.504757 8 C s
132 12.128528 5 C py 102 -11.566004 4 C px
74 -10.920958 3 C py 101 -9.484557 4 C s
104 -7.506989 4 C pz 130 6.462093 5 C s
14 5.160430 1 C s 184 4.991722 7 C s
Vector 111 Occ=0.000000D+00 E= 6.001151D-01
MO Center= 9.0D-02, 1.1D-01, 6.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -21.055682 6 C s 72 19.214941 3 C s
101 14.225397 4 C s 132 -13.634790 5 C py
102 11.011139 4 C px 160 -10.640840 6 C px
130 -10.196794 5 C s 274 8.717237 10 S s
126 -7.480915 5 C s 104 7.365563 4 C pz
Vector 112 Occ=0.000000D+00 E= 6.011450D-01
MO Center= 1.1D-01, 3.7D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.751780 3 C s 274 11.406249 10 S s
217 -10.514226 8 C s 160 -9.911796 6 C px
188 -7.769166 7 C s 101 7.005608 4 C s
162 -5.896870 6 C pz 130 -5.769324 5 C s
161 5.054580 6 C py 102 4.755880 4 C px
Vector 113 Occ=0.000000D+00 E= 6.167301D-01
MO Center= 3.8D-01, -1.4D-02, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.245131 10 S s 161 9.432338 6 C py
72 -8.481462 3 C s 97 -8.172108 4 C s
160 -8.122802 6 C px 213 -7.335144 8 C s
159 -6.546496 6 C s 43 6.459004 2 O s
14 6.253390 1 C s 68 -4.737273 3 C s
Vector 114 Occ=0.000000D+00 E= 6.462152D-01
MO Center= -1.3D+00, 1.3D+00, -7.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -12.768787 8 C s 72 12.262358 3 C s
188 -7.751142 7 C s 97 6.740867 4 C s
130 -6.307364 5 C s 68 -6.132533 3 C s
219 -5.468563 8 C py 213 -5.386878 8 C s
103 -4.621809 4 C py 126 -4.574265 5 C s
Vector 115 Occ=0.000000D+00 E= 6.619992D-01
MO Center= 8.4D-01, -2.5D-01, 5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 16.254161 10 S s 160 -14.056349 6 C px
161 13.385945 6 C py 217 -11.328410 8 C s
162 -8.120227 6 C pz 73 -7.682944 3 C px
184 -7.324865 7 C s 126 -6.878681 5 C s
97 6.770693 4 C s 267 6.731389 10 S s
Vector 116 Occ=0.000000D+00 E= 6.730410D-01
MO Center= 1.8D-01, 8.6D-01, 2.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.199455 8 C s 72 -3.761580 3 C s
14 -2.894250 1 C s 184 2.860628 7 C s
188 2.430129 7 C s 162 2.290633 6 C pz
274 -2.018637 10 S s 219 1.998541 8 C py
160 1.842498 6 C px 267 -1.800542 10 S s
Vector 117 Occ=0.000000D+00 E= 6.769414D-01
MO Center= -1.9D+00, 1.3D+00, -7.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.261194 6 C s 72 7.535634 3 C s
217 -7.142558 8 C s 74 -4.999797 3 C py
274 -4.906278 10 S s 10 4.316810 1 C s
126 3.328301 5 C s 188 -3.258955 7 C s
14 -2.204334 1 C s 103 2.184221 4 C py
Vector 118 Occ=0.000000D+00 E= 6.846559D-01
MO Center= -1.5D+00, 9.4D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.711198 6 C s 155 5.477559 6 C s
10 5.001879 1 C s 74 -4.535371 3 C py
101 -4.217791 4 C s 132 3.711780 5 C py
102 -3.642222 4 C px 72 -3.491079 3 C s
73 3.447683 3 C px 43 3.335865 2 O s
Vector 119 Occ=0.000000D+00 E= 6.882871D-01
MO Center= 4.3D-01, -2.6D-02, 3.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.030516 6 C s 274 7.813370 10 S s
126 -6.074199 5 C s 72 -5.544121 3 C s
184 -4.754724 7 C s 161 4.350326 6 C py
160 -4.309623 6 C px 132 4.158595 5 C py
101 -4.002098 4 C s 102 -3.400530 4 C px
Vector 120 Occ=0.000000D+00 E= 6.888601D-01
MO Center= -9.2D-02, -3.2D-02, 3.4D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.129301 6 C s 72 -6.752165 3 C s
68 -6.190974 3 C s 97 5.780339 4 C s
126 -5.275209 5 C s 217 4.105135 8 C s
132 3.349371 5 C py 14 2.994598 1 C s
160 2.698518 6 C px 101 -2.668800 4 C s
Vector 121 Occ=0.000000D+00 E= 7.057899D-01
MO Center= -1.4D+00, 1.2D+00, -1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -24.705393 8 C s 72 23.709047 3 C s
159 14.592801 6 C s 188 -13.414818 7 C s
10 12.389418 1 C s 219 -7.529423 8 C py
74 -7.491160 3 C py 68 -7.064907 3 C s
160 -6.530755 6 C px 130 -6.016287 5 C s
Vector 122 Occ=0.000000D+00 E= 7.092610D-01
MO Center= -2.2D+00, 1.3D+00, -7.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -16.587931 8 C s 72 16.452512 3 C s
10 9.517513 1 C s 159 9.152748 6 C s
188 -9.126207 7 C s 219 -5.567971 8 C py
14 5.495959 1 C s 74 -5.368699 3 C py
130 -5.222954 5 C s 311 -4.446948 12 H s
Vector 123 Occ=0.000000D+00 E= 7.171441D-01
MO Center= -5.0D-01, 2.9D-01, -3.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.889934 3 C s 217 -12.217833 8 C s
130 -7.983378 5 C s 188 -7.659854 7 C s
126 6.949959 5 C s 101 6.585757 4 C s
219 -6.409438 8 C py 97 -6.181088 4 C s
68 -4.810569 3 C s 161 -4.459609 6 C py
Vector 124 Occ=0.000000D+00 E= 7.283245D-01
MO Center= -2.9D-01, -3.4D-01, -3.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.346796 8 C s 72 16.852978 3 C s
159 12.052753 6 C s 188 -8.670320 7 C s
74 -7.302231 3 C py 126 5.386823 5 C s
219 -5.219696 8 C py 10 -4.239434 1 C s
130 -3.750206 5 C s 160 -3.609911 6 C px
Vector 125 Occ=0.000000D+00 E= 7.327930D-01
MO Center= -5.5D-01, 7.4D-01, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.604785 8 C s 184 -3.849443 7 C s
128 3.775071 5 C py 159 -3.709657 6 C s
132 -3.639847 5 C py 131 3.317126 5 C px
12 -3.079774 1 C py 103 3.065824 4 C py
301 3.074168 11 H s 101 3.037355 4 C s
Vector 126 Occ=0.000000D+00 E= 7.422929D-01
MO Center= 5.0D-01, 2.2D-01, 2.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -4.724644 10 S s 10 4.600572 1 C s
14 4.502570 1 C s 217 3.193124 8 C s
161 -3.035250 6 C py 162 2.393198 6 C pz
160 2.281824 6 C px 133 -1.893870 5 C pz
104 1.758534 4 C pz 188 1.713260 7 C s
Vector 127 Occ=0.000000D+00 E= 7.459971D-01
MO Center= -6.0D-01, 9.8D-01, -4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.923432 6 C s 217 -18.443530 8 C s
161 12.011822 6 C py 102 -11.687885 4 C px
101 -11.003022 4 C s 74 -10.827001 3 C py
103 10.322523 4 C py 274 9.844187 10 S s
132 9.664821 5 C py 14 -9.589862 1 C s
Vector 128 Occ=0.000000D+00 E= 7.509419D-01
MO Center= -6.9D-02, 2.7D-01, -9.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.324368 6 C s 101 -17.292677 4 C s
132 17.169705 5 C py 72 -16.370783 3 C s
102 -16.193518 4 C px 74 -11.855730 3 C py
130 11.733083 5 C s 104 -10.774809 4 C pz
68 -9.768101 3 C s 14 8.654065 1 C s
Vector 129 Occ=0.000000D+00 E= 7.748956D-01
MO Center= -3.4D-01, 1.7D+00, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -15.540172 8 C s 14 14.728579 1 C s
159 14.515280 6 C s 74 -14.292325 3 C py
10 10.856314 1 C s 103 10.552916 4 C py
188 -7.400266 7 C s 72 7.232389 3 C s
68 -6.876375 3 C s 160 -6.608433 6 C px
Vector 130 Occ=0.000000D+00 E= 7.770196D-01
MO Center= 1.0D-02, -1.4D-01, 3.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.477863 3 C s 217 -14.979762 8 C s
188 -8.505411 7 C s 160 -7.674715 6 C px
159 6.748198 6 C s 274 6.381256 10 S s
14 -6.343370 1 C s 162 -5.187648 6 C pz
73 -5.161519 3 C px 126 -5.076769 5 C s
Vector 131 Occ=0.000000D+00 E= 7.877421D-01
MO Center= -3.4D-01, 2.9D-01, -2.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.239026 5 C s 155 -8.596833 6 C s
217 -7.739812 8 C s 274 7.504819 10 S s
160 -6.569763 6 C px 72 6.330295 3 C s
103 5.257850 4 C py 188 -5.040748 7 C s
161 4.324023 6 C py 162 -3.938189 6 C pz
Vector 132 Occ=0.000000D+00 E= 8.017381D-01
MO Center= 6.9D-01, -6.7D-02, 5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.942227 3 C s 217 -20.750186 8 C s
188 -12.978292 7 C s 131 11.392283 5 C px
219 -9.917888 8 C py 159 8.490096 6 C s
160 -8.525652 6 C px 133 7.315753 5 C pz
342 -6.759729 15 H s 130 -6.307991 5 C s
Vector 133 Occ=0.000000D+00 E= 8.054319D-01
MO Center= -6.8D-01, 1.7D-01, -4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.047783 8 C s 159 -19.138587 6 C s
72 -13.434968 3 C s 213 12.191547 8 C s
74 12.056522 3 C py 188 11.777575 7 C s
14 -11.236498 1 C s 10 -9.409684 1 C s
184 -8.998925 7 C s 274 -8.400463 10 S s
Vector 134 Occ=0.000000D+00 E= 8.108059D-01
MO Center= 4.7D-01, 1.0D-01, 2.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 12.889051 10 S s 161 11.738185 6 C py
213 8.820954 8 C s 160 -8.633960 6 C px
97 8.266615 4 C s 155 -6.678229 6 C s
68 -6.467597 3 C s 103 6.210122 4 C py
73 -5.669191 3 C px 14 -5.374073 1 C s
Vector 135 Occ=0.000000D+00 E= 8.209107D-01
MO Center= -7.2D-02, 2.8D-01, 2.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.568690 4 C s 68 -7.467087 3 C s
155 -6.267713 6 C s 213 6.199440 8 C s
274 4.647614 10 S s 72 -3.842078 3 C s
73 -3.860720 3 C px 128 -3.717714 5 C py
190 3.721036 7 C py 101 -3.618573 4 C s
Vector 136 Occ=0.000000D+00 E= 8.237267D-01
MO Center= 1.6D-01, 5.9D-02, -2.9D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.889878 4 C s 68 -6.482197 3 C s
126 6.257989 5 C s 190 5.385299 7 C py
213 4.256884 8 C s 267 -3.647516 10 S s
157 -3.465970 6 C py 155 -3.251315 6 C s
217 3.124628 8 C s 351 3.029106 16 H s
Vector 137 Occ=0.000000D+00 E= 8.377342D-01
MO Center= 1.6D-01, -7.7D-02, 7.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.167532 8 C s 274 9.123765 10 S s
161 8.088809 6 C py 72 -7.546064 3 C s
101 -7.407486 4 C s 126 -7.088887 5 C s
160 -4.975014 6 C px 130 4.871748 5 C s
159 4.712520 6 C s 102 -3.907268 4 C px
Vector 138 Occ=0.000000D+00 E= 8.400620D-01
MO Center= 6.9D-01, -6.2D-02, 4.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 10.210431 10 S s 161 8.753030 6 C py
213 7.370244 8 C s 159 6.939492 6 C s
217 -6.776257 8 C s 101 -5.563528 4 C s
160 -5.195529 6 C px 162 -4.906692 6 C pz
103 3.843473 4 C py 190 -3.739111 7 C py
Vector 139 Occ=0.000000D+00 E= 8.519795D-01
MO Center= 1.9D-01, 2.9D-01, 4.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.722769 3 C s 217 -24.980045 8 C s
188 -14.017417 7 C s 159 13.885661 6 C s
274 12.190036 10 S s 160 -11.883228 6 C px
68 11.554294 3 C s 74 -10.772162 3 C py
161 8.881821 6 C py 155 8.799775 6 C s
Vector 140 Occ=0.000000D+00 E= 8.697663D-01
MO Center= 1.2D+00, -1.2D+00, 7.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.165397 3 C s 184 10.901313 7 C s
217 -10.239301 8 C s 155 -9.242476 6 C s
159 8.267653 6 C s 274 -7.559687 10 S s
213 -6.488368 8 C s 126 5.841000 5 C s
74 -5.365024 3 C py 188 -4.606851 7 C s
Vector 141 Occ=0.000000D+00 E= 8.735663D-01
MO Center= 2.2D-01, -6.2D-01, 2.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.852078 6 C s 213 5.511000 8 C s
101 -5.127949 4 C s 217 -5.027904 8 C s
102 -4.840884 4 C px 10 -4.735338 1 C s
97 -4.387890 4 C s 267 -4.325964 10 S s
74 -4.200413 3 C py 132 4.035049 5 C py
Vector 142 Occ=0.000000D+00 E= 8.872617D-01
MO Center= -6.5D-02, 5.2D-01, -1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.131123 6 C s 217 -4.236097 8 C s
74 -4.008007 3 C py 10 -3.267359 1 C s
103 2.640257 4 C py 43 2.281013 2 O s
102 -2.170985 4 C px 97 1.755867 4 C s
161 1.666078 6 C py 188 -1.588124 7 C s
Vector 143 Occ=0.000000D+00 E= 9.071047D-01
MO Center= -1.3D+00, 1.5D+00, -7.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -18.269681 6 C s 10 17.954885 1 C s
43 -10.835195 2 O s 102 10.007997 4 C px
74 9.316276 3 C py 132 -8.517770 5 C py
101 8.473330 4 C s 104 6.562149 4 C pz
72 6.524477 3 C s 130 -6.539944 5 C s
Vector 144 Occ=0.000000D+00 E= 9.094549D-01
MO Center= 1.7D-01, 4.2D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.029270 3 C s 155 -9.016237 6 C s
102 4.785450 4 C px 159 -4.761765 6 C s
97 -4.546664 4 C s 132 -4.524310 5 C py
215 -4.070768 8 C py 10 3.881762 1 C s
128 -3.756425 5 C py 131 -3.588938 5 C px
Vector 145 Occ=0.000000D+00 E= 9.383616D-01
MO Center= 6.4D-01, -4.4D-01, 5.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.625088 8 C s 72 6.531906 3 C s
68 6.267780 3 C s 10 5.835454 1 C s
217 -5.295577 8 C s 43 -4.970868 2 O s
98 4.716754 4 C px 128 -4.092688 5 C py
70 3.429927 3 C py 215 3.442414 8 C py
Vector 146 Occ=0.000000D+00 E= 9.424284D-01
MO Center= 4.0D-01, -2.1D-01, 4.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.521614 6 C s 217 -7.192734 8 C s
68 5.165951 3 C s 98 4.311785 4 C px
213 -4.307680 8 C s 10 4.259273 1 C s
126 -3.976199 5 C s 72 3.880782 3 C s
184 3.495943 7 C s 188 -3.154851 7 C s
Vector 147 Occ=0.000000D+00 E= 9.527130D-01
MO Center= 4.9D-01, 7.7D-02, 4.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.928430 8 C s 126 -9.587050 5 C s
184 -9.349042 7 C s 97 8.767649 4 C s
155 6.405510 6 C s 72 -6.300269 3 C s
68 -5.330110 3 C s 10 4.638233 1 C s
217 4.660265 8 C s 130 4.012509 5 C s
Vector 148 Occ=0.000000D+00 E= 9.738618D-01
MO Center= 5.4D-01, -1.2D+00, 8.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.007777 6 C s 217 -13.991420 8 C s
72 9.912672 3 C s 188 -6.546041 7 C s
74 -5.781901 3 C py 68 5.382765 3 C s
43 -4.749481 2 O s 155 -4.750457 6 C s
10 4.419319 1 C s 185 3.334241 7 C px
Vector 149 Occ=0.000000D+00 E= 9.858080D-01
MO Center= 2.5D-01, -4.7D-01, 3.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.288644 8 C s 159 -4.295337 6 C s
72 -4.160667 3 C s 213 3.884092 8 C s
188 3.447983 7 C s 246 -3.243761 9 O s
155 2.872554 6 C s 184 -2.837294 7 C s
74 2.396067 3 C py 216 -2.286377 8 C pz
Vector 150 Occ=0.000000D+00 E= 9.943614D-01
MO Center= -2.5D-01, -6.7D-02, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.313858 3 C s 213 6.809851 8 C s
184 -5.451661 7 C s 217 -3.832980 8 C s
215 -3.628930 8 C py 68 3.321708 3 C s
159 3.244829 6 C s 155 3.105087 6 C s
214 2.732064 8 C px 185 2.567076 7 C px
Vector 151 Occ=0.000000D+00 E= 1.007654D+00
MO Center= -1.9D+00, 1.2D+00, -1.1D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.473462 3 C s 217 -3.683472 8 C s
10 3.544560 1 C s 101 3.545485 4 C s
213 3.552885 8 C s 68 3.015034 3 C s
43 -2.601942 2 O s 188 -2.277703 7 C s
274 -2.256497 10 S s 130 -2.082973 5 C s
Vector 152 Occ=0.000000D+00 E= 1.021689D+00
MO Center= -1.2D-01, 1.4D-01, -1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.211970 3 C s 68 13.782244 3 C s
159 13.246354 6 C s 217 -11.948206 8 C s
97 -7.883445 4 C s 43 -6.705996 2 O s
10 6.376384 1 C s 213 6.345007 8 C s
188 -6.075628 7 C s 74 -5.370564 3 C py
Vector 153 Occ=0.000000D+00 E= 1.029378D+00
MO Center= -1.9D-01, 2.0D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.725402 3 C s 217 -9.373326 8 C s
10 7.686945 1 C s 101 6.713533 4 C s
188 -6.023170 7 C s 43 -5.429956 2 O s
184 -5.426522 7 C s 130 -4.393403 5 C s
160 -3.902312 6 C px 214 3.885034 8 C px
Vector 154 Occ=0.000000D+00 E= 1.045313D+00
MO Center= 2.7D-02, 3.4D-01, 3.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -7.989060 3 C py 68 -7.772948 3 C s
97 7.763339 4 C s 43 7.382681 2 O s
155 6.135186 6 C s 213 -6.038318 8 C s
159 -5.778720 6 C s 184 -4.144235 7 C s
98 -4.089842 4 C px 161 -3.977421 6 C py
Vector 155 Occ=0.000000D+00 E= 1.069005D+00
MO Center= 5.7D-01, -1.9D-01, 4.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.757316 3 C s 184 -15.535425 7 C s
217 -14.460337 8 C s 126 11.608489 5 C s
159 10.608857 6 C s 156 -8.508363 6 C px
188 -8.364220 7 C s 157 -7.455546 6 C py
68 7.248434 3 C s 128 -6.302027 5 C py
Vector 156 Occ=0.000000D+00 E= 1.085481D+00
MO Center= -1.5D-01, 4.4D-01, -2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.797655 3 C s 217 -12.925334 8 C s
70 -8.975569 3 C py 97 8.861474 4 C s
188 -8.621564 7 C s 215 -7.988133 8 C py
101 7.933491 4 C s 130 -7.604611 5 C s
213 -7.220698 8 C s 69 -6.324093 3 C px
Vector 157 Occ=0.000000D+00 E= 1.089811D+00
MO Center= -3.1D-01, 3.1D-01, -2.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.788383 3 C s 217 -15.722624 8 C s
101 12.194577 4 C s 130 -11.183692 5 C s
188 -11.210634 7 C s 97 9.386393 4 C s
126 -9.170385 5 C s 132 -8.009509 5 C py
69 -7.896461 3 C px 43 -7.838828 2 O s
Vector 158 Occ=0.000000D+00 E= 1.106424D+00
MO Center= 1.4D-01, -4.4D-02, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.616812 4 C s 215 -6.214634 8 C py
186 5.836924 7 C py 214 -4.876854 8 C px
246 -4.847906 9 O s 10 -4.203480 1 C s
99 -4.009397 4 C py 127 3.830443 5 C px
126 -3.737688 5 C s 98 -3.574152 4 C px
Vector 159 Occ=0.000000D+00 E= 1.140026D+00
MO Center= -7.4D-01, 1.9D-01, -3.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 9.870685 8 C py 213 9.581827 8 C s
70 9.499247 3 C py 97 -7.157337 4 C s
185 -5.919245 7 C px 10 5.224948 1 C s
43 -5.138472 2 O s 157 -4.882501 6 C py
69 4.514843 3 C px 98 3.907522 4 C px
Vector 160 Occ=0.000000D+00 E= 1.152929D+00
MO Center= -8.5D-01, 7.3D-01, -4.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.949797 3 C s 217 -4.137260 8 C s
214 3.235822 8 C px 246 2.557607 9 O s
188 -2.282815 7 C s 71 -2.124158 3 C pz
68 -2.031540 3 C s 97 2.011775 4 C s
69 -1.824615 3 C px 98 -1.763796 4 C px
Vector 161 Occ=0.000000D+00 E= 1.163800D+00
MO Center= 3.3D-01, 4.4D-01, 1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 5.075952 10 S s 126 5.034403 5 C s
217 -4.302168 8 C s 184 -3.964236 7 C s
160 -3.620107 6 C px 161 3.052631 6 C py
97 -2.812825 4 C s 157 -2.759543 6 C py
155 -2.589520 6 C s 188 -2.475552 7 C s
Vector 162 Occ=0.000000D+00 E= 1.171752D+00
MO Center= -1.2D+00, 8.4D-01, -6.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.177058 7 C s 214 -7.774609 8 C px
68 7.651351 3 C s 97 -7.100194 4 C s
72 -5.642550 3 C s 217 5.597770 8 C s
246 -5.446358 9 O s 216 -5.304352 8 C pz
70 -5.205359 3 C py 213 -4.984808 8 C s
Vector 163 Occ=0.000000D+00 E= 1.182533D+00
MO Center= -4.2D-01, 1.2D+00, -1.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.578144 5 C s 99 4.009189 4 C py
97 -3.949877 4 C s 184 -3.940548 7 C s
274 3.606934 10 S s 217 -2.927378 8 C s
161 2.498174 6 C py 159 2.389472 6 C s
160 -2.286590 6 C px 10 -2.224680 1 C s
Vector 164 Occ=0.000000D+00 E= 1.190454D+00
MO Center= -5.0D-01, 7.6D-01, -1.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.849769 3 C s 97 -10.427150 4 C s
155 -8.812972 6 C s 126 6.495841 5 C s
99 6.237787 4 C py 213 -6.162697 8 C s
274 4.700729 10 S s 70 -4.170165 3 C py
184 4.165792 7 C s 161 4.010535 6 C py
Vector 165 Occ=0.000000D+00 E= 1.221558D+00
MO Center= -7.7D-01, 6.0D-01, -4.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.553158 3 C s 43 -2.688123 2 O s
97 -2.360991 4 C s 10 2.243743 1 C s
159 -1.957104 6 C s 217 1.730190 8 C s
213 -1.648058 8 C s 126 1.561890 5 C s
74 1.450105 3 C py 216 -1.406709 8 C pz
Vector 166 Occ=0.000000D+00 E= 1.236276D+00
MO Center= -1.4D+00, 1.4D+00, -7.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.211395 8 C s 68 6.561149 3 C s
159 -5.642056 6 C s 43 -5.265549 2 O s
74 5.172927 3 C py 188 4.689690 7 C s
72 -4.553927 3 C s 126 -4.317370 5 C s
160 3.811810 6 C px 157 3.658840 6 C py
Vector 167 Occ=0.000000D+00 E= 1.241440D+00
MO Center= -1.1D+00, 9.0D-01, -6.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.385476 8 C s 159 -3.245940 6 C s
68 2.957553 3 C s 72 -2.499606 3 C s
184 2.504930 7 C s 188 2.462454 7 C s
160 2.344021 6 C px 274 -2.310287 10 S s
161 -1.963518 6 C py 126 1.899506 5 C s
Vector 168 Occ=0.000000D+00 E= 1.259662D+00
MO Center= -2.1D-01, 7.7D-01, -6.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.953457 3 C s 97 -16.718499 4 C s
213 -15.067050 8 C s 155 -14.976533 6 C s
184 13.972014 7 C s 126 11.633208 5 C s
127 -7.332238 5 C px 156 7.014483 6 C px
186 6.275169 7 C py 99 5.953128 4 C py
Vector 169 Occ=0.000000D+00 E= 1.267735D+00
MO Center= -9.0D-01, 1.0D+00, -5.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.541614 5 C s 159 -11.730822 6 C s
184 11.141052 7 C s 155 -9.798092 6 C s
68 9.611005 3 C s 97 -8.779936 4 C s
217 8.683050 8 C s 157 -6.704665 6 C py
186 6.560764 7 C py 102 5.816997 4 C px
Vector 170 Occ=0.000000D+00 E= 1.281873D+00
MO Center= -1.9D+00, 9.5D-01, -1.1D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -7.301221 8 C s 184 7.135830 7 C s
72 6.246816 3 C s 246 3.363593 9 O s
155 -3.109613 6 C s 274 -3.079707 10 S s
161 -2.998916 6 C py 186 2.965142 7 C py
69 -2.829460 3 C px 101 2.836025 4 C s
Vector 171 Occ=0.000000D+00 E= 1.304272D+00
MO Center= -4.7D-01, -9.0D-02, -2.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 20.938305 7 C s 126 18.197697 5 C s
155 -15.956054 6 C s 97 -14.180346 4 C s
68 9.281771 3 C s 213 -9.163393 8 C s
186 7.760336 7 C py 99 7.130074 4 C py
214 -6.846212 8 C px 39 6.746518 2 O s
Vector 172 Occ=0.000000D+00 E= 1.308060D+00
MO Center= -6.5D-01, 2.1D-01, -2.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 32.476091 8 C s 155 28.233897 6 C s
97 26.093325 4 C s 126 -26.194391 5 C s
184 -25.028397 7 C s 68 -24.715182 3 C s
186 -12.255229 7 C py 70 11.446689 3 C py
99 -11.116200 4 C py 214 10.602224 8 C px
Vector 173 Occ=0.000000D+00 E= 1.321323D+00
MO Center= -5.2D-01, 4.6D-01, -4.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -5.766211 8 C s 126 5.329790 5 C s
68 2.917667 3 C s 214 -2.596358 8 C px
128 -2.364712 5 C py 246 -2.332396 9 O s
157 -2.216001 6 C py 155 -2.142938 6 C s
187 -2.018107 7 C pz 10 1.916959 1 C s
Vector 174 Occ=0.000000D+00 E= 1.331872D+00
MO Center= 3.9D-03, 1.2D-01, 1.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.820025 4 C s 184 -16.330209 7 C s
155 10.062887 6 C s 213 6.973241 8 C s
99 -6.148163 4 C py 156 -5.477837 6 C px
68 -5.385668 3 C s 186 -5.030111 7 C py
159 4.404113 6 C s 126 -4.257206 5 C s
Vector 175 Occ=0.000000D+00 E= 1.354281D+00
MO Center= -1.0D+00, 2.5D-01, -5.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -16.562708 5 C s 72 15.381735 3 C s
217 -12.684961 8 C s 213 10.867112 8 C s
155 10.699653 6 C s 97 8.240450 4 C s
188 -8.176281 7 C s 99 -6.078800 4 C py
127 6.024814 5 C px 68 -5.890409 3 C s
Vector 176 Occ=0.000000D+00 E= 1.368939D+00
MO Center= -6.8D-01, 4.6D-01, -4.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.685362 7 C s 159 2.549915 6 C s
213 2.492485 8 C s 101 -1.658343 4 C s
10 -1.549721 1 C s 68 -1.553520 3 C s
155 1.556178 6 C s 156 -1.541867 6 C px
97 1.528043 4 C s 98 1.505322 4 C px
Vector 177 Occ=0.000000D+00 E= 1.373057D+00
MO Center= -1.3D+00, 2.8D-01, -9.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.567664 5 C s 217 4.619303 8 C s
213 -4.494621 8 C s 72 -4.447066 3 C s
159 -4.263612 6 C s 155 -4.002137 6 C s
98 -2.642868 4 C px 218 2.571295 8 C px
188 2.358608 7 C s 127 -2.326067 5 C px
Vector 178 Occ=0.000000D+00 E= 1.379427D+00
MO Center= -1.7D-01, -5.8D-03, -7.5D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.148341 4 C s 126 -9.888639 5 C s
184 -7.797099 7 C s 213 7.709172 8 C s
155 -5.181068 6 C s 10 -4.923612 1 C s
214 4.739843 8 C px 99 -4.061004 4 C py
242 3.876665 9 O s 127 3.413953 5 C px
Vector 179 Occ=0.000000D+00 E= 1.382041D+00
MO Center= -3.8D-01, 3.7D-02, -2.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.903502 6 C s 97 -7.670692 4 C s
185 -6.906151 7 C px 184 6.194583 7 C s
10 -5.702829 1 C s 215 5.541984 8 C py
43 5.170052 2 O s 68 -5.156777 3 C s
159 4.571028 6 C s 69 4.462044 3 C px
Vector 180 Occ=0.000000D+00 E= 1.404652D+00
MO Center= -4.9D-01, 4.6D-01, -2.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.177276 1 C s 72 6.966166 3 C s
242 -4.411887 9 O s 217 -3.679911 8 C s
130 -3.236088 5 C s 215 -3.095096 8 C py
43 -3.019321 2 O s 101 2.997116 4 C s
185 2.828012 7 C px 188 -2.690967 7 C s
Vector 181 Occ=0.000000D+00 E= 1.413717D+00
MO Center= -4.3D-01, 4.7D-01, -1.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.684537 4 C s 10 -6.678371 1 C s
14 -6.094816 1 C s 72 5.436539 3 C s
98 -5.111582 4 C px 242 5.014465 9 O s
126 4.900591 5 C s 215 4.742305 8 C py
68 -4.173517 3 C s 159 -4.052269 6 C s
Vector 182 Occ=0.000000D+00 E= 1.423934D+00
MO Center= -4.8D-01, 5.1D-01, -1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.225115 3 C s 155 -13.001884 6 C s
159 9.486894 6 C s 217 -8.284653 8 C s
97 -7.390822 4 C s 184 7.361858 7 C s
69 6.757458 3 C px 72 6.477918 3 C s
98 4.734869 4 C px 14 -4.509236 1 C s
Vector 183 Occ=0.000000D+00 E= 1.448351D+00
MO Center= -6.9D-01, 7.2D-01, -3.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.958410 3 C s 213 -9.325524 8 C s
184 7.658286 7 C s 217 6.206235 8 C s
155 -4.829217 6 C s 274 -4.258419 10 S s
72 -4.148619 3 C s 188 3.976601 7 C s
186 3.712603 7 C py 214 -3.614780 8 C px
Vector 184 Occ=0.000000D+00 E= 1.460592D+00
MO Center= -5.5D-01, 3.3D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.161760 3 C s 98 5.844620 4 C px
10 5.134051 1 C s 128 -4.708744 5 C py
39 -4.351484 2 O s 100 3.800587 4 C pz
126 -3.757400 5 C s 14 3.524271 1 C s
43 -3.332792 2 O s 155 -3.214505 6 C s
Vector 185 Occ=0.000000D+00 E= 1.465236D+00
MO Center= 6.0D-01, -5.9D-01, 7.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.957675 5 C s 184 8.827379 7 C s
155 -6.691976 6 C s 274 -5.230824 10 S s
72 4.702770 3 C s 98 -4.149088 4 C px
161 -3.570233 6 C py 101 3.446094 4 C s
186 3.229189 7 C py 127 -3.126034 5 C px
Vector 186 Occ=0.000000D+00 E= 1.473879D+00
MO Center= 4.0D-01, 4.8D-01, 2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.897208 6 C s 217 9.102062 8 C s
184 -8.962129 7 C s 72 -8.650241 3 C s
213 -7.266049 8 C s 10 -7.075973 1 C s
97 7.009434 4 C s 159 -6.242023 6 C s
98 -6.051404 4 C px 128 5.175141 5 C py
Vector 187 Occ=0.000000D+00 E= 1.481447D+00
MO Center= -8.8D-01, 8.1D-01, -3.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.334448 3 C s 126 19.310898 5 C s
97 -15.252233 4 C s 155 -14.490151 6 C s
184 12.900013 7 C s 213 -10.477797 8 C s
214 -9.579177 8 C px 242 -9.576089 9 O s
70 -8.558306 3 C py 215 -8.123744 8 C py
Vector 188 Occ=0.000000D+00 E= 1.492737D+00
MO Center= -8.1D-01, 5.6D-01, -5.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.623969 4 C s 217 7.469620 8 C s
72 -6.630194 3 C s 213 -6.243358 8 C s
39 5.824641 2 O s 68 -5.754388 3 C s
70 -5.464956 3 C py 184 5.144032 7 C s
188 4.847996 7 C s 155 -3.851243 6 C s
Vector 189 Occ=0.000000D+00 E= 1.501598D+00
MO Center= -5.5D-01, 3.3D-01, -3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.143160 6 C s 184 -14.670400 7 C s
68 -12.368830 3 C s 126 -11.118675 5 C s
70 8.799065 3 C py 213 8.821893 8 C s
214 7.739710 8 C px 186 -6.401368 7 C py
242 5.728463 9 O s 216 5.431210 8 C pz
Vector 190 Occ=0.000000D+00 E= 1.510347D+00
MO Center= 5.9D-01, -4.3D-01, 3.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.781253 7 C s 68 9.526722 3 C s
155 -9.546345 6 C s 126 6.595040 5 C s
97 -5.960666 4 C s 274 5.841495 10 S s
156 4.892402 6 C px 185 4.018652 7 C px
72 -3.750150 3 C s 159 -3.526075 6 C s
Vector 191 Occ=0.000000D+00 E= 1.518697D+00
MO Center= -1.7D-01, 1.7D-01, 8.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.764645 4 C s 126 -7.258203 5 C s
213 -7.193882 8 C s 72 -6.279945 3 C s
217 4.740496 8 C s 155 4.680028 6 C s
99 -4.007258 4 C py 127 3.892098 5 C px
185 -3.353764 7 C px 128 -3.016110 5 C py
Vector 192 Occ=0.000000D+00 E= 1.531475D+00
MO Center= -3.5D-01, 1.0D+00, -1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.263053 7 C s 155 -10.492318 6 C s
72 -9.750991 3 C s 97 8.610671 4 C s
101 -7.149672 4 C s 132 6.375821 5 C py
213 -5.745217 8 C s 130 5.519867 5 C s
14 -5.429321 1 C s 159 4.929041 6 C s
Vector 193 Occ=0.000000D+00 E= 1.533952D+00
MO Center= -7.2D-03, 5.5D-01, -5.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.980369 4 C s 213 -11.252165 8 C s
126 -8.722733 5 C s 155 7.370837 6 C s
99 -5.908130 4 C py 127 5.867196 5 C px
128 -4.626020 5 C py 39 -4.064063 2 O s
156 -3.989309 6 C px 129 3.529796 5 C pz
Vector 194 Occ=0.000000D+00 E= 1.558436D+00
MO Center= 2.4D-01, 6.5D-01, 1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.762737 5 C s 155 -16.752835 6 C s
217 -13.131731 8 C s 72 11.224454 3 C s
159 10.596676 6 C s 68 -9.196333 3 C s
74 -7.197303 3 C py 188 -6.638920 7 C s
157 -6.497033 6 C py 128 -5.079469 5 C py
Vector 195 Occ=0.000000D+00 E= 1.576191D+00
MO Center= -7.6D-01, 1.7D-01, -3.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.279776 3 C s 97 -15.916659 4 C s
72 -11.217973 3 C s 126 11.235144 5 C s
217 10.654714 8 C s 157 -9.327366 6 C py
214 -8.744044 8 C px 69 8.020650 3 C px
128 -7.369135 5 C py 213 -6.981502 8 C s
Vector 196 Occ=0.000000D+00 E= 1.581674D+00
MO Center= -2.2D+00, 1.4D+00, -1.3D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.368890 3 C s 217 7.182397 8 C s
97 -6.886353 4 C s 159 -6.490949 6 C s
72 -5.102656 3 C s 188 3.726087 7 C s
126 3.650246 5 C s 320 -3.618246 13 H s
74 3.402864 3 C py 157 -3.116159 6 C py
Vector 197 Occ=0.000000D+00 E= 1.599227D+00
MO Center= -1.6D+00, 1.4D+00, -8.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.043538 6 C s 217 -8.572505 8 C s
74 -6.916221 3 C py 126 6.286997 5 C s
97 -6.020545 4 C s 102 -5.726318 4 C px
98 5.351741 4 C px 128 -5.353876 5 C py
101 -5.125592 4 C s 132 5.129671 5 C py
Vector 198 Occ=0.000000D+00 E= 1.606133D+00
MO Center= 9.9D-02, 5.8D-01, 8.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.603600 3 C s 126 -8.390938 5 C s
217 6.354711 8 C s 159 -5.582578 6 C s
14 -5.204558 1 C s 215 -4.673173 8 C py
184 -4.344201 7 C s 155 4.287114 6 C s
131 -4.039657 5 C px 132 -3.928093 5 C py
Vector 199 Occ=0.000000D+00 E= 1.621365D+00
MO Center= -6.3D-01, 9.9D-01, -3.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 15.430582 3 C py 213 11.637154 8 C s
39 -10.800221 2 O s 215 8.836482 8 C py
72 -8.063540 3 C s 217 7.926032 8 C s
98 7.576531 4 C px 128 -6.793823 5 C py
10 6.455430 1 C s 43 -6.453013 2 O s
Vector 200 Occ=0.000000D+00 E= 1.640518D+00
MO Center= -7.1D-01, 5.6D-01, -4.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.632216 1 C s 126 -11.002646 5 C s
155 8.833270 6 C s 242 -7.335799 9 O s
214 -6.550157 8 C px 69 6.156654 3 C px
39 6.044201 2 O s 184 -5.679887 7 C s
216 -4.421558 8 C pz 71 4.292418 3 C pz
Vector 201 Occ=0.000000D+00 E= 1.652284D+00
MO Center= -6.5D-01, 7.3D-01, -3.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.178118 1 C s 184 -12.325357 7 C s
159 -11.311788 6 C s 213 7.198375 8 C s
43 -6.990102 2 O s 217 6.342213 8 C s
242 5.887000 9 O s 101 5.806480 4 C s
103 -5.721339 4 C py 161 -5.602733 6 C py
Vector 202 Occ=0.000000D+00 E= 1.666301D+00
MO Center= 4.4D-01, 8.8D-02, 4.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.578183 6 C s 102 -3.653267 4 C px
132 3.278302 5 C py 214 3.187142 8 C px
213 3.014127 8 C s 101 -2.713013 4 C s
186 -2.544647 7 C py 267 -2.464277 10 S s
74 -2.446617 3 C py 162 2.274976 6 C pz
Vector 203 Occ=0.000000D+00 E= 1.685099D+00
MO Center= -3.6D-02, -2.4D-01, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.247157 1 C s 184 12.260645 7 C s
213 -9.402394 8 C s 159 8.554674 6 C s
267 -7.121564 10 S s 14 7.032531 1 C s
68 5.735665 3 C s 74 -4.711194 3 C py
72 -4.579551 3 C s 160 4.588227 6 C px
Vector 204 Occ=0.000000D+00 E= 1.691200D+00
MO Center= -2.1D-02, -5.0D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.785037 8 C s 155 17.687432 6 C s
184 -16.427536 7 C s 68 -10.924640 3 C s
97 8.183109 4 C s 217 7.928753 8 C s
267 -7.352832 10 S s 126 -7.150669 5 C s
159 -6.540437 6 C s 161 -5.819027 6 C py
Vector 205 Occ=0.000000D+00 E= 1.700317D+00
MO Center= -5.3D-01, 3.2D-01, -2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.896439 3 C s 97 -6.784518 4 C s
184 6.648726 7 C s 126 6.515571 5 C s
155 -5.970911 6 C s 213 -4.496768 8 C s
72 4.116028 3 C s 10 3.994947 1 C s
43 -3.413154 2 O s 157 -2.830431 6 C py
Vector 206 Occ=0.000000D+00 E= 1.714037D+00
MO Center= -1.4D-01, 1.3D-01, -9.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.814854 4 C s 213 23.752139 8 C s
184 -15.388497 7 C s 126 -15.185665 5 C s
68 -13.194326 3 C s 155 12.527774 6 C s
10 10.756328 1 C s 274 9.660851 10 S s
161 9.422495 6 C py 214 9.243483 8 C px
Vector 207 Occ=0.000000D+00 E= 1.727210D+00
MO Center= -2.2D-01, 7.9D-01, -1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.986815 7 C s 10 10.052803 1 C s
159 -5.748716 6 C s 68 -5.606365 3 C s
6 -4.766914 1 C s 126 -4.685443 5 C s
155 -4.521767 6 C s 215 4.227350 8 C py
213 -4.003704 8 C s 102 3.532197 4 C px
Vector 208 Occ=0.000000D+00 E= 1.732942D+00
MO Center= -7.8D-01, 9.9D-01, -4.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 27.828891 3 C s 213 -22.073100 8 C s
97 -21.604434 4 C s 184 19.911421 7 C s
126 18.306620 5 C s 10 15.242336 1 C s
155 -14.860076 6 C s 72 13.093670 3 C s
217 -11.136980 8 C s 69 8.904802 3 C px
Vector 209 Occ=0.000000D+00 E= 1.790898D+00
MO Center= 1.3D-02, 2.9D-03, 1.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.282791 7 C s 217 -12.536306 8 C s
155 -12.057862 6 C s 97 -11.239397 4 C s
72 10.930565 3 C s 126 10.415341 5 C s
213 -9.923204 8 C s 159 9.433224 6 C s
68 9.111300 3 C s 215 6.185514 8 C py
Vector 210 Occ=0.000000D+00 E= 1.799140D+00
MO Center= -1.9D+00, 1.6D+00, -1.1D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.499270 1 C s 6 -11.017040 1 C s
97 -10.673328 4 C s 27 -7.366644 1 C dyy
69 6.823612 3 C px 43 -6.557309 2 O s
29 -6.307480 1 C dzz 68 5.840570 3 C s
98 5.385861 4 C px 24 -5.347970 1 C dxx
Vector 211 Occ=0.000000D+00 E= 1.844047D+00
MO Center= -1.1D+00, 5.8D-01, -6.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.743175 3 C s 213 -15.197293 8 C s
70 -9.342161 3 C py 97 -9.136474 4 C s
72 8.896355 3 C s 155 -8.824667 6 C s
215 -8.665889 8 C py 126 8.309269 5 C s
184 8.189322 7 C s 242 -7.543864 9 O s
Vector 212 Occ=0.000000D+00 E= 1.859851D+00
MO Center= 7.5D-01, -4.3D-01, 4.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.521524 3 C s 126 3.998856 5 C s
213 -3.818686 8 C s 217 -3.794744 8 C s
186 3.483014 7 C py 190 3.222383 7 C py
350 3.014591 16 H s 131 2.918485 5 C px
351 2.812620 16 H s 188 -2.542690 7 C s
Vector 213 Occ=0.000000D+00 E= 1.902055D+00
MO Center= 1.3D+00, -1.2D+00, 7.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.168329 3 C s 217 -9.263710 8 C s
188 -5.353884 7 C s 160 -4.167320 6 C px
213 -4.042054 8 C s 159 3.417256 6 C s
219 -3.285462 8 C py 128 3.200660 5 C py
215 -3.199491 8 C py 130 -3.157766 5 C s
Vector 214 Occ=0.000000D+00 E= 1.941008D+00
MO Center= 6.0D-01, -1.3D+00, 3.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.217877 7 C s 155 -7.135121 6 C s
97 -5.974389 4 C s 68 5.343031 3 C s
213 -5.303077 8 C s 156 4.779099 6 C px
185 4.435968 7 C px 126 3.821266 5 C s
214 -3.774788 8 C px 242 -3.511958 9 O s
Vector 215 Occ=0.000000D+00 E= 1.964499D+00
MO Center= 5.2D-01, -1.0D+00, 2.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 3.340104 10 S s 97 -2.859985 4 C s
217 -2.591435 8 C s 159 2.307531 6 C s
160 -2.252990 6 C px 161 2.192690 6 C py
200 -2.007955 7 C dxz 68 1.810260 3 C s
281 -1.757672 10 S px 184 1.478050 7 C s
Vector 216 Occ=0.000000D+00 E= 1.983841D+00
MO Center= -1.1D+00, 1.0D-01, -7.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.128260 10 S s 10 -1.739298 1 C s
97 -1.591896 4 C s 231 -1.531055 8 C dyz
14 -1.503712 1 C s 68 1.437901 3 C s
39 1.247206 2 O s 198 -1.231647 7 C dxx
213 -1.189472 8 C s 70 -1.178372 3 C py
Vector 217 Occ=0.000000D+00 E= 2.038180D+00
MO Center= 9.6D-01, -8.2D-01, 6.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.140127 8 C s 184 -6.435408 7 C s
70 5.449408 3 C py 126 5.284421 5 C s
157 -5.110706 6 C py 215 4.605079 8 C py
217 4.364755 8 C s 72 -4.231830 3 C s
185 -4.227379 7 C px 128 -3.877372 5 C py
Vector 218 Occ=0.000000D+00 E= 2.068836D+00
MO Center= 4.5D-01, -2.1D-01, 2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.994153 6 C s 274 -4.383397 10 S s
155 4.241360 6 C s 184 -4.135829 7 C s
217 -3.929712 8 C s 72 3.796497 3 C s
126 -3.473331 5 C s 157 3.071740 6 C py
340 2.727546 15 H s 97 2.678918 4 C s
Vector 219 Occ=0.000000D+00 E= 2.077055D+00
MO Center= -7.1D-02, 1.1D-01, -1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.718273 7 C s 159 -5.175546 6 C s
155 -4.353315 6 C s 274 3.885638 10 S s
68 3.819392 3 C s 213 -3.732268 8 C s
340 -2.751220 15 H s 156 2.520765 6 C px
186 2.445664 7 C py 201 2.298711 7 C dyy
Vector 220 Occ=0.000000D+00 E= 2.095641D+00
MO Center= 5.4D-01, 1.7D-01, 3.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.212738 6 C s 170 6.181903 6 C dxy
217 -5.347961 8 C s 184 -5.016789 7 C s
72 4.696839 3 C s 126 -4.042295 5 C s
173 3.918517 6 C dyz 159 3.890090 6 C s
141 3.781883 5 C dxy 70 3.509495 3 C py
Vector 221 Occ=0.000000D+00 E= 2.126672D+00
MO Center= 1.9D-02, 9.5D-03, -1.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.081855 6 C dxy 213 -5.304254 8 C s
340 -4.845426 15 H s 70 -4.624883 3 C py
141 3.786258 5 C dxy 173 3.629007 6 C dyz
350 -3.645332 16 H s 199 3.490790 7 C dxy
217 -3.390242 8 C s 155 3.353132 6 C s
Vector 222 Occ=0.000000D+00 E= 2.140111D+00
MO Center= 7.6D-01, 9.6D-01, 5.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -12.338652 5 C s 97 11.413404 4 C s
68 -7.773844 3 C s 155 6.177528 6 C s
99 -5.482734 4 C py 143 -5.010514 5 C dyy
127 4.669261 5 C px 113 4.535343 4 C dxz
213 4.379241 8 C s 184 -4.010089 7 C s
Vector 223 Occ=0.000000D+00 E= 2.193725D+00
MO Center= -1.4D+00, 1.3D+00, -8.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.884749 4 C s 126 -1.741956 5 C s
26 -1.375804 1 C dxz 217 -1.271830 8 C s
113 1.160885 4 C dxz 68 -1.135938 3 C s
170 1.066254 6 C dxy 24 0.989132 1 C dxx
72 0.952560 3 C s 55 -0.932127 2 O dxz
Vector 224 Occ=0.000000D+00 E= 2.253576D+00
MO Center= -6.5D-01, 3.5D-01, -4.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.074220 3 C s 97 8.963861 4 C s
184 -8.913149 7 C s 217 -8.691349 8 C s
126 -8.047512 5 C s 155 7.505259 6 C s
214 6.029364 8 C px 188 -5.684461 7 C s
70 5.161396 3 C py 43 -5.022824 2 O s
Vector 225 Occ=0.000000D+00 E= 2.299410D+00
MO Center= 1.6D+00, -1.2D+00, 8.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -5.321156 15 H s 122 5.273212 5 C s
140 4.686731 5 C dxx 142 4.570353 5 C dxz
172 -4.106593 6 C dyy 159 3.955941 6 C s
114 -3.930238 4 C dyy 93 -3.505854 4 C s
169 -3.323852 6 C dxx 155 3.168419 6 C s
Vector 226 Occ=0.000000D+00 E= 2.353079D+00
MO Center= 8.7D-01, -6.1D-01, 4.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.098337 15 H s 114 3.534711 4 C dyy
140 -3.237681 5 C dxx 330 -3.129193 14 H s
142 -3.079591 5 C dxz 126 2.918253 5 C s
122 -2.873685 5 C s 39 -2.774290 2 O s
97 -2.489879 4 C s 10 2.248294 1 C s
Vector 227 Occ=0.000000D+00 E= 2.375193D+00
MO Center= 6.4D-01, -5.8D-01, 3.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.351788 3 C s 39 4.190393 2 O s
217 -3.680081 8 C s 201 -3.576733 7 C dyy
350 3.102897 16 H s 180 -3.062079 7 C s
227 2.680050 8 C dxx 188 -2.266861 7 C s
155 -2.097733 6 C s 229 2.085807 8 C dxz
Vector 228 Occ=0.000000D+00 E= 2.386168D+00
MO Center= -1.2D+00, 4.1D-01, -7.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.346785 3 C s 39 2.812929 2 O s
86 2.302482 3 C dyz 229 2.175460 8 C dxz
217 -2.122254 8 C s 330 -1.678964 14 H s
114 1.656893 4 C dyy 232 1.652155 8 C dzz
188 -1.554233 7 C s 231 1.443511 8 C dyz
Vector 229 Occ=0.000000D+00 E= 2.390678D+00
MO Center= 2.0D+00, -1.6D+00, 1.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.711568 6 C s 97 -2.476451 4 C s
10 -2.446175 1 C s 39 2.425966 2 O s
126 2.378391 5 C s 213 -2.186390 8 C s
128 2.054165 5 C py 155 2.032206 6 C s
72 -1.996477 3 C s 132 1.874872 5 C py
Vector 230 Occ=0.000000D+00 E= 2.399294D+00
MO Center= -1.3D-01, 5.0D-01, -8.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 6.396823 4 C dyy 330 -6.350866 14 H s
72 5.661997 3 C s 340 4.444308 15 H s
93 3.923110 4 C s 142 -3.430032 5 C dxz
140 -3.045657 5 C dxx 101 2.855844 4 C s
213 2.781271 8 C s 83 2.732949 3 C dxy
Vector 231 Occ=0.000000D+00 E= 2.466437D+00
MO Center= 2.1D+00, -1.9D+00, 1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.392805 7 C s 213 -5.566334 8 C s
156 4.429219 6 C px 159 -3.987813 6 C s
158 3.354928 6 C pz 217 3.348221 8 C s
70 -3.186112 3 C py 155 -2.923747 6 C s
128 2.873761 5 C py 72 -2.693481 3 C s
Vector 232 Occ=0.000000D+00 E= 2.511578D+00
MO Center= 2.1D+00, -1.9D+00, 1.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.877945 5 C s 184 -4.220187 7 C s
213 2.673097 8 C s 97 -2.545063 4 C s
157 -2.068073 6 C py 293 -1.623318 10 S dxx
122 -1.577021 5 C s 214 1.462089 8 C px
281 1.417689 10 S px 340 1.391788 15 H s
Vector 233 Occ=0.000000D+00 E= 2.532469D+00
MO Center= -2.3D-01, 5.0D-01, -1.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.722927 2 O s 159 5.180200 6 C s
230 3.261941 8 C dyy 85 -3.139275 3 C dyy
350 -3.154843 16 H s 201 2.957691 7 C dyy
122 -2.853582 5 C s 93 2.791797 4 C s
103 2.757888 4 C py 83 -2.595838 3 C dxy
Vector 234 Occ=0.000000D+00 E= 2.584940D+00
MO Center= -6.2D-01, 2.2D-02, -3.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.553818 3 C dxy 39 4.471714 2 O s
159 3.437776 6 C s 86 2.936759 3 C dyz
157 -2.878497 6 C py 217 -2.870333 8 C s
229 2.846007 8 C dxz 230 -2.754123 8 C dyy
201 -2.696273 7 C dyy 200 2.586420 7 C dxz
Vector 235 Occ=0.000000D+00 E= 2.688022D+00
MO Center= -2.3D-01, 3.6D-01, -1.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.963738 2 O s 70 -3.224039 3 C py
72 2.971769 3 C s 41 -2.885854 2 O py
155 2.856380 6 C s 64 -2.784258 3 C s
350 -2.761338 16 H s 242 -2.623257 9 O s
82 -2.479980 3 C dxx 84 -2.366069 3 C dxz
Vector 236 Occ=0.000000D+00 E= 2.727294D+00
MO Center= -1.0D+00, 6.7D-01, -6.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.248751 6 C s 97 5.213650 4 C s
126 -4.561971 5 C s 83 -4.376049 3 C dxy
330 4.238824 14 H s 184 -4.123143 7 C s
68 -3.788535 3 C s 114 -3.776620 4 C dyy
340 -3.751453 15 H s 213 3.452281 8 C s
Vector 237 Occ=0.000000D+00 E= 2.743845D+00
MO Center= -1.5D+00, 1.3D+00, -8.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.932247 3 C s 97 -5.536214 4 C s
68 4.870907 3 C s 330 -4.495371 14 H s
83 4.443944 3 C dxy 114 4.354808 4 C dyy
213 -4.104566 8 C s 184 4.043051 7 C s
340 3.751073 15 H s 155 -3.648992 6 C s
Vector 238 Occ=0.000000D+00 E= 2.792711D+00
MO Center= 5.2D-01, -6.4D-01, 5.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.517761 10 S s 267 2.365864 10 S s
161 2.219746 6 C py 160 -2.060903 6 C px
126 1.961760 5 C s 360 -1.753870 17 H s
184 -1.554268 7 C s 242 1.539953 9 O s
73 -1.381650 3 C px 155 -1.359019 6 C s
Vector 239 Occ=0.000000D+00 E= 2.807810D+00
MO Center= 5.9D-01, -1.2D+00, 7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.609518 3 C s 126 -3.505750 5 C s
360 2.802561 17 H s 267 -2.649239 10 S s
184 2.552358 7 C s 157 2.350182 6 C py
217 -2.358812 8 C s 156 2.227618 6 C px
97 2.146438 4 C s 242 -1.937171 9 O s
Vector 240 Occ=0.000000D+00 E= 2.823222D+00
MO Center= -9.3D-01, -6.4D-01, -4.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.751695 9 O s 214 4.099318 8 C px
274 -3.592177 10 S s 217 3.137693 8 C s
330 -2.902129 14 H s 114 2.722880 4 C dyy
83 2.684343 3 C dxy 161 -2.635474 6 C py
160 2.545304 6 C px 228 2.549161 8 C dxy
Vector 241 Occ=0.000000D+00 E= 2.846962D+00
MO Center= -1.5D+00, 8.5D-03, -9.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.390368 9 O s 68 -7.607854 3 C s
214 5.934140 8 C px 228 -5.954740 8 C dxy
83 -5.411114 3 C dxy 184 -4.647879 7 C s
243 4.625851 9 O px 39 -4.441606 2 O s
159 -4.281502 6 C s 97 4.132072 4 C s
Vector 242 Occ=0.000000D+00 E= 2.987273D+00
MO Center= 8.0D-01, 3.8D-01, 5.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.551036 10 S s 14 -1.213954 1 C s
360 -1.210781 17 H s 157 -1.153722 6 C py
156 -1.127071 6 C px 161 1.117693 6 C py
96 1.043036 4 C pz 154 -0.978566 6 C pz
162 -0.956930 6 C pz 185 -0.905637 7 C px
Vector 243 Occ=0.000000D+00 E= 3.009489D+00
MO Center= 8.4D-01, 2.0D-01, 5.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.311757 10 S s 125 1.230357 5 C pz
155 1.085923 6 C s 340 -0.995382 15 H s
126 -0.968407 5 C s 121 -0.829222 5 C pz
170 0.792238 6 C dxy 183 -0.733673 7 C pz
97 0.675808 4 C s 123 -0.659359 5 C px
Vector 244 Occ=0.000000D+00 E= 3.021795D+00
MO Center= -1.6D+00, 2.0D+00, -9.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.772950 3 C s 300 -5.207667 11 H s
217 -5.092564 8 C s 188 -3.250517 7 C s
12 3.129604 1 C py 274 3.100678 10 S s
6 2.889754 1 C s 69 -2.868365 3 C px
97 2.637377 4 C s 10 -2.505676 1 C s
Vector 245 Occ=0.000000D+00 E= 3.040501D+00
MO Center= -4.2D-01, 1.9D-01, -2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.695594 3 C s 68 1.235695 3 C s
67 1.092774 3 C pz 300 -1.031018 11 H s
183 -0.927521 7 C pz 217 -0.884502 8 C s
160 -0.819440 6 C px 14 -0.807578 1 C s
340 -0.776769 15 H s 73 -0.753401 3 C px
Vector 246 Occ=0.000000D+00 E= 3.063291D+00
MO Center= -4.8D-01, -1.3D-02, -2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.251370 8 C pz 213 1.216737 8 C s
274 -1.211940 10 S s 72 1.195813 3 C s
330 1.166923 14 H s 340 1.168807 15 H s
99 -1.153928 4 C py 97 1.107632 4 C s
70 1.022832 3 C py 216 0.983717 8 C pz
Vector 247 Occ=0.000000D+00 E= 3.073936D+00
MO Center= -4.1D-01, 1.6D+00, -1.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 4.623526 14 H s 97 4.317601 4 C s
72 4.030516 3 C s 43 -3.710782 2 O s
70 3.639609 3 C py 99 -3.603559 4 C py
300 -3.402980 11 H s 39 -2.946003 2 O s
69 -2.937438 3 C px 213 2.826166 8 C s
Vector 248 Occ=0.000000D+00 E= 3.159454D+00
MO Center= -1.9D-01, 2.3D-01, -8.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.219183 8 C s 72 5.023485 3 C s
184 4.984647 7 C s 159 4.492240 6 C s
186 2.763234 7 C py 68 2.721524 3 C s
350 2.685265 16 H s 340 -2.518683 15 H s
213 -2.485204 8 C s 242 -2.494902 9 O s
Vector 249 Occ=0.000000D+00 E= 3.178218D+00
MO Center= 8.8D-02, -1.2D-01, 4.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.150425 7 C s 186 5.034727 7 C py
213 -4.991250 8 C s 68 4.354021 3 C s
214 -4.122239 8 C px 155 -3.938865 6 C s
39 3.766629 2 O s 350 3.765098 16 H s
72 2.754105 3 C s 216 -2.736694 8 C pz
Vector 250 Occ=0.000000D+00 E= 3.219502D+00
MO Center= -1.1D+00, 1.0D+00, -6.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.586034 3 C s 97 -5.978563 4 C s
39 4.236577 2 O s 10 4.118239 1 C s
99 4.101872 4 C py 217 -3.793842 8 C s
72 3.523157 3 C s 159 3.211812 6 C s
126 3.118428 5 C s 69 2.904247 3 C px
Vector 251 Occ=0.000000D+00 E= 3.238904D+00
MO Center= -5.6D-01, 7.6D-01, -2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.777399 3 C s 72 4.552157 3 C s
39 4.422884 2 O s 97 -4.060247 4 C s
217 -3.620780 8 C s 43 -3.036013 2 O s
10 2.393910 1 C s 99 2.295255 4 C py
126 2.294751 5 C s 188 -2.193934 7 C s
Vector 252 Occ=0.000000D+00 E= 3.282354D+00
MO Center= -6.5D-01, 6.6D-01, -4.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.618978 2 O s 320 2.934179 13 H s
10 -2.742582 1 C s 184 2.452059 7 C s
72 -2.010836 3 C s 14 1.357603 1 C s
213 -1.357238 8 C s 155 -1.298476 6 C s
310 1.242073 12 H s 6 -1.230346 1 C s
Vector 253 Occ=0.000000D+00 E= 3.287993D+00
MO Center= -6.9D-01, 6.4D-01, -3.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.165256 2 O s 10 -3.723575 1 C s
310 3.243784 12 H s 72 -2.748801 3 C s
320 2.705087 13 H s 242 2.315392 9 O s
246 -1.528520 9 O s 6 -1.503109 1 C s
14 1.500340 1 C s 101 -1.394400 4 C s
Vector 254 Occ=0.000000D+00 E= 3.292983D+00
MO Center= -9.0D-02, 4.6D-01, 1.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.009493 9 O s 184 -1.787851 7 C s
213 1.518941 8 C s 217 1.466285 8 C s
72 -1.421624 3 C s 97 1.353601 4 C s
155 1.267129 6 C s 126 -1.244786 5 C s
310 1.029601 12 H s 214 0.990780 8 C px
Vector 255 Occ=0.000000D+00 E= 3.304761D+00
MO Center= -1.9D+00, 1.4D+00, -1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.504879 7 C s 213 -3.804925 8 C s
126 3.257478 5 C s 155 -3.037904 6 C s
242 -3.023394 9 O s 97 -2.882809 4 C s
72 2.438120 3 C s 186 2.247543 7 C py
214 -1.763895 8 C px 217 -1.602819 8 C s
Vector 256 Occ=0.000000D+00 E= 3.311195D+00
MO Center= -1.4D+00, 1.1D+00, -6.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.487160 7 C s 242 -3.554156 9 O s
213 -3.407270 8 C s 126 3.216749 5 C s
155 -2.844353 6 C s 97 -2.572348 4 C s
72 2.176219 3 C s 186 2.127597 7 C py
274 -2.014925 10 S s 214 -1.809739 8 C px
Vector 257 Occ=0.000000D+00 E= 3.367692D+00
MO Center= -1.4D-01, 2.5D-01, -5.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.793336 5 C s 97 -6.739908 4 C s
184 4.562139 7 C s 68 4.308187 3 C s
99 3.737597 4 C py 72 3.119463 3 C s
127 -3.066603 5 C px 330 -2.662096 14 H s
122 -2.588413 5 C s 93 2.365593 4 C s
Vector 258 Occ=0.000000D+00 E= 3.417529D+00
MO Center= -9.6D-01, 4.8D-01, -5.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.278864 9 O s 213 2.769787 8 C s
155 -2.530913 6 C s 310 -2.441157 12 H s
320 -2.422145 13 H s 340 2.168896 15 H s
39 -1.956348 2 O s 6 1.906896 1 C s
14 -1.786882 1 C s 97 -1.735613 4 C s
Vector 259 Occ=0.000000D+00 E= 3.446652D+00
MO Center= -4.8D-01, 6.2D-01, -2.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.544380 8 C s 126 -2.120794 5 C s
242 1.747246 9 O s 159 -1.637255 6 C s
184 -1.612473 7 C s 155 1.400450 6 C s
274 1.240707 10 S s 186 -1.007059 7 C py
320 -0.917880 13 H s 216 0.878583 8 C pz
Vector 260 Occ=0.000000D+00 E= 3.458420D+00
MO Center= -2.8D-02, 3.3D-01, 2.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.227984 9 O s 155 4.777222 6 C s
184 -3.954078 7 C s 213 3.392495 8 C s
186 -3.081629 7 C py 214 2.119161 8 C px
39 1.953389 2 O s 68 -1.749060 3 C s
157 1.705822 6 C py 97 -1.567900 4 C s
Vector 261 Occ=0.000000D+00 E= 3.473954D+00
MO Center= 3.6D-01, 2.9D-01, 2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.577306 6 C s 217 -4.449909 8 C s
72 4.123506 3 C s 155 -4.125515 6 C s
126 3.872089 5 C s 213 -2.979669 8 C s
74 -2.641757 3 C py 68 2.411579 3 C s
330 -2.244687 14 H s 188 -2.205763 7 C s
Vector 262 Occ=0.000000D+00 E= 3.485899D+00
MO Center= -1.8D-01, 6.4D-01, -7.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.965215 3 C s 217 -6.746473 8 C s
97 -5.855174 4 C s 159 5.463026 6 C s
155 -3.462165 6 C s 188 -3.362897 7 C s
74 -3.292845 3 C py 340 2.496741 15 H s
184 1.970105 7 C s 93 1.846921 4 C s
Vector 263 Occ=0.000000D+00 E= 3.491996D+00
MO Center= 7.5D-03, -1.7D-01, 1.9D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.325968 6 C s 242 2.063295 9 O s
68 -1.394511 3 C s 217 1.389536 8 C s
72 -1.346740 3 C s 196 -0.982800 7 C dyz
185 -0.952901 7 C px 213 -0.948489 8 C s
39 0.858331 2 O s 202 0.845374 7 C dyz
Vector 264 Occ=0.000000D+00 E= 3.499257D+00
MO Center= -2.9D-01, 5.2D-02, -1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.210926 6 C s 68 -7.416258 3 C s
242 6.211470 9 O s 97 5.054020 4 C s
184 -3.454494 7 C s 10 -2.660006 1 C s
69 -2.337041 3 C px 98 -2.233565 4 C px
127 2.214949 5 C px 217 2.114223 8 C s
Vector 265 Occ=0.000000D+00 E= 3.519678D+00
MO Center= -3.4D-01, 4.5D-01, -1.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.850647 4 C s 184 -3.630020 7 C s
242 3.478730 9 O s 213 2.799686 8 C s
10 -2.401913 1 C s 246 -1.865997 9 O s
69 -1.584961 3 C px 155 -1.307698 6 C s
171 -1.266210 6 C dxz 256 -1.200132 9 O dxx
Vector 266 Occ=0.000000D+00 E= 3.547828D+00
MO Center= 5.0D-02, 7.2D-01, 7.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.210160 4 C s 213 -2.846356 8 C s
159 2.469370 6 C s 350 2.423265 16 H s
39 -2.239470 2 O s 215 -2.181688 8 C py
217 -2.147214 8 C s 127 2.131102 5 C px
99 -2.108192 4 C py 341 -1.782059 15 H s
Vector 267 Occ=0.000000D+00 E= 3.552448D+00
MO Center= 3.0D-03, 2.4D-01, 2.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -1.848624 8 C s 184 1.823082 7 C s
242 -1.630717 9 O s 214 -1.363850 8 C px
186 0.925135 7 C py 159 0.875035 6 C s
156 0.791507 6 C px 70 -0.769994 3 C py
274 -0.705823 10 S s 69 0.678983 3 C px
Vector 268 Occ=0.000000D+00 E= 3.569148D+00
MO Center= -4.7D-01, 7.5D-01, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.715889 7 C s 97 4.347248 4 C s
213 3.577307 8 C s 155 3.486396 6 C s
68 -3.359960 3 C s 242 3.251267 9 O s
214 2.597800 8 C px 186 -2.260807 7 C py
126 -2.003754 5 C s 69 -1.655642 3 C px
Vector 269 Occ=0.000000D+00 E= 3.571658D+00
MO Center= -1.6D-01, 1.4D-01, -7.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.963820 7 C s 242 -6.604016 9 O s
213 -6.015487 8 C s 97 -5.765787 4 C s
214 -5.458206 8 C px 186 5.360710 7 C py
155 -5.107398 6 C s 68 3.659090 3 C s
216 -3.633900 8 C pz 159 -2.863718 6 C s
Vector 270 Occ=0.000000D+00 E= 3.579317D+00
MO Center= -2.3D-01, 2.9D-01, -1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.754997 4 C s 71 -0.981297 3 C pz
225 -0.902102 8 C dyz 72 0.896900 3 C s
80 0.879007 3 C dyz 231 0.868925 8 C dyz
98 -0.727874 4 C px 10 -0.711931 1 C s
184 -0.707828 7 C s 202 -0.644541 7 C dyz
Vector 271 Occ=0.000000D+00 E= 3.623289D+00
MO Center= 1.8D-01, 2.0D-02, 1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.464201 5 C s 97 -4.530120 4 C s
213 -3.723145 8 C s 39 3.587390 2 O s
155 -2.806386 6 C s 70 -2.406403 3 C py
214 -2.400483 8 C px 159 -2.169036 6 C s
242 -2.136485 9 O s 122 -1.932580 5 C s
Vector 272 Occ=0.000000D+00 E= 3.639849D+00
MO Center= -1.5D+00, 1.3D+00, -8.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.843562 8 C s 126 -8.145506 5 C s
39 -7.994771 2 O s 155 6.599249 6 C s
184 -6.467156 7 C s 68 -6.328454 3 C s
97 5.976398 4 C s 242 5.754886 9 O s
99 -4.536169 4 C py 70 4.329572 3 C py
Vector 273 Occ=0.000000D+00 E= 3.684419D+00
MO Center= -1.2D+00, 7.0D-01, -6.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.876953 8 C s 126 -4.943868 5 C s
39 4.334278 2 O s 155 4.021141 6 C s
68 -3.505052 3 C s 184 -3.108837 7 C s
159 2.834530 6 C s 350 -2.846310 16 H s
97 2.494110 4 C s 217 -2.418414 8 C s
Vector 274 Occ=0.000000D+00 E= 3.691352D+00
MO Center= -2.0D+00, 1.4D+00, -1.2D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.023195 8 C s 310 -3.378668 12 H s
9 2.549820 1 C pz 320 2.461047 13 H s
126 -2.258802 5 C s 70 2.114083 3 C py
155 1.885868 6 C s 28 -1.866437 1 C dyz
184 -1.863701 7 C s 13 1.818865 1 C pz
Vector 275 Occ=0.000000D+00 E= 3.699631D+00
MO Center= -1.8D-01, 1.4D-01, -8.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.258779 6 C s 70 -4.753650 3 C py
39 3.950166 2 O s 217 -3.590240 8 C s
74 -3.332479 3 C py 43 3.280646 2 O s
157 2.899204 6 C py 242 -2.638460 9 O s
102 -2.491737 4 C px 99 2.474128 4 C py
Vector 276 Occ=0.000000D+00 E= 3.711220D+00
MO Center= 2.5D-01, 2.0D-01, 1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.943118 6 C s 126 0.899788 5 C s
232 -0.842162 8 C dzz 213 0.836217 8 C s
115 -0.828583 4 C dyz 39 0.798542 2 O s
229 -0.794851 8 C dxz 310 0.784324 12 H s
129 -0.710510 5 C pz 202 0.699718 7 C dyz
Vector 277 Occ=0.000000D+00 E= 3.719266D+00
MO Center= 1.5D-01, 1.5D-01, 1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.208590 8 C dxy 155 -1.015427 6 C s
70 0.964993 3 C py 68 0.845715 3 C s
138 0.830835 5 C dyz 225 0.796627 8 C dyz
83 0.756520 3 C dxy 222 -0.727449 8 C dxy
231 -0.722539 8 C dyz 157 -0.706120 6 C py
Vector 278 Occ=0.000000D+00 E= 3.740853D+00
MO Center= 5.3D-02, 3.8D-01, 7.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.035116 4 C s 68 14.365220 3 C s
126 10.783224 5 C s 155 -9.400498 6 C s
184 7.493048 7 C s 99 5.603561 4 C py
213 -5.488601 8 C s 69 5.087772 3 C px
214 -4.564556 8 C px 127 -4.155128 5 C px
Vector 279 Occ=0.000000D+00 E= 3.762498D+00
MO Center= 2.2D-01, 1.0D-01, 1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.584682 3 C s 97 -4.675370 4 C s
213 -3.572302 8 C s 126 2.835614 5 C s
155 -2.554831 6 C s 184 2.487817 7 C s
186 1.992747 7 C py 10 1.574459 1 C s
242 -1.480091 9 O s 98 1.468298 4 C px
Vector 280 Occ=0.000000D+00 E= 3.767264D+00
MO Center= -1.1D-01, 3.2D-01, -3.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.870437 3 C s 155 3.634600 6 C s
184 -3.575746 7 C s 217 -2.782225 8 C s
68 2.747787 3 C s 10 2.217240 1 C s
160 -1.898099 6 C px 126 -1.863239 5 C s
330 -1.825821 14 H s 188 -1.790831 7 C s
Vector 281 Occ=0.000000D+00 E= 3.775645D+00
MO Center= -2.5D-02, 4.0D-01, 3.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.624636 6 C s 126 7.294181 5 C s
157 -2.906885 6 C py 72 -2.758667 3 C s
184 2.500620 7 C s 217 2.472063 8 C s
97 -2.403152 4 C s 159 -2.405586 6 C s
128 -2.321148 5 C py 127 -2.258358 5 C px
Vector 282 Occ=0.000000D+00 E= 3.783576D+00
MO Center= -3.4D-02, 3.5D-01, 4.7D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.973728 6 C s 126 11.503720 5 C s
97 -7.175865 4 C s 184 7.035433 7 C s
68 6.877320 3 C s 213 -5.563332 8 C s
157 -4.142634 6 C py 99 4.121036 4 C py
72 -3.977957 3 C s 186 3.853310 7 C py
Vector 283 Occ=0.000000D+00 E= 3.825552D+00
MO Center= -9.0D-02, 5.5D-01, -1.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.600416 8 C s 68 -5.372958 3 C s
184 -5.040937 7 C s 340 -4.243249 15 H s
217 -3.943223 8 C s 330 3.947231 14 H s
39 -3.600028 2 O s 155 3.266652 6 C s
10 2.894834 1 C s 70 2.863657 3 C py
Vector 284 Occ=0.000000D+00 E= 3.851185D+00
MO Center= -1.3D+00, 9.3D-01, -7.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.824112 2 O s 72 5.645910 3 C s
155 -5.347172 6 C s 68 5.254433 3 C s
126 5.211488 5 C s 184 5.205266 7 C s
213 -5.189281 8 C s 97 -4.583853 4 C s
70 -4.125924 3 C py 242 -4.058622 9 O s
Vector 285 Occ=0.000000D+00 E= 3.861058D+00
MO Center= -1.8D-01, 3.2D-01, -5.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.998338 3 C s 213 -6.001117 8 C s
155 -5.278984 6 C s 126 5.238986 5 C s
184 5.054812 7 C s 97 -4.380022 4 C s
72 3.804367 3 C s 39 3.319732 2 O s
214 -2.982666 8 C px 70 -2.786826 3 C py
Vector 286 Occ=0.000000D+00 E= 3.893968D+00
MO Center= 9.6D-02, -2.7D-01, 3.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.913882 8 C s 126 -5.605796 5 C s
68 -5.346354 3 C s 70 4.937676 3 C py
97 4.868667 4 C s 155 4.752002 6 C s
217 4.090331 8 C s 184 -4.037303 7 C s
274 -3.330938 10 S s 39 -3.277683 2 O s
Vector 287 Occ=0.000000D+00 E= 3.901662D+00
MO Center= 1.3D+00, -2.2D+00, 1.6D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.669966 8 C s 159 6.372165 6 C s
184 4.693619 7 C s 217 -4.660205 8 C s
68 4.317920 3 C s 97 -4.057781 4 C s
155 -3.435292 6 C s 126 3.255607 5 C s
101 -2.863889 4 C s 74 -2.379816 3 C py
Vector 288 Occ=0.000000D+00 E= 3.918113D+00
MO Center= 3.8D-01, -1.8D-01, 4.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -2.533244 10 S s 126 2.419665 5 C s
160 1.799514 6 C px 157 -1.726276 6 C py
159 1.650764 6 C s 274 -1.619221 10 S s
161 -1.574851 6 C py 266 -1.417864 10 S s
231 -1.278349 8 C dyz 144 1.116996 5 C dyz
Vector 289 Occ=0.000000D+00 E= 3.927649D+00
MO Center= 3.9D-01, -5.1D-01, 4.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.772880 10 S s 68 3.037409 3 C s
266 2.449895 10 S s 184 1.953059 7 C s
159 -1.790692 6 C s 213 -1.774309 8 C s
14 -1.556082 1 C s 160 -1.532262 6 C px
157 1.441882 6 C py 128 1.354712 5 C py
Vector 290 Occ=0.000000D+00 E= 3.954380D+00
MO Center= 5.5D-01, -3.6D-01, 4.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.951049 8 C s 184 -3.536088 7 C s
217 3.534882 8 C s 14 -2.671575 1 C s
155 2.669892 6 C s 122 2.563960 5 C s
143 2.495395 5 C dyy 98 -2.377998 4 C px
156 -2.288931 6 C px 274 -2.276770 10 S s
Vector 291 Occ=0.000000D+00 E= 3.967083D+00
MO Center= -2.6D+00, 1.8D+00, -1.5D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.290041 8 C s 159 -0.996034 6 C s
161 -0.798581 6 C py 199 -0.779996 7 C dxy
274 -0.754291 10 S s 185 -0.717468 7 C px
160 0.694185 6 C px 103 -0.642948 4 C py
305 -0.639787 11 H pz 188 0.627095 7 C s
Vector 292 Occ=0.000000D+00 E= 3.977916D+00
MO Center= -2.1D-01, 3.7D-01, 1.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.826759 3 C s 213 -8.955989 8 C s
155 -6.838121 6 C s 184 6.793434 7 C s
97 -6.700436 4 C s 126 6.091572 5 C s
70 -4.597456 3 C py 214 -4.318340 8 C px
242 -3.813298 9 O s 186 3.671227 7 C py
Vector 293 Occ=0.000000D+00 E= 3.989955D+00
MO Center= -4.7D-01, -1.9D-01, -1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 3.856976 8 C py 126 3.214922 5 C s
10 3.108130 1 C s 184 3.008771 7 C s
70 2.955513 3 C py 155 -2.695909 6 C s
97 -2.053337 4 C s 14 2.012640 1 C s
185 -2.006488 7 C px 39 -1.804229 2 O s
Vector 294 Occ=0.000000D+00 E= 4.027877D+00
MO Center= 8.8D-02, -4.4D-01, 4.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.311227 5 C s 155 -3.499905 6 C s
242 3.111510 9 O s 97 -2.782185 4 C s
127 -2.104202 5 C px 266 2.052056 10 S s
170 1.964193 6 C dxy 172 1.796692 6 C dyy
199 1.793032 7 C dxy 267 1.796131 10 S s
Vector 295 Occ=0.000000D+00 E= 4.087887D+00
MO Center= -2.7D+00, 1.5D+00, -1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.081143 10 S s 217 0.983700 8 C s
160 0.801606 6 C px 323 -0.774729 13 H px
161 -0.656737 6 C py 326 0.653045 13 H px
68 0.649077 3 C s 318 -0.637496 12 H pz
267 -0.605072 10 S s 188 0.598539 7 C s
Vector 296 Occ=0.000000D+00 E= 4.101278D+00
MO Center= -4.9D-01, 8.0D-01, -2.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.296224 3 C s 155 6.032274 6 C s
68 -5.418701 3 C s 213 5.380377 8 C s
217 -4.835896 8 C s 184 -4.709179 7 C s
126 -3.675428 5 C s 101 3.633117 4 C s
188 -3.444663 7 C s 97 3.415724 4 C s
Vector 297 Occ=0.000000D+00 E= 4.122821D+00
MO Center= 5.5D-01, 9.6D-01, 3.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -9.727077 8 C s 68 9.517218 3 C s
155 -9.088570 6 C s 184 7.951944 7 C s
126 6.965984 5 C s 97 -6.241046 4 C s
70 -4.084340 3 C py 215 -3.293793 8 C py
72 3.230971 3 C s 83 -3.184691 3 C dxy
Vector 298 Occ=0.000000D+00 E= 4.126040D+00
MO Center= 4.1D-01, 9.2D-01, 3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.368629 3 C s 155 -8.250420 6 C s
213 -8.105096 8 C s 184 7.185897 7 C s
126 6.109438 5 C s 97 -5.614729 4 C s
70 -3.282087 3 C py 83 -2.793821 3 C dxy
215 -2.773337 8 C py 99 2.553466 4 C py
Vector 299 Occ=0.000000D+00 E= 4.162481D+00
MO Center= 5.5D-01, -8.7D-01, 3.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.686844 3 C s 213 -4.502263 8 C s
155 -4.360611 6 C s 184 3.688614 7 C s
126 3.253224 5 C s 97 -2.746472 4 C s
70 -1.987075 3 C py 214 -1.528789 8 C px
186 1.506400 7 C py 99 1.495075 4 C py
Vector 300 Occ=0.000000D+00 E= 4.173196D+00
MO Center= 8.8D-01, 4.0D-01, 5.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.998524 6 C px 274 -0.781830 10 S s
267 -0.730268 10 S s 217 0.677024 8 C s
266 -0.640883 10 S s 184 0.593187 7 C s
335 -0.587419 14 H pz 345 0.582689 15 H pz
97 -0.571325 4 C s 355 0.573438 16 H pz
Vector 301 Occ=0.000000D+00 E= 4.192708D+00
MO Center= -8.1D-01, 9.7D-01, -4.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.546202 3 C s 155 -3.574918 6 C s
97 -3.188004 4 C s 64 -2.659729 3 C s
126 2.550851 5 C s 151 2.308329 6 C s
184 2.211391 7 C s 180 -2.168088 7 C s
274 -2.171430 10 S s 72 2.074559 3 C s
Vector 302 Occ=0.000000D+00 E= 4.226070D+00
MO Center= -4.1D-01, 5.6D-01, -2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.049594 4 C s 184 -8.940284 7 C s
155 7.001201 6 C s 126 -6.111749 5 C s
68 -5.278684 3 C s 213 5.029323 8 C s
114 -4.284485 4 C dyy 330 4.204291 14 H s
93 -3.428073 4 C s 340 -3.029960 15 H s
Vector 303 Occ=0.000000D+00 E= 4.243639D+00
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.035969 4 C s 126 -1.919577 5 C s
68 -1.832834 3 C s 184 -1.640233 7 C s
340 -1.581945 15 H s 10 -1.558283 1 C s
155 1.419535 6 C s 114 -1.249467 4 C dyy
159 1.210783 6 C s 213 1.200693 8 C s
Vector 304 Occ=0.000000D+00 E= 4.261656D+00
MO Center= -3.5D-01, 1.7D-01, -1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.241323 5 C s 97 -6.221516 4 C s
155 -5.870340 6 C s 184 4.680622 7 C s
159 4.378130 6 C s 213 -3.549289 8 C s
217 -2.729710 8 C s 68 2.623821 3 C s
122 -2.573514 5 C s 170 2.149051 6 C dxy
Vector 305 Occ=0.000000D+00 E= 4.275457D+00
MO Center= -6.0D-01, 5.7D-01, -2.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.101744 5 C s 97 -4.887810 4 C s
155 -3.728485 6 C s 122 -3.449728 5 C s
340 3.435293 15 H s 68 3.308052 3 C s
350 -3.206175 16 H s 201 2.759693 7 C dyy
213 -2.648598 8 C s 140 -2.568045 5 C dxx
Vector 306 Occ=0.000000D+00 E= 4.289799D+00
MO Center= 6.6D-02, -7.9D-02, 2.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.822155 6 C s 217 -4.239142 8 C s
242 -3.003189 9 O s 267 -2.868221 10 S s
184 2.816455 7 C s 266 -2.757724 10 S s
72 2.604261 3 C s 74 -2.482570 3 C py
155 -2.414811 6 C s 68 -2.228503 3 C s
Vector 307 Occ=0.000000D+00 E= 4.305267D+00
MO Center= -1.3D+00, 7.4D-01, -7.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.739111 6 C s 217 4.756037 8 C s
97 4.419330 4 C s 126 -4.161647 5 C s
72 -3.428049 3 C s 350 2.556146 16 H s
330 2.507416 14 H s 114 -2.475091 4 C dyy
188 2.462677 7 C s 39 -2.415607 2 O s
Vector 308 Occ=0.000000D+00 E= 4.322768D+00
MO Center= 1.1D+00, -1.8D-01, 9.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.585571 7 C s 97 -4.846275 4 C s
68 3.824107 3 C s 213 -3.393387 8 C s
266 3.095715 10 S s 267 3.057796 10 S s
159 2.540053 6 C s 161 2.542807 6 C py
340 -2.293613 15 H s 217 -2.239541 8 C s
Vector 309 Occ=0.000000D+00 E= 4.359128D+00
MO Center= 4.5D-01, -6.3D-02, 3.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.191096 6 C s 126 7.736373 5 C s
184 6.492987 7 C s 97 -5.706440 4 C s
213 -5.265392 8 C s 180 -4.804679 7 C s
93 4.694488 4 C s 122 -4.700037 5 C s
72 4.580384 3 C s 151 4.588145 6 C s
Vector 310 Occ=0.000000D+00 E= 4.396046D+00
MO Center= -3.0D-01, -3.2D-02, -1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.519150 6 C s 217 4.248340 8 C s
159 -3.926652 6 C s 39 3.782478 2 O s
70 -2.958308 3 C py 213 -2.880643 8 C s
184 -2.480158 7 C s 72 -2.441325 3 C s
340 -2.258912 15 H s 185 -2.239048 7 C px
Vector 311 Occ=0.000000D+00 E= 4.428435D+00
MO Center= -1.8D+00, 1.0D+00, -9.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.392826 1 C s 155 3.947462 6 C s
72 3.451963 3 C s 39 -3.081079 2 O s
43 -3.085111 2 O s 14 2.641127 1 C s
126 -2.387394 5 C s 215 2.357162 8 C py
101 2.102350 4 C s 130 -1.891741 5 C s
Vector 312 Occ=0.000000D+00 E= 4.468185D+00
MO Center= 2.1D-01, 1.2D-01, 2.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.333039 4 C s 217 -5.851780 8 C s
72 5.821482 3 C s 68 -5.720435 3 C s
155 -3.397232 6 C s 93 -3.326916 4 C s
188 -3.080345 7 C s 201 3.077632 7 C dyy
340 -3.060619 15 H s 350 -2.888359 16 H s
Vector 313 Occ=0.000000D+00 E= 4.491455D+00
MO Center= 8.0D-01, 1.1D+00, 5.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -5.755924 5 C py 98 5.708643 4 C px
184 -5.135720 7 C s 70 4.880010 3 C py
72 -3.776525 3 C s 100 3.649755 4 C pz
156 -3.588171 6 C px 157 -3.599067 6 C py
185 -3.195235 7 C px 215 2.960099 8 C py
Vector 314 Occ=0.000000D+00 E= 4.554212D+00
MO Center= -6.0D-02, -5.0D-01, -5.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.562579 8 C s 340 -5.141367 15 H s
142 4.504924 5 C dxz 72 4.331430 3 C s
159 -4.161783 6 C s 114 -3.825946 4 C dyy
330 3.805786 14 H s 141 3.410059 5 C dxy
101 3.314828 4 C s 185 3.218265 7 C px
Vector 315 Occ=0.000000D+00 E= 4.586426D+00
MO Center= 3.2D-01, -6.6D-03, 2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 4.458967 14 H s 114 -3.888015 4 C dyy
155 3.787379 6 C s 72 -3.400166 3 C s
340 -3.217136 15 H s 170 -3.129303 6 C dxy
215 3.070612 8 C py 69 2.852581 3 C px
83 -2.824274 3 C dxy 97 -2.824137 4 C s
Vector 316 Occ=0.000000D+00 E= 4.646850D+00
MO Center= -1.4D+00, 1.1D+00, -8.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.324460 8 C s 83 3.842021 3 C dxy
70 3.818181 3 C py 10 3.682961 1 C s
228 3.054390 8 C dxy 215 2.968272 8 C py
230 -2.969456 8 C dyy 72 2.605738 3 C s
170 -2.493112 6 C dxy 198 2.459944 7 C dxx
Vector 317 Occ=0.000000D+00 E= 4.725585D+00
MO Center= -7.0D-01, 1.0D+00, -3.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.522835 3 C s 83 -4.839129 3 C dxy
230 4.744326 8 C dyy 93 4.421381 4 C s
122 -4.058325 5 C s 98 3.884428 4 C px
209 3.874762 8 C s 97 -3.827255 4 C s
64 -3.619095 3 C s 128 -3.617885 5 C py
Vector 318 Occ=0.000000D+00 E= 4.880607D+00
MO Center= 4.0D-01, 5.6D-01, 2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.266203 3 C s 217 -5.834833 8 C s
97 4.740988 4 C s 159 3.460926 6 C s
188 -3.280265 7 C s 184 -3.181906 7 C s
350 2.971670 16 H s 83 2.751970 3 C dxy
330 -2.449609 14 H s 228 2.388519 8 C dxy
Vector 319 Occ=0.000000D+00 E= 4.931100D+00
MO Center= 3.0D-01, 6.6D-02, 2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.578883 15 H s 68 3.652148 3 C s
142 -3.471780 5 C dxz 141 -3.076994 5 C dxy
330 -2.734694 14 H s 114 2.456367 4 C dyy
126 -2.323060 5 C s 43 -2.274143 2 O s
155 -2.181281 6 C s 213 2.132013 8 C s
Vector 320 Occ=0.000000D+00 E= 5.131516D+00
MO Center= 4.0D-01, 9.0D-04, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.735727 6 C s 217 -3.479070 8 C s
74 -2.577664 3 C py 161 2.355001 6 C py
103 2.314951 4 C py 68 2.285990 3 C s
201 2.250118 7 C dyy 274 2.201159 10 S s
170 2.062866 6 C dxy 190 -2.026455 7 C py
Vector 321 Occ=0.000000D+00 E= 5.172057D+00
MO Center= -2.6D+00, 1.6D+00, -1.5D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.184736 1 C pz 22 -1.110295 1 C dyz
72 -1.082349 3 C s 310 -0.818058 12 H s
325 0.733490 13 H pz 320 0.710109 13 H s
217 0.644204 8 C s 7 -0.628509 1 C px
19 0.619698 1 C dxy 313 -0.581294 12 H px
Vector 322 Occ=0.000000D+00 E= 5.207574D+00
MO Center= -1.5D+00, 2.0D+00, -9.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.441479 3 C s 38 1.274889 2 O pz
42 -1.019141 2 O pz 34 -0.995835 2 O pz
217 -0.992782 8 C s 75 -0.721263 3 C pz
188 -0.717582 7 C s 36 -0.704074 2 O px
160 -0.670091 6 C px 213 0.672538 8 C s
Vector 323 Occ=0.000000D+00 E= 5.230154D+00
MO Center= -2.5D+00, 2.1D+00, -1.4D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.701852 3 C py 39 -1.618734 2 O s
8 -1.505643 1 C py 213 1.392955 8 C s
300 1.152786 11 H s 68 -1.121268 3 C s
215 1.106565 8 C py 16 1.031848 1 C py
304 -0.890104 11 H py 19 0.851915 1 C dxy
Vector 324 Occ=0.000000D+00 E= 5.235947D+00
MO Center= 4.0D-01, -3.3D-01, 2.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.941902 3 C s 217 -2.642135 8 C s
188 -1.829422 7 C s 219 -1.466048 8 C py
182 -1.437456 7 C py 101 1.411931 4 C s
131 1.309814 5 C px 94 -1.210554 4 C px
211 -1.208963 8 C py 112 1.187300 4 C dxy
Vector 325 Occ=0.000000D+00 E= 5.302455D+00
MO Center= -2.8D-01, 5.4D-01, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.006321 3 C s 217 -2.786660 8 C s
114 2.721406 4 C dyy 142 -2.139401 5 C dxz
340 2.135190 15 H s 330 -1.987617 14 H s
140 -1.967145 5 C dxx 83 1.851011 3 C dxy
188 -1.773008 7 C s 93 1.539880 4 C s
Vector 326 Occ=0.000000D+00 E= 5.307746D+00
MO Center= -1.0D+00, 9.4D-02, -6.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.554620 3 C s 217 -2.203361 8 C s
114 2.104028 4 C dyy 142 -1.720164 5 C dxz
83 1.678826 3 C dxy 340 1.627736 15 H s
330 -1.551152 14 H s 213 1.479066 8 C s
140 -1.433744 5 C dxx 184 -1.423959 7 C s
Vector 327 Occ=0.000000D+00 E= 5.362111D+00
MO Center= 3.3D-01, 2.0D-03, 2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.007631 3 C s 217 -3.347259 8 C s
124 2.591028 5 C py 112 2.057262 4 C dxy
188 -2.018133 7 C s 153 1.876363 6 C py
94 -1.798162 4 C px 97 -1.760315 4 C s
181 1.741646 7 C px 101 1.719322 4 C s
Vector 328 Occ=0.000000D+00 E= 5.628110D+00
MO Center= -1.6D+00, 1.4D-02, -1.0D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.236031 3 C py 72 3.483475 3 C s
215 3.259447 8 C py 217 -2.997904 8 C s
10 2.868022 1 C s 43 -2.288628 2 O s
159 2.105103 6 C s 99 -1.911643 4 C py
228 1.878401 8 C dxy 185 -1.853004 7 C px
Vector 329 Occ=0.000000D+00 E= 5.718357D+00
MO Center= -1.4D+00, 1.4D+00, -8.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.393649 4 C s 215 -3.452570 8 C py
69 -3.270851 3 C px 126 -3.011151 5 C s
184 -2.606924 7 C s 185 2.211270 7 C px
71 -2.155371 3 C pz 155 2.042167 6 C s
213 1.892117 8 C s 98 -1.833247 4 C px
Vector 330 Occ=0.000000D+00 E= 6.085529D+00
MO Center= -1.2D+00, 1.8D+00, -7.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.883861 8 C s 97 3.407481 4 C s
83 2.744659 3 C dxy 70 2.717746 3 C py
184 -2.723307 7 C s 68 -2.551421 3 C s
214 2.318144 8 C px 126 -1.954443 5 C s
159 1.819120 6 C s 86 1.747419 3 C dyz
Vector 331 Occ=0.000000D+00 E= 6.489073D+00
MO Center= -1.6D+00, -4.5D-01, -1.0D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.637124 4 C s 68 4.506569 3 C s
184 4.267104 7 C s 72 -3.839546 3 C s
155 -3.651175 6 C s 217 3.309957 8 C s
126 3.286686 5 C s 213 -3.266747 8 C s
229 -3.011507 8 C dxz 83 -2.940300 3 C dxy
Vector 332 Occ=0.000000D+00 E= 7.049482D+00
MO Center= -1.9D+00, -5.7D-01, -1.2D+00, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 1.563490 9 O dyz 251 -0.919409 9 O dxy
260 -0.823879 9 O dyz 257 0.475729 9 O dxy
159 0.447173 6 C s 231 0.442150 8 C dyz
10 0.426187 1 C s 217 -0.353442 8 C s
252 -0.349626 9 O dxz 14 0.330475 1 C s
Vector 333 Occ=0.000000D+00 E= 7.121274D+00
MO Center= -1.4D+00, 1.8D+00, -9.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.592055 2 O dyz 57 -1.038452 2 O dyz
48 -0.985111 2 O dxy 72 0.742667 3 C s
54 0.620466 2 O dxy 213 -0.606269 8 C s
28 0.565362 1 C dyz 217 -0.494004 8 C s
70 -0.446769 3 C py 39 0.410796 2 O s
Vector 334 Occ=0.000000D+00 E= 7.192835D+00
MO Center= -1.9D+00, -6.0D-01, -1.2D+00, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.874452 1 C s 230 1.743607 8 C dyy
83 -1.706672 3 C dxy 228 -1.343307 8 C dxy
64 -1.110021 3 C s 97 -1.105150 4 C s
43 -1.056875 2 O s 198 -1.046210 7 C dxx
86 -1.033232 3 C dyz 68 1.027683 3 C s
Vector 335 Occ=0.000000D+00 E= 7.199741D+00
MO Center= -1.4D+00, 1.8D+00, -9.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.964180 2 O dxz 47 -0.814374 2 O dxx
52 0.798860 2 O dzz 55 -0.671970 2 O dxz
58 -0.580839 2 O dzz 53 0.570176 2 O dxx
86 0.570128 3 C dyz 254 0.419357 9 O dyz
70 -0.412597 3 C py 26 -0.378546 1 C dxz
Vector 336 Occ=0.000000D+00 E= 7.285875D+00
MO Center= -1.8D+00, -1.5D-01, -1.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -0.800958 9 O dzz 250 0.776813 9 O dxx
252 -0.703235 9 O dxz 261 0.593033 9 O dzz
256 -0.560316 9 O dxx 258 0.508282 9 O dxz
51 -0.499394 2 O dyz 254 -0.451790 9 O dyz
227 -0.449040 8 C dxx 86 0.420075 3 C dyz
Vector 337 Occ=0.000000D+00 E= 7.319278D+00
MO Center= -1.4D+00, 2.0D+00, -8.6D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.402354 2 O s 97 -2.527513 4 C s
41 -1.748818 2 O py 93 1.605786 4 C s
84 -1.561188 3 C dxz 82 -1.461013 3 C dxx
64 -1.313896 3 C s 114 1.211385 4 C dyy
69 1.189842 3 C px 126 1.182980 5 C s
Vector 338 Occ=0.000000D+00 E= 7.516712D+00
MO Center= -1.9D+00, -3.7D-01, -1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.214561 3 C s 228 2.070616 8 C dxy
215 -1.479991 8 C py 231 1.369809 8 C dyz
10 -1.057404 1 C s 251 -1.025991 9 O dxy
83 0.973675 3 C dxy 257 0.960581 9 O dxy
69 -0.928071 3 C px 244 0.898373 9 O py
Vector 339 Occ=0.000000D+00 E= 7.621426D+00
MO Center= -1.8D+00, 1.5D-01, -1.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.765323 9 O s 184 -4.231423 7 C s
68 -3.241124 3 C s 214 3.155892 8 C px
155 2.221898 6 C s 97 2.121013 4 C s
213 2.101009 8 C s 227 -2.064822 8 C dxx
216 2.044267 8 C pz 180 1.970370 7 C s
Vector 340 Occ=0.000000D+00 E= 7.699691D+00
MO Center= -1.5D+00, 1.6D+00, -9.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.126102 9 O s 39 -2.835202 2 O s
85 2.254659 3 C dyy 68 -2.161572 3 C s
209 -2.156906 8 C s 213 2.121489 8 C s
184 -2.101968 7 C s 97 2.008041 4 C s
230 -1.849272 8 C dyy 214 1.682706 8 C px
Vector 341 Occ=0.000000D+00 E= 7.746223D+00
MO Center= -1.5D+00, 1.6D+00, -9.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -4.957721 9 O s 213 -4.922616 8 C s
68 4.853805 3 C s 184 4.101233 7 C s
39 3.748505 2 O s 70 -3.750737 3 C py
214 -3.418701 8 C px 97 -3.316530 4 C s
64 -2.462576 3 C s 155 -2.414958 6 C s
Vector 342 Occ=0.000000D+00 E= 8.764175D+00
MO Center= 8.2D-01, -9.7D-03, 5.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.050147 6 C s 122 3.950539 5 C s
93 2.933765 4 C s 155 2.886425 6 C s
180 2.841449 7 C s 126 2.825409 5 C s
68 2.429703 3 C s 184 2.018253 7 C s
163 -1.869321 6 C dxx 168 -1.875748 6 C dzz
Vector 343 Occ=0.000000D+00 E= 8.879603D+00
MO Center= 2.1D-01, 4.3D-01, 1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.336167 3 C s 93 4.339829 4 C s
180 -3.350762 7 C s 155 -3.028052 6 C s
64 2.933516 3 C s 72 2.743096 3 C s
151 -2.740410 6 C s 97 2.327169 4 C s
108 -1.876614 4 C dyy 110 -1.868807 4 C dzz
Vector 344 Occ=0.000000D+00 E= 8.925631D+00
MO Center= -3.0D-01, -2.5D-02, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 4.793182 8 C s 68 3.788580 3 C s
213 3.321989 8 C s 64 2.839951 3 C s
122 -2.815913 5 C s 180 2.590326 7 C s
184 2.329802 7 C s 221 -2.168762 8 C dxx
224 -2.161837 8 C dyy 226 -2.164523 8 C dzz
Vector 345 Occ=0.000000D+00 E= 8.972633D+00
MO Center= -2.5D+00, 1.9D+00, -1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.360200 1 C s 6 5.342709 1 C s
27 -3.241215 1 C dyy 18 -3.165370 1 C dxx
21 -3.145208 1 C dyy 23 -3.156002 1 C dzz
29 -3.116221 1 C dzz 24 -3.054905 1 C dxx
43 -2.110119 2 O s 14 1.935249 1 C s
Vector 346 Occ=0.000000D+00 E= 9.075743D+00
MO Center= 1.2D-01, 1.8D-01, 9.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.736845 8 C s 126 5.095071 5 C s
68 -4.459349 3 C s 122 3.327218 5 C s
209 3.103737 8 C s 155 -2.635755 6 C s
10 -2.249992 1 C s 151 -2.119913 6 C s
184 -2.124694 7 C s 227 -2.016206 8 C dxx
Vector 347 Occ=0.000000D+00 E= 9.115324D+00
MO Center= 2.3D-01, 1.1D-01, 1.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.480185 6 C s 97 5.380873 4 C s
184 5.369716 7 C s 68 -4.679942 3 C s
155 -4.219240 6 C s 217 -3.474330 8 C s
180 3.187268 7 C s 93 2.896106 4 C s
151 -2.546802 6 C s 64 -2.411085 3 C s
Vector 348 Occ=0.000000D+00 E= 9.214891D+00
MO Center= 3.3D-01, 2.0D-01, 2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.434809 4 C s 126 7.198596 5 C s
213 -7.102309 8 C s 68 6.898575 3 C s
155 -6.700974 6 C s 184 6.622475 7 C s
159 2.563868 6 C s 122 2.255866 5 C s
93 -2.110470 4 C s 217 -1.976212 8 C s
Vector 349 Occ=0.000000D+00 E= 1.249285D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 5.259517 10 S s 267 4.534239 10 S s
264 -3.194052 10 S s 160 -3.055262 6 C px
274 2.969953 10 S s 161 2.654478 6 C py
287 -2.522042 10 S dxx 290 -2.519719 10 S dyy
292 -2.520218 10 S dzz 217 -2.447693 8 C s
Vector 350 Occ=0.000000D+00 E= 1.750552D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.392942 7 C s 273 -1.282592 10 S pz
270 1.123361 10 S pz 72 1.085769 3 C s
280 0.915030 10 S pz 157 0.862620 6 C py
217 -0.857131 8 C s 156 0.838809 6 C px
185 0.819735 7 C px 128 0.767012 5 C py
Vector 351 Occ=0.000000D+00 E= 1.761106D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.620819 5 C s 274 -1.322278 10 S s
217 1.169670 8 C s 271 1.049337 10 S px
160 1.009970 6 C px 97 -0.970120 4 C s
268 -0.912013 10 S px 272 0.895986 10 S py
72 -0.869469 3 C s 157 -0.863361 6 C py
Vector 352 Occ=0.000000D+00 E= 1.788743D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.538519 7 C s 155 -3.059809 6 C s
126 2.948032 5 C s 159 -2.881437 6 C s
213 -2.384176 8 C s 217 1.953378 8 C s
97 -1.840046 4 C s 156 1.836313 6 C px
157 -1.687379 6 C py 186 1.687290 7 C py
Vector 353 Occ=0.000000D+00 E= 1.799981D+01
MO Center= -1.5D+00, 1.4D+00, -9.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 6.528855 2 O s 39 6.306535 2 O s
238 3.784751 9 O s 242 3.452151 9 O s
50 -2.894015 2 O dyy 47 -2.860051 2 O dxx
52 -2.870563 2 O dzz 53 -2.541132 2 O dxx
58 -2.504168 2 O dzz 56 -2.428417 2 O dyy
Vector 354 Occ=0.000000D+00 E= 1.814305D+01
MO Center= -1.8D+00, 4.4D-03, -1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.680101 9 O s 238 6.332441 9 O s
213 4.872867 8 C s 39 -4.749950 2 O s
68 -4.467534 3 C s 184 -3.907729 7 C s
35 -3.625695 2 O s 214 3.089908 8 C px
97 3.064149 4 C s 72 -2.997716 3 C s
Vector 355 Occ=0.000000D+00 E= 3.489244D+01
MO Center= 4.1D-01, 1.0D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.329313 5 C s 126 3.214450 5 C s
180 3.176693 7 C s 213 3.126396 8 C s
68 3.099596 3 C s 184 2.929958 7 C s
93 2.729583 4 C s 10 2.641652 1 C s
97 2.522920 4 C s 151 2.248996 6 C s
Vector 356 Occ=0.000000D+00 E= 3.550995D+01
MO Center= -2.4D+00, 1.7D+00, -1.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.647226 1 C s 6 4.584633 1 C s
2 -4.364468 1 C s 27 -3.347901 1 C dyy
29 -3.234396 1 C dzz 24 -3.184695 1 C dxx
18 -2.670888 1 C dxx 21 -2.677524 1 C dyy
23 -2.679442 1 C dzz 1 2.444638 1 C s
Vector 357 Occ=0.000000D+00 E= 3.595479D+01
MO Center= 5.8D-01, -2.1D-01, 3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.839408 5 C s 184 -4.756686 7 C s
122 4.063874 5 C s 180 -3.994015 7 C s
118 -3.188358 5 C s 176 3.079783 7 C s
72 2.673337 3 C s 10 -2.520083 1 C s
201 2.422512 7 C dyy 140 -2.383149 5 C dxx
Vector 358 Occ=0.000000D+00 E= 3.601508D+01
MO Center= -2.0D-01, 5.4D-01, -1.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.960422 8 C s 97 -5.039217 4 C s
93 -3.981614 4 C s 209 3.705297 8 C s
184 -3.366650 7 C s 205 -3.265258 8 C s
89 3.112468 4 C s 126 2.977500 5 C s
114 2.580956 4 C dyy 227 -2.564651 8 C dxx
Vector 359 Occ=0.000000D+00 E= 3.625945D+01
MO Center= -1.3D-01, 6.6D-01, -5.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.566242 3 C s 159 -6.052461 6 C s
64 4.213587 3 C s 155 3.874846 6 C s
60 -3.839369 3 C s 97 -3.461124 4 C s
85 -3.316093 3 C dyy 217 3.321551 8 C s
74 3.076074 3 C py 82 -3.036950 3 C dxx
Vector 360 Occ=0.000000D+00 E= 3.632308D+01
MO Center= 5.8D-01, -2.4D-01, 3.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.188837 6 C s 151 4.953023 6 C s
72 -3.663064 3 C s 147 -3.649554 6 C s
217 3.630409 8 C s 159 -2.705843 6 C s
209 -2.669308 8 C s 172 -2.570508 6 C dyy
169 -2.497428 6 C dxx 93 -2.469835 4 C s
Vector 361 Occ=0.000000D+00 E= 3.666486D+01
MO Center= 7.0D-02, 1.8D-01, 5.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.216430 8 C s 97 4.380839 4 C s
184 -4.143921 7 C s 68 -4.105274 3 C s
126 -3.532227 5 C s 155 3.239021 6 C s
159 -3.244232 6 C s 93 2.991582 4 C s
209 2.834088 8 C s 180 -2.711022 7 C s
Vector 362 Occ=0.000000D+00 E= 6.776056D+01
MO Center= -1.8D+00, 2.0D-01, -1.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.575930 9 O s 238 4.214302 9 O s
39 3.676721 2 O s 234 -3.616299 9 O s
35 2.976934 2 O s 31 -2.459830 2 O s
233 2.250077 9 O s 213 2.221247 8 C s
261 -2.210368 9 O dzz 256 -2.198222 9 O dxx
Vector 363 Occ=0.000000D+00 E= 6.852888D+01
MO Center= -1.6D+00, 1.3D+00, -9.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.296586 2 O s 242 -5.656140 9 O s
213 -5.175190 8 C s 68 4.986786 3 C s
35 4.245050 2 O s 184 4.122546 7 C s
31 -3.671359 2 O s 70 -3.500180 3 C py
72 3.366303 3 C s 97 -3.280539 4 C s
Vector 364 Occ=0.000000D+00 E= 1.947624D+02
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 1.950479 10 S s 264 -1.742753 10 S s
262 -1.553833 10 S s 266 1.199201 10 S s
267 1.059420 10 S s 265 0.835849 10 S s
160 -0.741563 6 C px 274 0.730398 10 S s
161 0.644432 6 C py 287 -0.609250 10 S dxx
center of mass
--------------
x = 0.05374693 y = -0.04962296 z = 0.01309701
moments of inertia (a.u.)
------------------
1849.429600304034 899.082622312104 -929.338358433455
899.082622312104 2131.157953362455 508.930087740966
-929.338358433455 508.930087740966 2848.133688164213
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -41.000000 -41.000000 81.000000
1 1 0 0 0.416714 0.235008 0.235008 -0.053302
1 0 1 0 0.630783 0.359098 0.359098 -0.087414
1 0 0 1 0.588382 0.376303 0.376303 -0.164224
2 2 0 0 -65.871242 -454.408147 -454.408147 842.945053
2 1 1 0 2.010513 241.209555 241.209555 -480.408598
2 1 0 1 -6.935462 -254.385291 -254.385291 501.835119
2 0 2 0 -59.761088 -379.944492 -379.944492 700.127896
2 0 1 1 -0.887175 137.549907 137.549907 -275.986989
2 0 0 2 -57.842098 -184.841748 -184.841748 311.841397
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 17
No. of electrons : 82
Alpha electrons : 41
Beta electrons : 41
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 368
number of shells: 156
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 17.0 434
S 1.00 88 21.0 590
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 844
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.932397 3.666339 -2.855672 -0.000648 -0.000414 0.000577
2 O -2.581214 4.067705 -1.611151 -0.000438 -0.000036 -0.000050
3 C -1.164697 2.066154 -0.670045 0.001098 0.000416 0.001048
4 C 0.932497 2.786992 0.707143 -0.001440 0.000113 -0.001055
5 C 2.628017 1.035249 1.750044 0.002565 0.000569 0.001763
6 C 2.153560 -1.515442 1.320743 -0.000815 -0.000795 -0.000881
7 C 0.064518 -2.290115 -0.059348 0.001111 0.000547 0.001033
8 C -1.752590 -0.577974 -1.119504 -0.001578 -0.000163 -0.001116
9 O -3.663437 -1.335368 -2.358403 0.000807 0.000470 0.001070
10 S 4.433003 -3.790179 2.473663 -0.000032 -0.000156 0.000095
11 H -5.630259 5.564722 -3.275310 -0.000031 0.000035 -0.000165
12 H -6.283991 2.671972 -1.667466 0.000266 0.000321 -0.000780
13 H -4.712707 2.589330 -4.593665 0.000200 -0.000215 -0.000456
14 H 1.246312 4.793070 0.983074 0.000217 0.000150 0.000194
15 H 4.221884 1.646969 2.860067 -0.001176 -0.000557 -0.000868
16 H -0.260529 -4.273810 -0.437395 -0.000177 -0.000164 -0.000039
17 H 2.821711 -5.322730 3.704120 0.000072 -0.000121 -0.000368
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 76.08 |
----------------------------------------
| WALL | 0.03 | 76.16 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -819.79160546 3.5D-06 0.00256 0.00078 0.00145 0.00352 2340.2
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 17
No. of electrons : 82
Alpha electrons : 41
Beta electrons : 41
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 368
number of shells: 156
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 17.0 434
S 1.00 88 21.0 590
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 844
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11442E-07
Largest S eigenvalue : 9.15641E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.11D-07 1.87D-06 6.30D-06 9.16D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Time after variat. SCF: 2344.2
Time prior to 1st pass: 2344.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249494
Stack Space remaining (MW): 62.26 62256812
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -819.7915441368 -1.39D+03 5.44D-04 4.26D-04 2371.1
d= 0,ls=0.0,diis 2 -819.7915958283 -5.17D-05 3.99D-05 3.40D-05 2398.2
d= 0,ls=0.0,diis 3 -819.7915942969 1.53D-06 4.38D-05 5.21D-05 2426.4
d= 0,ls=0.0,diis 4 -819.7915983120 -4.02D-06 1.39D-05 4.73D-06 2453.9
d= 0,ls=0.0,diis 5 -819.7915987418 -4.30D-07 3.77D-06 6.42D-07 2481.0
Total DFT energy = -819.791598741806
One electron energy = -2261.581030897070
Coulomb energy = 958.870357118653
Exchange-Corr. energy = -83.771033453625
Nuclear repulsion energy = 566.690108490237
Numeric. integr. density = 81.999931782066
Total iterative time = 136.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-8.871748D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 0.654154 10 S s 262 0.410929 10 S s
Vector 2 Occ=2.000000D+00 E=-1.900422D+01
MO Center= -1.4D+00, 2.2D+00, -8.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552752 2 O s 31 0.463121 2 O s
39 0.044769 2 O s
Vector 3 Occ=2.000000D+00 E=-1.889003D+01
MO Center= -1.9D+00, -7.1D-01, -1.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.552713 9 O s 234 0.463254 9 O s
242 0.047074 9 O s 213 0.026161 8 C s
Vector 4 Occ=2.000000D+00 E=-1.007851D+01
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565260 1 C s 2 0.453123 1 C s
10 0.079683 1 C s 6 0.027172 1 C s
Vector 5 Occ=2.000000D+00 E=-1.006728D+01
MO Center= -6.2D-01, 1.1D+00, -3.6D-01, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564869 3 C s 60 0.452364 3 C s
68 0.063853 3 C s 64 0.031608 3 C s
Vector 6 Occ=2.000000D+00 E=-1.006232D+01
MO Center= -9.3D-01, -3.0D-01, -5.9D-01, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.564876 8 C s 205 0.452574 8 C s
213 0.050454 8 C s 209 0.034565 8 C s
Vector 7 Occ=2.000000D+00 E=-1.005464D+01
MO Center= 1.1D+00, -8.0D-01, 7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565248 6 C s 147 0.452664 6 C s
155 0.051025 6 C s 159 -0.038125 6 C s
151 0.035946 6 C s 217 0.030248 8 C s
Vector 8 Occ=2.000000D+00 E=-1.002082D+01
MO Center= 5.0D-01, 1.5D+00, 3.8D-01, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.563931 4 C s 89 0.451729 4 C s
97 0.039781 4 C s 93 0.037452 4 C s
117 0.037188 5 C s 118 0.029886 5 C s
184 0.026875 7 C s
Vector 9 Occ=2.000000D+00 E=-1.001671D+01
MO Center= 1.4D+00, 5.5D-01, 9.2D-01, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.563935 5 C s 118 0.451769 5 C s
126 0.045410 5 C s 88 -0.037311 4 C s
122 0.037299 5 C s 89 -0.029781 4 C s
Vector 10 Occ=2.000000D+00 E=-1.000334D+01
MO Center= 3.3D-02, -1.2D+00, -3.3D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565146 7 C s 176 0.452776 7 C s
184 0.040490 7 C s 180 0.036967 7 C s
Vector 11 Occ=2.000000D+00 E=-7.803586D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 0.589677 10 S s 264 0.521146 10 S s
263 -0.320505 10 S s 262 -0.119587 10 S s
266 0.027897 10 S s
Vector 12 Occ=2.000000D+00 E=-5.767232D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.583559 10 S py 273 -0.393500 10 S pz
269 0.311795 10 S py 270 -0.210220 10 S pz
271 0.067427 10 S px 279 0.051024 10 S py
268 0.035971 10 S px 280 -0.034168 10 S pz
Vector 13 Occ=2.000000D+00 E=-5.763653D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.698864 10 S px 268 0.373543 10 S px
272 -0.102526 10 S py 278 0.060384 10 S px
269 -0.054840 10 S py 273 -0.032603 10 S pz
Vector 14 Occ=2.000000D+00 E=-5.757734D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.586862 10 S pz 272 0.385961 10 S py
270 0.313807 10 S pz 269 0.206400 10 S py
271 0.083962 10 S px 280 0.049056 10 S pz
268 0.044911 10 S px 279 0.032427 10 S py
Vector 15 Occ=2.000000D+00 E=-9.048654D-01
MO Center= -1.4D+00, 1.9D+00, -8.6D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.504326 2 O s 39 0.329885 2 O s
31 -0.169313 2 O s 64 0.124482 3 C s
6 0.112219 1 C s 30 -0.109620 2 O s
68 0.095431 3 C s 97 -0.066935 4 C s
37 -0.064902 2 O py 209 0.063317 8 C s
Vector 16 Occ=2.000000D+00 E=-8.072333D-01
MO Center= -1.6D+00, -5.3D-01, -1.0D+00, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.457580 9 O s 242 0.363233 9 O s
209 0.203561 8 C s 213 0.163045 8 C s
234 -0.159029 9 O s 233 -0.103106 9 O s
68 -0.096432 3 C s 205 -0.096458 8 C s
180 0.085535 7 C s 39 -0.082241 2 O s
Vector 17 Occ=2.000000D+00 E=-6.964813D-01
MO Center= 7.3D-01, -1.5D-01, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.280265 6 C s 122 0.226952 5 C s
93 0.198556 4 C s 266 0.189764 10 S s
180 0.164679 7 C s 64 0.133139 3 C s
265 -0.105847 10 S s 242 -0.104525 9 O s
147 -0.101877 6 C s 238 -0.100615 9 O s
Vector 18 Occ=2.000000D+00 E=-6.328787D-01
MO Center= 5.8D-01, -1.2D-01, 4.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.366167 10 S s 93 -0.217683 4 C s
64 -0.208108 3 C s 265 -0.199519 10 S s
267 0.170535 10 S s 151 0.161869 6 C s
6 0.139212 1 C s 68 -0.126661 3 C s
264 -0.122958 10 S s 155 0.088561 6 C s
Vector 19 Occ=2.000000D+00 E=-5.789497D-01
MO Center= -3.6D-01, 4.6D-01, -1.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.336186 10 S s 6 -0.288561 1 C s
265 -0.180399 10 S s 267 0.159223 10 S s
122 -0.157922 5 C s 64 0.137152 3 C s
36 0.113330 2 O px 264 -0.110998 10 S s
2 0.103458 1 C s 10 -0.101288 1 C s
Vector 20 Occ=2.000000D+00 E=-5.656496D-01
MO Center= 2.9D-01, -2.3D-01, 1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.303026 7 C s 122 -0.223052 5 C s
209 0.192263 8 C s 93 -0.176199 4 C s
184 0.165922 7 C s 238 -0.141140 9 O s
242 -0.130677 9 O s 266 -0.130003 10 S s
176 -0.114311 7 C s 97 -0.105501 4 C s
Vector 21 Occ=2.000000D+00 E=-5.186721D-01
MO Center= -5.3D-01, 5.7D-01, -2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.266002 1 C s 266 0.232533 10 S s
64 0.175767 3 C s 151 -0.174839 6 C s
35 -0.172519 2 O s 122 -0.142031 5 C s
39 -0.131327 2 O s 93 0.125348 4 C s
265 -0.122709 10 S s 209 0.112153 8 C s
Vector 22 Occ=2.000000D+00 E=-4.494704D-01
MO Center= 1.2D-02, 3.4D-01, 2.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.223499 4 C s 180 0.197936 7 C s
64 -0.157730 3 C s 209 -0.144593 8 C s
211 -0.130172 8 C py 122 -0.109954 5 C s
66 0.105733 3 C py 97 0.104737 4 C s
330 0.104077 14 H s 124 0.091696 5 C py
Vector 23 Occ=2.000000D+00 E=-4.200634D-01
MO Center= -2.8D-01, 3.0D-01, -1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.220853 6 C s 209 -0.201608 8 C s
266 -0.128800 10 S s 122 -0.126264 5 C s
64 0.119860 3 C s 6 0.116698 1 C s
181 0.113363 7 C px 238 0.106691 9 O s
36 0.103659 2 O px 66 0.099895 3 C py
Vector 24 Occ=2.000000D+00 E=-3.691076D-01
MO Center= -4.0D-01, 8.5D-01, -2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.130817 2 O px 37 -0.126669 2 O py
340 0.126856 15 H s 122 0.108067 5 C s
41 -0.106500 2 O py 184 0.104003 7 C s
65 -0.100536 3 C px 40 0.097035 2 O px
151 -0.097351 6 C s 339 0.096316 15 H s
Vector 25 Occ=2.000000D+00 E=-3.387037D-01
MO Center= -4.9D-01, 6.6D-01, -2.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.123560 2 O py 8 0.118490 1 C py
181 -0.113661 7 C px 211 -0.113022 8 C py
124 -0.110252 5 C py 300 0.107893 11 H s
152 0.106628 6 C px 41 0.103574 2 O py
94 -0.102311 4 C px 159 0.099334 6 C s
Vector 26 Occ=2.000000D+00 E=-3.211018D-01
MO Center= 7.3D-01, -2.9D-01, 5.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 0.207518 10 S py 283 -0.147592 10 S pz
360 -0.142845 17 H s 153 -0.129031 6 C py
95 0.124217 4 C py 279 0.116374 10 S py
213 0.111060 8 C s 330 0.102975 14 H s
359 -0.095238 17 H s 122 -0.094304 5 C s
Vector 27 Occ=2.000000D+00 E=-3.172080D-01
MO Center= -2.1D+00, 1.7D+00, -1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.222916 1 C pz 38 0.177897 2 O pz
5 0.157241 1 C pz 42 0.153645 2 O pz
320 -0.143000 13 H s 310 0.140493 12 H s
13 0.130729 1 C pz 36 -0.126213 2 O px
34 0.121628 2 O pz 319 -0.110662 13 H s
Vector 28 Occ=2.000000D+00 E=-2.856697D-01
MO Center= -9.4D-01, 8.9D-01, -5.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191008 1 C py 300 0.161781 11 H s
4 0.135895 1 C py 299 0.123653 11 H s
12 0.115391 1 C py 211 0.114369 8 C py
301 0.097555 11 H s 181 0.095958 7 C px
281 -0.094080 10 S px 266 -0.092462 10 S s
Vector 29 Occ=2.000000D+00 E=-2.771406D-01
MO Center= 8.7D-02, 1.8D-01, 6.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.181212 7 C py 95 0.167636 4 C py
64 -0.149884 3 C s 209 0.149735 8 C s
350 -0.139796 16 H s 330 0.135484 14 H s
178 0.127656 7 C py 186 0.123769 7 C py
91 0.118062 4 C py 349 -0.117970 16 H s
Vector 30 Occ=2.000000D+00 E=-2.590398D-01
MO Center= 8.7D-01, -8.2D-02, 5.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.166592 10 S px 266 0.164135 10 S s
267 0.163259 10 S s 283 -0.146087 10 S pz
360 -0.135470 17 H s 94 0.133050 4 C px
125 -0.124359 5 C pz 95 -0.109073 4 C py
124 0.099151 5 C py 154 -0.095132 6 C pz
Vector 31 Occ=2.000000D+00 E=-2.443836D-01
MO Center= -2.4D-01, -4.8D-01, -1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.187769 9 O s 239 -0.157856 9 O px
238 0.156107 9 O s 210 0.149863 8 C px
182 0.136811 7 C py 123 0.123901 5 C px
241 -0.120908 9 O pz 243 -0.119035 9 O px
281 0.114704 10 S px 235 -0.112491 9 O px
Vector 32 Occ=2.000000D+00 E=-2.301163D-01
MO Center= -4.3D-01, 2.9D-01, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.148135 8 C pz 96 0.119676 4 C pz
9 -0.117837 1 C pz 67 0.117367 3 C pz
65 -0.100848 3 C px 208 0.097646 8 C pz
360 -0.096510 17 H s 38 0.088353 2 O pz
266 0.085998 10 S s 5 -0.085200 1 C pz
Vector 33 Occ=2.000000D+00 E=-2.106270D-01
MO Center= -2.8D-01, 4.1D-01, -1.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.272956 3 C s 281 0.189464 10 S px
217 -0.184947 8 C s 37 -0.153314 2 O py
153 0.146879 6 C py 41 -0.138048 2 O py
8 0.120290 1 C py 124 -0.120035 5 C py
101 0.119410 4 C s 330 0.117122 14 H s
Vector 34 Occ=2.000000D+00 E=-2.014708D-01
MO Center= 2.7D-01, -6.7D-01, 8.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.239224 10 S px 159 -0.169330 6 C s
217 0.142211 8 C s 210 -0.138999 8 C px
239 0.132856 9 O px 278 0.132963 10 S px
282 -0.132727 10 S py 242 -0.123132 9 O s
284 0.120344 10 S px 154 -0.112656 6 C pz
Vector 35 Occ=2.000000D+00 E=-1.898662D-01
MO Center= -9.8D-01, 9.3D-01, -6.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.275770 3 C s 217 0.270957 8 C s
37 0.255976 2 O py 41 0.230670 2 O py
33 0.176920 2 O py 39 0.155136 2 O s
159 -0.154919 6 C s 188 0.152214 7 C s
211 0.133320 8 C py 66 -0.131111 3 C py
Vector 36 Occ=2.000000D+00 E=-1.775576D-01
MO Center= -9.7D-01, 7.5D-01, -6.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.244414 2 O pz 42 0.229821 2 O pz
34 0.167905 2 O pz 159 -0.127628 6 C s
241 -0.123570 9 O pz 36 -0.108816 2 O px
320 0.108703 13 H s 245 -0.108101 9 O pz
281 -0.106302 10 S px 183 -0.102668 7 C pz
Vector 37 Occ=2.000000D+00 E=-1.628054D-01
MO Center= 1.1D-01, -4.8D-01, 8.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.178077 9 O pz 245 0.162439 9 O pz
159 -0.160313 6 C s 212 0.146381 8 C pz
283 -0.136675 10 S pz 125 -0.132800 5 C pz
239 -0.129651 9 O px 237 0.122444 9 O pz
243 -0.112434 9 O px 154 -0.111282 6 C pz
Vector 38 Occ=2.000000D+00 E=-1.218269D-01
MO Center= 1.5D+00, -9.5D-01, 9.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.522691 6 C s 283 0.381608 10 S pz
101 -0.275123 4 C s 132 0.263552 5 C py
282 0.256193 10 S py 286 0.247551 10 S pz
217 -0.244606 8 C s 102 -0.189435 4 C px
280 0.188995 10 S pz 285 0.181408 10 S py
Vector 39 Occ=2.000000D+00 E=-7.618512D-02
MO Center= 4.4D-01, -1.7D-01, 2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.364113 6 C s 217 -0.226490 8 C s
102 -0.208517 4 C px 101 -0.206145 4 C s
283 0.190024 10 S pz 132 0.188717 5 C py
96 0.163932 4 C pz 183 -0.162260 7 C pz
274 0.160157 10 S s 154 -0.152439 6 C pz
Vector 40 Occ=2.000000D+00 E=-6.053815D-02
MO Center= -1.6D+00, -5.3D-01, -1.0D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -0.444060 8 C s 72 0.438739 3 C s
240 -0.364366 9 O py 244 -0.364256 9 O py
159 0.331245 6 C s 188 -0.261912 7 C s
236 -0.255379 9 O py 219 -0.162959 8 C py
215 0.158225 8 C py 248 -0.116632 9 O py
Vector 41 Occ=2.000000D+00 E=-2.080322D-02
MO Center= -4.9D-01, 1.1D-02, -3.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 0.254279 10 S s 241 -0.211346 9 O pz
160 -0.204425 6 C px 245 -0.205022 9 O pz
161 0.177911 6 C py 73 -0.173773 3 C px
125 -0.150650 5 C pz 129 -0.149620 5 C pz
187 0.149379 7 C pz 67 0.148114 3 C pz
Vector 42 Occ=0.000000D+00 E= 9.437983D-02
MO Center= 6.8D-01, -5.7D-01, 1.2D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.628433 6 C s 274 5.555724 10 S s
217 -5.043711 8 C s 14 3.765953 1 C s
74 -3.282693 3 C py 160 -2.924920 6 C px
161 2.939090 6 C py 342 -2.610669 15 H s
103 2.531926 4 C py 188 -2.296190 7 C s
Vector 43 Occ=0.000000D+00 E= 9.730690D-02
MO Center= -1.9D+00, 1.5D+00, -6.6D-01, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.456849 1 C s 302 -3.043268 11 H s
274 -2.462526 10 S s 72 -2.306305 3 C s
362 1.561191 17 H s 217 1.510621 8 C s
332 -1.400258 14 H s 103 1.375157 4 C py
188 1.159452 7 C s 219 1.000021 8 C py
Vector 44 Occ=0.000000D+00 E= 1.075889D-01
MO Center= 1.5D+00, 1.8D+00, 1.2D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.256605 3 C s 217 -6.477845 8 C s
159 5.841406 6 C s 342 -4.393003 15 H s
332 -3.722648 14 H s 103 3.314793 4 C py
131 3.310606 5 C px 188 -3.139855 7 C s
160 -2.713544 6 C px 74 -2.548526 3 C py
Vector 45 Occ=0.000000D+00 E= 1.228505D-01
MO Center= 2.3D+00, -2.1D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 3.231464 10 S s 342 -2.542632 15 H s
275 -1.704662 10 S px 131 1.648838 5 C px
188 -1.647980 7 C s 217 -1.588058 8 C s
276 1.559013 10 S py 132 1.406171 5 C py
352 1.282744 16 H s 133 1.266810 5 C pz
Vector 46 Occ=0.000000D+00 E= 1.282165D-01
MO Center= -9.3D-01, 1.7D+00, -3.5D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.881968 1 C s 342 -4.444801 15 H s
332 4.231077 14 H s 274 -3.916003 10 S s
302 3.497865 11 H s 159 3.433444 6 C s
73 3.015606 3 C px 16 -2.879680 1 C py
312 -2.869294 12 H s 131 2.531344 5 C px
Vector 47 Occ=0.000000D+00 E= 1.317990D-01
MO Center= 3.0D-01, -1.1D+00, -2.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.242445 6 C s 352 -6.050148 16 H s
190 -5.400675 7 C py 103 4.504506 4 C py
274 4.399953 10 S s 161 4.285345 6 C py
332 -3.899862 14 H s 342 3.666119 15 H s
217 -3.312670 8 C s 131 -3.129672 5 C px
Vector 48 Occ=0.000000D+00 E= 1.377688D-01
MO Center= -1.5D+00, 8.1D-01, 6.1D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.731328 6 C s 274 -4.341481 10 S s
302 -4.112537 11 H s 312 4.053128 12 H s
332 3.455790 14 H s 16 2.593451 1 C py
14 -2.309933 1 C s 103 -2.180631 4 C py
160 2.184268 6 C px 352 -2.158506 16 H s
Vector 49 Occ=0.000000D+00 E= 1.424638D-01
MO Center= -2.2D+00, 9.8D-01, -2.4D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 4.756726 13 H s 159 2.375435 6 C s
312 -2.177628 12 H s 274 -2.010683 10 S s
302 -1.894830 11 H s 14 -1.721532 1 C s
72 1.719793 3 C s 332 1.604268 14 H s
217 -1.434297 8 C s 16 1.266714 1 C py
Vector 50 Occ=0.000000D+00 E= 1.502055D-01
MO Center= 1.5D+00, -6.4D-01, 1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.849152 5 C px 342 -1.371029 15 H s
275 1.210547 10 S px 332 1.146017 14 H s
322 1.097057 13 H s 72 0.982904 3 C s
160 -0.932536 6 C px 103 -0.799677 4 C py
104 0.745182 4 C pz 73 0.667657 3 C px
Vector 51 Occ=0.000000D+00 E= 1.542773D-01
MO Center= 8.0D-01, -1.3D+00, 2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.988280 6 C s 352 -6.465980 16 H s
274 5.262602 10 S s 190 -4.713564 7 C py
132 4.359998 5 C py 161 4.359379 6 C py
130 4.321077 5 C s 101 -4.231696 4 C s
102 -3.734798 4 C px 160 -3.588992 6 C px
Vector 52 Occ=0.000000D+00 E= 1.608727D-01
MO Center= -9.7D-01, 1.3D+00, -4.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.032918 3 C s 217 -4.850155 8 C s
14 -2.830183 1 C s 188 -2.721675 7 C s
101 2.559738 4 C s 332 2.396920 14 H s
73 -2.090647 3 C px 15 -2.043660 1 C px
130 -1.925397 5 C s 131 1.919526 5 C px
Vector 53 Occ=0.000000D+00 E= 1.709475D-01
MO Center= 8.0D-01, -5.4D-01, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.045459 10 S s 160 -5.523876 6 C px
161 5.490162 6 C py 217 -4.525613 8 C s
162 -3.526343 6 C pz 342 -3.315769 15 H s
188 -2.774478 7 C s 133 2.148816 5 C pz
190 -1.985202 7 C py 72 1.960633 3 C s
Vector 54 Occ=0.000000D+00 E= 1.803639D-01
MO Center= 1.9D+00, -1.0D+00, 1.2D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.672412 8 C s 342 6.500559 15 H s
274 -5.130803 10 S s 160 5.090121 6 C px
159 -4.836499 6 C s 188 4.620890 7 C s
72 -4.508946 3 C s 131 -4.115193 5 C px
332 -3.832705 14 H s 132 -3.327809 5 C py
Vector 55 Occ=0.000000D+00 E= 1.903335D-01
MO Center= 5.7D-01, -1.7D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.936417 8 C s 74 7.868488 3 C py
159 -6.429349 6 C s 14 -5.420813 1 C s
103 -5.281739 4 C py 160 4.089730 6 C px
161 -3.923003 6 C py 274 -3.925895 10 S s
131 -3.890729 5 C px 73 -3.831862 3 C px
Vector 56 Occ=0.000000D+00 E= 1.915737D-01
MO Center= -1.1D-01, 5.1D-01, 5.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.605643 10 S s 161 6.523513 6 C py
160 -5.003707 6 C px 72 -3.962254 3 C s
275 -3.285181 10 S px 159 -3.009128 6 C s
312 -3.013078 12 H s 101 -2.892945 4 C s
322 2.823751 13 H s 162 -2.310921 6 C pz
Vector 57 Occ=0.000000D+00 E= 2.017905D-01
MO Center= -4.1D-01, 1.9D-01, -3.7D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 17.751592 10 S s 159 -10.324990 6 C s
161 7.145570 6 C py 160 -5.785970 6 C px
162 -4.271412 6 C pz 275 -4.172729 10 S px
362 -3.990606 17 H s 322 -3.570851 13 H s
74 3.469585 3 C py 312 3.447138 12 H s
Vector 58 Occ=0.000000D+00 E= 2.075034D-01
MO Center= 1.1D+00, -6.9D-01, 9.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 18.116923 10 S s 217 -10.518828 8 C s
160 -9.012789 6 C px 161 7.698014 6 C py
188 -7.070087 7 C s 72 6.084772 3 C s
162 -5.257223 6 C pz 275 -4.941293 10 S px
362 -4.053565 17 H s 74 -3.242940 3 C py
Vector 59 Occ=0.000000D+00 E= 2.127984D-01
MO Center= -6.5D-01, 1.6D-01, -1.7D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.066920 8 C s 72 -8.575641 3 C s
188 6.077461 7 C s 219 5.242983 8 C py
74 4.201178 3 C py 302 -3.925086 11 H s
159 -3.733594 6 C s 274 -3.508732 10 S s
130 3.451076 5 C s 332 -2.838961 14 H s
Vector 60 Occ=0.000000D+00 E= 2.165465D-01
MO Center= 6.8D-01, 1.4D+00, 7.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.475986 6 C s 217 -27.460286 8 C s
72 22.374673 3 C s 74 -13.682701 3 C py
188 -12.665912 7 C s 103 9.304984 4 C py
160 -8.433968 6 C px 342 -6.490966 15 H s
219 -6.309359 8 C py 131 6.096481 5 C px
Vector 61 Occ=0.000000D+00 E= 2.189633D-01
MO Center= -3.6D-01, -2.1D-01, 4.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.334901 8 C s 159 -12.730627 6 C s
72 -9.843585 3 C s 274 -9.541489 10 S s
188 9.329862 7 C s 160 7.482687 6 C px
74 6.802813 3 C py 14 5.427416 1 C s
161 -5.309729 6 C py 219 5.156597 8 C py
Vector 62 Occ=0.000000D+00 E= 2.230041D-01
MO Center= 6.6D-01, 6.1D-02, -3.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.221168 6 C s 217 -14.151642 8 C s
274 12.286101 10 S s 14 12.083444 1 C s
101 -11.706280 4 C s 74 -10.168750 3 C py
132 10.185178 5 C py 102 -9.767738 4 C px
161 7.880529 6 C py 188 -6.937572 7 C s
Vector 63 Occ=0.000000D+00 E= 2.294894D-01
MO Center= -9.0D-01, -1.9D-02, -5.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.751641 1 C s 217 6.265281 8 C s
159 -5.154294 6 C s 72 -4.871340 3 C s
103 -4.267791 4 C py 322 -3.938221 13 H s
246 -3.498510 9 O s 332 3.502528 14 H s
218 -3.349687 8 C px 342 3.167167 15 H s
Vector 64 Occ=0.000000D+00 E= 2.362961D-01
MO Center= 6.0D-02, 3.9D-01, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.765815 6 C s 217 -14.754453 8 C s
74 -7.729458 3 C py 188 -5.950203 7 C s
72 5.778071 3 C s 132 5.784770 5 C py
101 -5.425905 4 C s 131 -4.659675 5 C px
73 -3.831490 3 C px 191 -3.818376 7 C pz
Vector 65 Occ=0.000000D+00 E= 2.413576D-01
MO Center= -3.0D-01, -6.6D-01, 4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.067377 6 C s 217 -8.695520 8 C s
74 -8.592318 3 C py 190 -7.987664 7 C py
352 -7.869756 16 H s 274 5.489599 10 S s
101 -4.429142 4 C s 132 3.660080 5 C py
189 -3.550282 7 C px 161 3.219613 6 C py
Vector 66 Occ=0.000000D+00 E= 2.478497D-01
MO Center= 4.2D-01, 8.5D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.476369 6 C s 101 -6.491143 4 C s
131 -6.037143 5 C px 103 5.673118 4 C py
14 -5.073612 1 C s 132 4.768956 5 C py
104 -4.660585 4 C pz 217 -4.671079 8 C s
332 -3.895884 14 H s 130 3.659215 5 C s
Vector 67 Occ=0.000000D+00 E= 2.500531D-01
MO Center= -4.1D-01, 1.2D+00, 2.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.904892 10 S s 14 -12.589779 1 C s
72 9.911729 3 C s 217 -9.461825 8 C s
161 9.175250 6 C py 160 -9.040745 6 C px
73 -8.522561 3 C px 103 6.984643 4 C py
342 6.751293 15 H s 188 -5.920788 7 C s
Vector 68 Occ=0.000000D+00 E= 2.555181D-01
MO Center= 2.3D-01, -1.5D-01, -7.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.553969 6 C s 72 -8.976111 3 C s
101 -8.921247 4 C s 132 8.801621 5 C py
160 7.588917 6 C px 274 -7.509175 10 S s
190 7.353845 7 C py 352 6.574925 16 H s
162 5.639492 6 C pz 161 -5.442187 6 C py
Vector 69 Occ=0.000000D+00 E= 2.613680D-01
MO Center= -8.8D-01, 7.1D-01, -2.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.138558 3 C s 14 -7.888450 1 C s
16 6.369523 1 C py 302 -6.272735 11 H s
332 5.536028 14 H s 103 -5.471898 4 C py
352 -5.445947 16 H s 217 -5.212231 8 C s
131 5.023684 5 C px 190 -4.654649 7 C py
Vector 70 Occ=0.000000D+00 E= 2.679735D-01
MO Center= 2.2D-01, 5.5D-01, 1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.770431 3 C s 159 -42.653423 6 C s
101 36.507360 4 C s 130 -28.339584 5 C s
132 -27.712308 5 C py 102 25.303551 4 C px
188 -14.787855 7 C s 104 14.355147 4 C pz
131 11.779540 5 C px 160 -11.785640 6 C px
Vector 71 Occ=0.000000D+00 E= 2.722928D-01
MO Center= 2.7D-01, -5.3D-01, 6.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.215869 3 C s 217 -17.737846 8 C s
274 12.259413 10 S s 188 -11.307108 7 C s
101 6.569771 4 C s 190 -6.475281 7 C py
161 6.326583 6 C py 130 -6.117477 5 C s
162 -5.991996 6 C pz 160 -5.449379 6 C px
Vector 72 Occ=0.000000D+00 E= 2.777721D-01
MO Center= -6.7D-01, 1.0D+00, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.827589 6 C s 217 -28.042754 8 C s
132 14.965525 5 C py 72 12.717484 3 C s
188 -12.034239 7 C s 101 -11.726116 4 C s
102 -10.812335 4 C px 274 8.852124 10 S s
73 -8.511450 3 C px 104 -7.685404 4 C pz
Vector 73 Occ=0.000000D+00 E= 2.795679D-01
MO Center= 1.3D-01, -7.2D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.895414 3 C s 217 -8.804696 8 C s
160 -7.325884 6 C px 188 -5.170016 7 C s
274 5.106687 10 S s 190 -4.279197 7 C py
352 -4.166907 16 H s 101 3.307450 4 C s
161 3.200503 6 C py 322 -3.142095 13 H s
Vector 74 Occ=0.000000D+00 E= 2.864500D-01
MO Center= -1.0D-01, 2.5D-01, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.998297 3 C s 217 -12.235442 8 C s
188 -8.426397 7 C s 130 -7.026120 5 C s
75 -6.788212 3 C pz 104 6.548447 4 C pz
274 6.445217 10 S s 219 -5.637564 8 C py
190 4.444991 7 C py 160 -4.352546 6 C px
Vector 75 Occ=0.000000D+00 E= 2.907421D-01
MO Center= -9.4D-01, 7.9D-01, -5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.167220 3 C s 217 -18.346452 8 C s
188 -10.441382 7 C s 130 -8.586529 5 C s
132 -7.966330 5 C py 101 7.598414 4 C s
74 -7.556555 3 C py 159 6.633450 6 C s
219 -6.198525 8 C py 14 4.807101 1 C s
Vector 76 Occ=0.000000D+00 E= 2.980284D-01
MO Center= -1.2D-02, 5.4D-01, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.217834 6 C s 72 16.457741 3 C s
101 11.713520 4 C s 130 -10.186229 5 C s
103 -9.840725 4 C py 219 -7.867602 8 C py
74 7.074359 3 C py 160 -6.782943 6 C px
102 6.614008 4 C px 274 6.193470 10 S s
Vector 77 Occ=0.000000D+00 E= 3.033866D-01
MO Center= -1.1D+00, 3.3D-01, -4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 6.995602 8 C pz 162 6.248683 6 C pz
191 -6.243612 7 C pz 75 -6.115277 3 C pz
104 5.005641 4 C pz 322 4.976475 13 H s
274 -4.854382 10 S s 73 4.577032 3 C px
132 -4.092787 5 C py 312 -3.808970 12 H s
Vector 78 Occ=0.000000D+00 E= 3.147298D-01
MO Center= -8.4D-01, 1.3D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.766802 3 C s 217 -5.565748 8 C s
274 4.648660 10 S s 220 -4.221710 8 C pz
188 -3.995739 7 C s 219 -3.184177 8 C py
130 -2.902798 5 C s 160 -2.642952 6 C px
191 2.581629 7 C pz 101 2.105398 4 C s
Vector 79 Occ=0.000000D+00 E= 3.185489D-01
MO Center= 8.7D-02, -1.9D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 57.201784 3 C s 101 31.425590 4 C s
217 -28.954013 8 C s 130 -23.420856 5 C s
132 -21.135580 5 C py 188 -18.290818 7 C s
274 -17.239587 10 S s 219 -17.001274 8 C py
102 14.920453 4 C px 161 -12.912721 6 C py
Vector 80 Occ=0.000000D+00 E= 3.345901D-01
MO Center= -1.6D-01, 3.5D-01, -3.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 39.566491 6 C s 217 -21.147865 8 C s
274 -15.130893 10 S s 132 12.980547 5 C py
101 -11.922139 4 C s 74 -11.284962 3 C py
102 -11.132890 4 C px 104 -8.648152 4 C pz
160 8.504519 6 C px 188 -7.566936 7 C s
Vector 81 Occ=0.000000D+00 E= 3.433347D-01
MO Center= -8.5D-01, 6.1D-01, -5.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 40.585456 8 C s 72 -31.356210 3 C s
159 -28.346553 6 C s 188 21.017514 7 C s
74 18.855701 3 C py 130 9.450681 5 C s
219 9.394338 8 C py 160 7.974349 6 C px
14 -7.089516 1 C s 191 5.462324 7 C pz
Vector 82 Occ=0.000000D+00 E= 3.502314D-01
MO Center= -1.2D+00, 5.6D-01, -5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 35.480007 6 C s 101 -22.329990 4 C s
102 -19.828598 4 C px 132 19.369903 5 C py
130 19.244244 5 C s 72 -16.955915 3 C s
161 12.849107 6 C py 218 -11.560675 8 C px
104 -11.475267 4 C pz 74 -9.140144 3 C py
Vector 83 Occ=0.000000D+00 E= 3.558236D-01
MO Center= -1.5D-01, 9.6D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 51.633110 6 C s 217 -44.256958 8 C s
74 -31.418975 3 C py 274 25.443215 10 S s
102 -23.701667 4 C px 101 -22.656153 4 C s
132 20.634495 5 C py 188 -20.635801 7 C s
161 20.385931 6 C py 103 19.240136 4 C py
Vector 84 Occ=0.000000D+00 E= 3.637081D-01
MO Center= 3.8D-01, 1.2D-01, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 30.525862 10 S s 72 24.764842 3 C s
160 -22.366063 6 C px 217 -18.357488 8 C s
159 -16.069326 6 C s 188 -15.539334 7 C s
162 -14.559468 6 C pz 161 13.904694 6 C py
130 -11.893483 5 C s 73 -10.485080 3 C px
Vector 85 Occ=0.000000D+00 E= 3.860535D-01
MO Center= -5.7D-01, 1.0D+00, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.397387 3 C s 217 -29.355245 8 C s
159 17.030601 6 C s 188 -15.514468 7 C s
160 -11.461855 6 C px 73 -11.323921 3 C px
274 8.519804 10 S s 74 -8.232967 3 C py
162 -7.706952 6 C pz 161 7.492919 6 C py
Vector 86 Occ=0.000000D+00 E= 3.886038D-01
MO Center= 9.6D-01, -1.2D-01, 5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.427695 6 C s 217 -14.595011 8 C s
14 -9.764090 1 C s 103 8.700400 4 C py
72 7.877043 3 C s 102 -6.966691 4 C px
74 -6.202385 3 C py 132 6.049044 5 C py
130 5.728884 5 C s 188 -4.553152 7 C s
Vector 87 Occ=0.000000D+00 E= 4.016360D-01
MO Center= -6.2D-01, 2.5D-01, -4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.373385 1 C s 159 13.387316 6 C s
72 -12.479981 3 C s 73 10.618841 3 C px
132 10.338719 5 C py 101 -9.356158 4 C s
274 -8.242794 10 S s 102 -8.153188 4 C px
74 -7.851660 3 C py 190 7.344871 7 C py
Vector 88 Occ=0.000000D+00 E= 4.046361D-01
MO Center= -2.3D-01, 3.4D-01, -9.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.497193 8 C s 274 -23.705854 10 S s
159 -18.307213 6 C s 160 15.582182 6 C px
161 -12.838344 6 C py 72 -12.617074 3 C s
188 12.472551 7 C s 132 -9.738043 5 C py
162 9.676954 6 C pz 219 8.155279 8 C py
Vector 89 Occ=0.000000D+00 E= 4.071106D-01
MO Center= -6.9D-01, 9.5D-01, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.118365 10 S s 161 7.763269 6 C py
160 -7.387557 6 C px 217 -5.476258 8 C s
101 -4.233152 4 C s 190 -3.983673 7 C py
162 -3.360754 6 C pz 132 3.107463 5 C py
130 3.052308 5 C s 159 2.909771 6 C s
Vector 90 Occ=0.000000D+00 E= 4.156426D-01
MO Center= -1.6D-01, -2.4D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.149984 3 C s 101 16.749649 4 C s
217 -14.056803 8 C s 130 -13.051455 5 C s
14 -12.099083 1 C s 188 -11.746532 7 C s
132 -10.795410 5 C py 131 9.931355 5 C px
219 -9.968921 8 C py 160 -9.332383 6 C px
Vector 91 Occ=0.000000D+00 E= 4.183351D-01
MO Center= 5.5D-02, 7.9D-01, -5.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.310970 6 C s 217 -23.374464 8 C s
72 13.153268 3 C s 132 12.552053 5 C py
74 -12.454657 3 C py 188 -10.845495 7 C s
102 -10.329191 4 C px 332 7.641066 14 H s
103 -7.035193 4 C py 104 -6.785128 4 C pz
Vector 92 Occ=0.000000D+00 E= 4.324552D-01
MO Center= 8.5D-01, 7.0D-01, 3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.932217 3 C s 217 -18.258157 8 C s
188 -10.796397 7 C s 159 8.498059 6 C s
103 7.900638 4 C py 274 7.607954 10 S s
74 -6.786953 3 C py 130 -6.751089 5 C s
73 -6.151823 3 C px 160 -5.572329 6 C px
Vector 93 Occ=0.000000D+00 E= 4.367730D-01
MO Center= 1.2D+00, -5.3D-01, 8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.504007 10 S s 72 10.118054 3 C s
160 -9.394182 6 C px 217 -9.371233 8 C s
161 7.642396 6 C py 73 -6.770799 3 C px
103 5.400461 4 C py 75 -5.154447 3 C pz
188 -5.103439 7 C s 97 4.803906 4 C s
Vector 94 Occ=0.000000D+00 E= 4.402487D-01
MO Center= 9.0D-01, -3.6D-01, 4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.907507 6 C s 72 16.323865 3 C s
101 15.534309 4 C s 102 12.379844 4 C px
132 -11.775287 5 C py 274 -11.200720 10 S s
130 -10.595919 5 C s 161 -8.913943 6 C py
104 7.320279 4 C pz 103 -6.874623 4 C py
Vector 95 Occ=0.000000D+00 E= 4.594577D-01
MO Center= -1.6D+00, -1.3D-01, -1.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.063654 3 C s 217 -19.866518 8 C s
14 14.643777 1 C s 188 -13.771990 7 C s
130 -11.892038 5 C s 101 11.754780 4 C s
160 -10.578206 6 C px 132 -9.574421 5 C py
274 9.279568 10 S s 219 -8.958100 8 C py
Vector 96 Occ=0.000000D+00 E= 4.640863D-01
MO Center= 5.6D-01, -5.5D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.521343 3 C s 101 17.011432 4 C s
130 -15.369925 5 C s 217 -14.426845 8 C s
188 -11.834876 7 C s 132 -11.342228 5 C py
102 11.020166 4 C px 159 -10.536963 6 C s
219 -9.639408 8 C py 104 7.267450 4 C pz
Vector 97 Occ=0.000000D+00 E= 4.649825D-01
MO Center= -1.6D+00, 2.3D-01, -6.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.200802 6 C s 217 -5.194717 8 C s
103 5.135763 4 C py 73 -5.008626 3 C px
220 -4.343205 8 C pz 161 3.678580 6 C py
104 -3.567708 4 C pz 130 3.313626 5 C s
101 -3.118927 4 C s 74 -2.553711 3 C py
Vector 98 Occ=0.000000D+00 E= 4.791237D-01
MO Center= -5.3D-01, -4.7D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.555250 6 C s 217 -21.466693 8 C s
161 13.431805 6 C py 103 13.254403 4 C py
190 -11.492214 7 C py 74 -11.005476 3 C py
72 9.458626 3 C s 274 8.586446 10 S s
352 -8.296650 16 H s 188 -7.979069 7 C s
Vector 99 Occ=0.000000D+00 E= 4.832038D-01
MO Center= -3.9D-01, 5.5D-02, -4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.681145 3 C s 101 11.788393 4 C s
43 -7.978661 2 O s 130 -5.511081 5 C s
190 -5.335791 7 C py 132 -5.284881 5 C py
102 4.909235 4 C px 10 4.683009 1 C s
217 -4.466679 8 C s 161 -4.213183 6 C py
Vector 100 Occ=0.000000D+00 E= 4.857218D-01
MO Center= -1.7D-01, -4.8D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.569222 3 C s 217 -19.559669 8 C s
159 12.168192 6 C s 274 -11.369231 10 S s
188 -10.764027 7 C s 101 10.450102 4 C s
74 -9.827576 3 C py 131 6.886387 5 C px
130 -6.623935 5 C s 246 5.081923 9 O s
Vector 101 Occ=0.000000D+00 E= 4.931720D-01
MO Center= -2.7D-02, 2.6D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -18.113296 8 C s 159 17.203950 6 C s
43 -10.038287 2 O s 188 -9.811113 7 C s
160 -8.346679 6 C px 72 8.148108 3 C s
274 7.786126 10 S s 132 6.850372 5 C py
101 -5.732828 4 C s 155 -5.117678 6 C s
Vector 102 Occ=0.000000D+00 E= 5.159957D-01
MO Center= -1.8D+00, 6.5D-01, -1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 49.819541 3 C s 217 -32.732101 8 C s
188 -21.102844 7 C s 101 19.855516 4 C s
130 -16.478834 5 C s 219 -14.650506 8 C py
160 -12.943039 6 C px 132 -10.529727 5 C py
102 9.457232 4 C px 131 9.443444 5 C px
Vector 103 Occ=0.000000D+00 E= 5.250319D-01
MO Center= 4.2D-01, 1.2D-01, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.065250 3 C s 217 -6.768811 8 C s
131 4.699981 5 C px 159 4.462753 6 C s
188 -4.067570 7 C s 133 3.632317 5 C pz
342 -3.588861 15 H s 160 -3.532230 6 C px
219 -3.482666 8 C py 44 -3.121966 2 O px
Vector 104 Occ=0.000000D+00 E= 5.325497D-01
MO Center= 7.8D-01, -7.8D-01, 8.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -23.369326 8 C s 72 22.777290 3 C s
159 14.920627 6 C s 188 -12.443919 7 C s
74 -7.862524 3 C py 219 -6.179523 8 C py
130 -6.120975 5 C s 190 -5.759547 7 C py
101 5.060684 4 C s 160 -4.097253 6 C px
Vector 105 Occ=0.000000D+00 E= 5.454011D-01
MO Center= 4.9D-01, -7.4D-01, 1.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.333608 3 C s 217 -14.034339 8 C s
188 -9.112823 7 C s 219 -7.059960 8 C py
103 -6.487461 4 C py 130 -5.747155 5 C s
101 5.544063 4 C s 160 -4.231608 6 C px
274 4.226617 10 S s 332 3.444093 14 H s
Vector 106 Occ=0.000000D+00 E= 5.516612D-01
MO Center= 1.5D+00, -1.4D+00, 9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.774169 3 C s 217 -18.836031 8 C s
159 15.870463 6 C s 74 -11.458556 3 C py
188 -9.358039 7 C s 274 -7.196777 10 S s
14 5.459161 1 C s 101 5.241233 4 C s
131 5.056001 5 C px 219 -4.306896 8 C py
Vector 107 Occ=0.000000D+00 E= 5.731466D-01
MO Center= -1.7D+00, 1.2D+00, -7.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.785661 5 C s 75 -4.290101 3 C pz
220 3.438752 8 C pz 159 -3.358802 6 C s
191 -2.384843 7 C pz 14 -2.354326 1 C s
74 2.282011 3 C py 72 2.042447 3 C s
15 -1.892104 1 C px 104 1.846875 4 C pz
Vector 108 Occ=0.000000D+00 E= 5.778907D-01
MO Center= 6.9D-01, -6.1D-01, 6.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.351112 6 C s 217 -18.513182 8 C s
74 -10.539346 3 C py 72 9.267911 3 C s
188 -8.169907 7 C s 14 5.818809 1 C s
102 -5.396955 4 C px 73 4.948215 3 C px
155 -4.573183 6 C s 132 4.348119 5 C py
Vector 109 Occ=0.000000D+00 E= 5.816831D-01
MO Center= 2.3D-01, -4.1D-01, 1.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.711200 6 C s 217 -12.322637 8 C s
72 6.379154 3 C s 184 -6.366946 7 C s
188 -5.737437 7 C s 74 -5.403224 3 C py
102 -5.360186 4 C px 126 4.589585 5 C s
132 4.594407 5 C py 160 -4.562138 6 C px
Vector 110 Occ=0.000000D+00 E= 5.875577D-01
MO Center= 3.0D-01, -4.9D-01, 2.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.762503 6 C s 217 -12.331758 8 C s
132 11.267699 5 C py 102 -10.768570 4 C px
74 -10.307468 3 C py 101 -8.611393 4 C s
104 -6.955133 4 C pz 130 6.469063 5 C s
184 5.702706 7 C s 14 4.810994 1 C s
Vector 111 Occ=0.000000D+00 E= 5.998519D-01
MO Center= 8.9D-02, 1.9D-01, 6.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.329766 6 C s 72 -18.884470 3 C s
101 -14.105975 4 C s 132 13.719875 5 C py
102 -11.007536 4 C px 130 10.365228 5 C s
160 10.033577 6 C px 274 -8.074992 10 S s
126 7.542967 5 C s 104 -7.355708 4 C pz
Vector 112 Occ=0.000000D+00 E= 6.008963D-01
MO Center= 1.4D-01, 3.0D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.886431 3 C s 274 12.099246 10 S s
160 -10.738537 6 C px 217 -10.738059 8 C s
188 -8.155588 7 C s 101 7.932362 4 C s
130 -6.428063 5 C s 162 -6.361566 6 C pz
159 -5.779893 6 C s 102 5.524334 4 C px
Vector 113 Occ=0.000000D+00 E= 6.162489D-01
MO Center= 3.9D-01, -2.5D-02, 3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.324898 10 S s 161 9.524129 6 C py
72 -8.662337 3 C s 97 -8.105570 4 C s
160 -8.120464 6 C px 213 -7.199513 8 C s
159 -6.775211 6 C s 43 6.454754 2 O s
14 6.183909 1 C s 68 -4.838873 3 C s
Vector 114 Occ=0.000000D+00 E= 6.459414D-01
MO Center= -1.3D+00, 1.3D+00, -7.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -12.584501 8 C s 72 12.091391 3 C s
188 -7.651566 7 C s 97 6.913051 4 C s
130 -6.228606 5 C s 68 -6.193361 3 C s
213 -5.308581 8 C s 219 -5.278485 8 C py
103 -4.665978 4 C py 126 -4.628183 5 C s
Vector 115 Occ=0.000000D+00 E= 6.615548D-01
MO Center= 8.4D-01, -2.7D-01, 5.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 15.985865 10 S s 160 -14.040010 6 C px
161 13.005847 6 C py 217 -11.768876 8 C s
162 -8.279344 6 C pz 73 -7.548948 3 C px
184 -7.374106 7 C s 97 6.901171 4 C s
126 -6.923077 5 C s 72 6.857530 3 C s
Vector 116 Occ=0.000000D+00 E= 6.725787D-01
MO Center= 2.3D-01, 9.0D-01, 3.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.842828 8 C s 72 -3.340421 3 C s
14 -3.128555 1 C s 184 2.782270 7 C s
188 2.267341 7 C s 73 -1.959062 3 C px
162 1.956192 6 C pz 97 1.765307 4 C s
219 1.758119 8 C py 267 -1.470097 10 S s
Vector 117 Occ=0.000000D+00 E= 6.769611D-01
MO Center= -1.9D+00, 1.3D+00, -7.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.139152 6 C s 72 7.414476 3 C s
217 -7.110800 8 C s 274 -5.026052 10 S s
74 -4.951542 3 C py 10 4.534366 1 C s
188 -3.282001 7 C s 126 3.187288 5 C s
11 -2.141520 1 C px 103 2.082349 4 C py
Vector 118 Occ=0.000000D+00 E= 6.845432D-01
MO Center= -1.4D+00, 9.0D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.829575 6 C s 155 5.917165 6 C s
10 4.985256 1 C s 74 -4.503767 3 C py
101 -4.477194 4 C s 72 -4.311263 3 C s
132 3.985814 5 C py 102 -3.847602 4 C px
73 3.567166 3 C px 43 3.427142 2 O s
Vector 119 Occ=0.000000D+00 E= 6.884829D-01
MO Center= -2.5D-01, 2.7D-01, -7.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.604829 3 C s 97 -5.236184 4 C s
72 4.995663 3 C s 217 -4.566853 8 C s
160 -4.171882 6 C px 155 -3.730148 6 C s
126 3.329269 5 C s 274 3.220715 10 S s
161 2.700400 6 C py 188 -2.566713 7 C s
Vector 120 Occ=0.000000D+00 E= 6.887270D-01
MO Center= 5.4D-01, -3.7D-01, 3.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.539826 6 C s 72 -7.742076 3 C s
274 7.498507 10 S s 126 -7.380640 5 C s
132 4.961892 5 C py 101 -4.637471 4 C s
184 -4.550808 7 C s 161 3.895075 6 C py
102 -3.854893 4 C px 342 -3.831461 15 H s
Vector 121 Occ=0.000000D+00 E= 7.062749D-01
MO Center= -1.5D+00, 1.3D+00, -1.4D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -24.113234 8 C s 72 22.608012 3 C s
159 14.161131 6 C s 188 -13.077524 7 C s
10 11.712408 1 C s 74 -7.059643 3 C py
219 -6.927483 8 C py 68 -6.823791 3 C s
160 -6.690243 6 C px 130 -5.409324 5 C s
Vector 122 Occ=0.000000D+00 E= 7.092569D-01
MO Center= -2.1D+00, 1.3D+00, -6.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -18.027195 8 C s 72 17.552259 3 C s
10 10.486742 1 C s 159 9.962361 6 C s
188 -9.896385 7 C s 14 5.991492 1 C s
219 -5.712135 8 C py 74 -5.651254 3 C py
130 -5.339915 5 C s 311 -4.551960 12 H s
Vector 123 Occ=0.000000D+00 E= 7.172908D-01
MO Center= -4.9D-01, 2.9D-01, -2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.673567 3 C s 217 -12.144007 8 C s
130 -7.844075 5 C s 188 -7.591361 7 C s
126 6.925398 5 C s 101 6.566580 4 C s
219 -6.216018 8 C py 97 -6.150826 4 C s
68 -4.807440 3 C s 161 -4.577701 6 C py
Vector 124 Occ=0.000000D+00 E= 7.280871D-01
MO Center= -3.1D-01, -3.1D-01, -3.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.652212 8 C s 72 16.808553 3 C s
159 12.085532 6 C s 188 -8.824684 7 C s
74 -7.246233 3 C py 126 5.463754 5 C s
219 -5.002688 8 C py 10 -4.313671 1 C s
160 -3.933305 6 C px 130 -3.567376 5 C s
Vector 125 Occ=0.000000D+00 E= 7.324390D-01
MO Center= -5.3D-01, 7.3D-01, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.558705 8 C s 184 -4.053380 7 C s
159 -3.999510 6 C s 128 3.809463 5 C py
132 -3.790040 5 C py 131 3.368545 5 C px
101 3.217511 4 C s 97 -3.163176 4 C s
72 3.135036 3 C s 12 -3.067094 1 C py
Vector 126 Occ=0.000000D+00 E= 7.421591D-01
MO Center= 5.1D-01, 2.0D-01, 2.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -4.787572 10 S s 10 4.423659 1 C s
14 4.286829 1 C s 217 3.185320 8 C s
161 -3.037016 6 C py 162 2.426694 6 C pz
160 2.304716 6 C px 133 -1.918071 5 C pz
104 1.853551 4 C pz 188 1.701345 7 C s
Vector 127 Occ=0.000000D+00 E= 7.455206D-01
MO Center= -5.8D-01, 9.6D-01, -4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.924376 6 C s 217 -19.025050 8 C s
102 -12.106818 4 C px 161 11.710378 6 C py
101 -11.294292 4 C s 74 -11.117781 3 C py
103 10.372724 4 C py 132 9.936170 5 C py
274 9.910192 10 S s 14 -9.199754 1 C s
Vector 128 Occ=0.000000D+00 E= 7.507199D-01
MO Center= -5.7D-02, 3.1D-01, -7.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.770421 6 C s 101 -16.637839 4 C s
132 16.698790 5 C py 72 -16.192398 3 C s
102 -15.741695 4 C px 130 11.671245 5 C s
74 -11.579835 3 C py 104 -10.498665 4 C pz
68 -9.601358 3 C s 14 9.072306 1 C s
Vector 129 Occ=0.000000D+00 E= 7.748347D-01
MO Center= -2.6D-01, 1.6D+00, -5.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.246624 8 C s 159 -15.069824 6 C s
74 14.235643 3 C py 14 -14.155515 1 C s
10 -10.786981 1 C s 103 -10.316484 4 C py
72 -8.606767 3 C s 188 8.400198 7 C s
160 7.611933 6 C px 161 -6.490298 6 C py
Vector 130 Occ=0.000000D+00 E= 7.766622D-01
MO Center= -7.5D-02, -3.6D-02, -4.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.789764 3 C s 217 -13.366197 8 C s
188 -7.744781 7 C s 14 -7.617412 1 C s
160 -6.916800 6 C px 274 5.648229 10 S s
73 -5.371410 3 C px 126 -5.307341 5 C s
159 5.053399 6 C s 219 -4.759474 8 C py
Vector 131 Occ=0.000000D+00 E= 7.867752D-01
MO Center= -3.4D-01, 2.4D-01, -2.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.029844 5 C s 217 -8.870782 8 C s
155 -8.642048 6 C s 274 7.583986 10 S s
72 7.290739 3 C s 160 -6.885405 6 C px
188 -5.660796 7 C s 103 5.117815 4 C py
213 -4.399240 8 C s 161 4.263292 6 C py
Vector 132 Occ=0.000000D+00 E= 8.013955D-01
MO Center= 6.5D-01, -9.2D-02, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.427461 3 C s 217 -19.748480 8 C s
188 -12.527022 7 C s 131 11.588696 5 C px
219 -9.646897 8 C py 160 -8.167025 6 C px
159 7.512108 6 C s 133 7.473613 5 C pz
190 6.875677 7 C py 342 -6.785505 15 H s
Vector 133 Occ=0.000000D+00 E= 8.047260D-01
MO Center= -6.8D-01, 2.1D-01, -4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.679561 8 C s 159 -19.043074 6 C s
72 -13.836293 3 C s 188 12.223488 7 C s
213 12.184731 8 C s 74 11.885876 3 C py
14 -11.284060 1 C s 10 -9.301492 1 C s
184 -8.926485 7 C s 274 -8.261957 10 S s
Vector 134 Occ=0.000000D+00 E= 8.106054D-01
MO Center= 4.6D-01, 9.8D-02, 2.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 12.925049 10 S s 161 11.484013 6 C py
213 9.065410 8 C s 160 -8.793761 6 C px
97 8.200497 4 C s 155 -6.839792 6 C s
68 -6.700559 3 C s 103 6.082394 4 C py
73 -5.699400 3 C px 14 -5.579532 1 C s
Vector 135 Occ=0.000000D+00 E= 8.206941D-01
MO Center= -2.7D-02, 2.8D-01, 2.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.987811 4 C s 68 -7.576410 3 C s
155 -6.505227 6 C s 213 6.148322 8 C s
274 4.431914 10 S s 190 4.163839 7 C py
128 -3.881848 5 C py 73 -3.798886 3 C px
72 -3.535309 3 C s 101 -3.415314 4 C s
Vector 136 Occ=0.000000D+00 E= 8.235306D-01
MO Center= 1.3D-01, 7.3D-02, -3.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.217654 4 C s 126 6.053011 5 C s
68 -5.755008 3 C s 190 4.841575 7 C py
267 -3.607938 10 S s 213 3.534787 8 C s
157 -3.245567 6 C py 217 2.950610 8 C s
155 -2.852887 6 C s 161 -2.813133 6 C py
Vector 137 Occ=0.000000D+00 E= 8.374380D-01
MO Center= 1.5D-01, -8.3D-02, 7.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.347722 8 C s 274 9.504338 10 S s
161 8.344793 6 C py 72 -7.680465 3 C s
101 -7.617764 4 C s 126 -7.141008 5 C s
159 5.339921 6 C s 160 -5.237333 6 C px
130 5.084504 5 C s 102 -4.103203 4 C px
Vector 138 Occ=0.000000D+00 E= 8.398041D-01
MO Center= 7.0D-01, -6.8D-02, 4.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 9.954517 10 S s 161 8.341963 6 C py
217 -7.212579 8 C s 159 7.065892 6 C s
213 6.783281 8 C s 160 -5.237988 6 C px
101 -5.110500 4 C s 162 -5.023158 6 C pz
103 3.793184 4 C py 190 -3.553855 7 C py
Vector 139 Occ=0.000000D+00 E= 8.515207D-01
MO Center= 1.9D-01, 2.8D-01, 2.9D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.368718 3 C s 217 -25.077583 8 C s
188 -14.063662 7 C s 159 13.813887 6 C s
160 -12.123060 6 C px 274 12.127711 10 S s
68 11.704877 3 C s 74 -10.579635 3 C py
155 8.793385 6 C s 161 8.456537 6 C py
Vector 140 Occ=0.000000D+00 E= 8.695482D-01
MO Center= 1.2D+00, -1.2D+00, 7.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.155126 3 C s 184 10.799666 7 C s
217 -10.293520 8 C s 155 -9.063047 6 C s
159 8.212820 6 C s 274 -7.657037 10 S s
213 -6.538352 8 C s 126 5.808632 5 C s
74 -5.289454 3 C py 188 -4.641386 7 C s
Vector 141 Occ=0.000000D+00 E= 8.728579D-01
MO Center= 2.1D-01, -6.2D-01, 2.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.701213 6 C s 213 5.334216 8 C s
217 -5.193212 8 C s 101 -4.865906 4 C s
97 -4.691606 4 C s 102 -4.626753 4 C px
10 -4.549906 1 C s 267 -4.323860 10 S s
74 -4.099095 3 C py 155 -3.990550 6 C s
Vector 142 Occ=0.000000D+00 E= 8.869472D-01
MO Center= -7.1D-02, 5.3D-01, -1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.360392 6 C s 217 -4.403405 8 C s
74 -4.068549 3 C py 10 -3.438746 1 C s
103 2.699527 4 C py 43 2.417544 2 O s
102 -2.254362 4 C px 97 1.863476 4 C s
188 -1.655339 7 C s 161 1.638309 6 C py
Vector 143 Occ=0.000000D+00 E= 9.068811D-01
MO Center= -1.3D+00, 1.5D+00, -7.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -18.461595 6 C s 10 17.961909 1 C s
43 -10.846409 2 O s 102 10.101949 4 C px
74 9.226273 3 C py 132 -8.562094 5 C py
101 8.451354 4 C s 72 6.925296 3 C s
130 -6.942708 5 C s 104 6.624516 4 C pz
Vector 144 Occ=0.000000D+00 E= 9.089310D-01
MO Center= 1.7D-01, 4.2D-01, 1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.861724 3 C s 155 -9.127871 6 C s
102 4.539059 4 C px 97 -4.313083 4 C s
132 -4.283231 5 C py 159 -4.271723 6 C s
215 -4.088662 8 C py 128 -3.764510 5 C py
131 -3.523242 5 C px 10 3.484596 1 C s
Vector 145 Occ=0.000000D+00 E= 9.383335D-01
MO Center= 6.4D-01, -4.4D-01, 5.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.608459 8 C s 72 -6.436324 3 C s
68 -6.329499 3 C s 10 -5.967216 1 C s
43 5.064471 2 O s 217 5.064863 8 C s
98 -4.705407 4 C px 128 4.136233 5 C py
70 -3.385101 3 C py 215 -3.369941 8 C py
Vector 146 Occ=0.000000D+00 E= 9.422581D-01
MO Center= 3.9D-01, -2.2D-01, 4.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.777293 6 C s 217 -7.631875 8 C s
68 5.167057 3 C s 213 -4.482080 8 C s
98 4.223416 4 C px 10 4.192160 1 C s
72 4.092018 3 C s 126 -3.761777 5 C s
184 3.737312 7 C s 188 -3.411430 7 C s
Vector 147 Occ=0.000000D+00 E= 9.526915D-01
MO Center= 4.9D-01, 1.0D-01, 4.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.782622 8 C s 126 -9.714386 5 C s
184 -9.084758 7 C s 97 8.758639 4 C s
72 -6.400838 3 C s 155 6.097119 6 C s
68 -5.082701 3 C s 10 4.782975 1 C s
217 4.577028 8 C s 130 4.032766 5 C s
Vector 148 Occ=0.000000D+00 E= 9.737511D-01
MO Center= 5.4D-01, -1.2D+00, 8.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.407875 6 C s 217 -14.380984 8 C s
72 9.717648 3 C s 188 -6.725526 7 C s
74 -5.801074 3 C py 68 5.256402 3 C s
43 -4.680868 2 O s 155 -4.569457 6 C s
10 4.392152 1 C s 185 3.286126 7 C px
Vector 149 Occ=0.000000D+00 E= 9.856794D-01
MO Center= 2.6D-01, -4.9D-01, 3.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.150081 8 C s 159 -4.111854 6 C s
213 3.968098 8 C s 72 -3.948273 3 C s
188 3.381204 7 C s 246 -3.162905 9 O s
184 -3.023246 7 C s 155 2.970354 6 C s
74 2.243933 3 C py 216 -2.209922 8 C pz
Vector 150 Occ=0.000000D+00 E= 9.942217D-01
MO Center= -2.6D-01, -7.0D-02, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.390282 3 C s 213 6.995598 8 C s
184 -5.639547 7 C s 217 -3.949397 8 C s
215 -3.692112 8 C py 68 3.287808 3 C s
159 3.243799 6 C s 155 3.208328 6 C s
214 2.822808 8 C px 10 2.624543 1 C s
Vector 151 Occ=0.000000D+00 E= 1.007747D+00
MO Center= -1.8D+00, 1.2D+00, -1.1D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.346414 3 C s 213 3.624542 8 C s
217 -3.604291 8 C s 10 3.555897 1 C s
101 3.553220 4 C s 68 2.865000 3 C s
43 -2.561611 2 O s 274 -2.275875 10 S s
188 -2.227487 7 C s 130 -2.040333 5 C s
Vector 152 Occ=0.000000D+00 E= 1.021988D+00
MO Center= -1.2D-01, 1.4D-01, -1.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.302284 3 C s 68 13.634784 3 C s
159 13.402176 6 C s 217 -12.314070 8 C s
97 -7.821562 4 C s 43 -6.725370 2 O s
10 6.489832 1 C s 213 6.365666 8 C s
188 -6.285302 7 C s 74 -5.319245 3 C py
Vector 153 Occ=0.000000D+00 E= 1.029151D+00
MO Center= -1.8D-01, 1.9D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.517593 3 C s 217 -9.362476 8 C s
10 7.678759 1 C s 101 6.713029 4 C s
188 -5.984741 7 C s 43 -5.387296 2 O s
184 -5.344378 7 C s 130 -4.295151 5 C s
160 -3.979325 6 C px 132 -3.915603 5 C py
Vector 154 Occ=0.000000D+00 E= 1.045249D+00
MO Center= 1.5D-02, 3.6D-01, 3.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.003067 3 C s 70 -7.971324 3 C py
97 7.928146 4 C s 43 7.490436 2 O s
155 6.233999 6 C s 159 -6.128431 6 C s
213 -6.015457 8 C s 98 -4.110620 4 C px
184 -4.088186 7 C s 73 3.960194 3 C px
Vector 155 Occ=0.000000D+00 E= 1.068655D+00
MO Center= 5.6D-01, -1.9D-01, 4.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -15.507467 7 C s 72 15.389724 3 C s
217 -14.134584 8 C s 126 11.471874 5 C s
159 10.068310 6 C s 156 -8.449840 6 C px
188 -8.231767 7 C s 157 -7.415600 6 C py
68 6.949913 3 C s 128 -6.281272 5 C py
Vector 156 Occ=0.000000D+00 E= 1.085417D+00
MO Center= -1.4D-01, 4.2D-01, -2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.278870 3 C s 217 -12.635842 8 C s
70 -9.035526 3 C py 97 8.533646 4 C s
188 -8.408242 7 C s 215 -7.959360 8 C py
101 7.814591 4 C s 130 -7.372130 5 C s
213 -7.198715 8 C s 69 -6.106680 3 C px
Vector 157 Occ=0.000000D+00 E= 1.089614D+00
MO Center= -3.2D-01, 3.2D-01, -2.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.089944 3 C s 217 -15.884271 8 C s
101 12.479806 4 C s 130 -11.343030 5 C s
188 -11.316655 7 C s 97 9.546346 4 C s
126 -9.393514 5 C s 132 -8.328355 5 C py
69 -8.019182 3 C px 43 -7.776142 2 O s
Vector 158 Occ=0.000000D+00 E= 1.106584D+00
MO Center= 1.4D-01, -4.6D-02, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.467953 4 C s 215 -6.085691 8 C py
186 5.775144 7 C py 214 -4.832468 8 C px
246 -4.850627 9 O s 10 -4.189839 1 C s
99 -4.029451 4 C py 127 3.850725 5 C px
126 -3.727095 5 C s 98 -3.472409 4 C px
Vector 159 Occ=0.000000D+00 E= 1.140471D+00
MO Center= -7.5D-01, 1.9D-01, -3.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 10.004437 8 C py 213 9.804010 8 C s
70 9.605498 3 C py 97 -6.953287 4 C s
185 -5.937154 7 C px 10 5.178742 1 C s
43 -5.129486 2 O s 157 -4.849630 6 C py
69 4.500969 3 C px 68 -4.102868 3 C s
Vector 160 Occ=0.000000D+00 E= 1.152928D+00
MO Center= -8.7D-01, 7.4D-01, -5.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.697017 3 C s 217 -3.966017 8 C s
214 3.270314 8 C px 246 2.530752 9 O s
188 -2.188704 7 C s 68 -2.159718 3 C s
71 -2.108648 3 C pz 97 1.950766 4 C s
69 -1.788559 3 C px 98 -1.757399 4 C px
Vector 161 Occ=0.000000D+00 E= 1.163453D+00
MO Center= 3.8D-01, 4.4D-01, 2.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.309714 5 C s 274 4.926628 10 S s
217 -3.923222 8 C s 97 -3.565966 4 C s
160 -3.460486 6 C px 184 -3.215188 7 C s
155 -3.072153 6 C s 161 2.935323 6 C py
157 -2.717991 6 C py 99 2.627589 4 C py
Vector 162 Occ=0.000000D+00 E= 1.171929D+00
MO Center= -1.2D+00, 8.4D-01, -6.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.459336 7 C s 214 -7.907475 8 C px
68 7.382345 3 C s 97 -6.792246 4 C s
217 5.965273 8 C s 72 -5.672915 3 C s
246 -5.481257 9 O s 216 -5.401531 8 C pz
70 -5.120738 3 C py 213 -4.869668 8 C s
Vector 163 Occ=0.000000D+00 E= 1.182012D+00
MO Center= -4.4D-01, 1.2D+00, -1.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.604538 5 C s 97 -4.072024 4 C s
99 4.062068 4 C py 184 -3.950375 7 C s
274 3.547541 10 S s 217 -2.828210 8 C s
159 2.472004 6 C s 161 2.450187 6 C py
160 -2.236043 6 C px 10 -2.147909 1 C s
Vector 164 Occ=0.000000D+00 E= 1.190331D+00
MO Center= -5.0D-01, 7.5D-01, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.796575 3 C s 97 -10.422786 4 C s
155 -8.835542 6 C s 126 6.543288 5 C s
99 6.221548 4 C py 213 -6.197159 8 C s
274 4.684236 10 S s 184 4.281680 7 C s
70 -4.167104 3 C py 161 3.983740 6 C py
Vector 165 Occ=0.000000D+00 E= 1.221861D+00
MO Center= -7.6D-01, 6.0D-01, -4.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.687064 3 C s 43 -2.760269 2 O s
97 -2.364325 4 C s 159 -2.269920 6 C s
10 2.234373 1 C s 217 2.074910 8 C s
74 1.595210 3 C py 213 -1.579056 8 C s
126 1.487111 5 C s 216 -1.410638 8 C pz
Vector 166 Occ=0.000000D+00 E= 1.235952D+00
MO Center= -1.3D+00, 1.4D+00, -7.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.455853 8 C s 68 6.540462 3 C s
159 -5.866965 6 C s 43 -5.223343 2 O s
74 5.179206 3 C py 188 4.803628 7 C s
72 -4.514822 3 C s 126 -4.366543 5 C s
160 3.947233 6 C px 157 3.656229 6 C py
Vector 167 Occ=0.000000D+00 E= 1.241430D+00
MO Center= -1.1D+00, 9.1D-01, -6.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.530983 8 C s 68 3.346812 3 C s
159 -3.335267 6 C s 184 2.869128 7 C s
188 2.552880 7 C s 72 -2.487982 3 C s
160 2.437093 6 C px 126 2.346536 5 C s
274 -2.343549 10 S s 155 -1.957317 6 C s
Vector 168 Occ=0.000000D+00 E= 1.259797D+00
MO Center= -2.1D-01, 7.7D-01, -6.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.717818 3 C s 97 -16.657543 4 C s
213 -15.009763 8 C s 155 -14.629014 6 C s
184 13.623463 7 C s 126 11.435063 5 C s
127 -7.253166 5 C px 156 6.919037 6 C px
186 6.122810 7 C py 99 5.947596 4 C py
Vector 169 Occ=0.000000D+00 E= 1.267148D+00
MO Center= -8.7D-01, 1.0D+00, -5.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.152292 5 C s 184 11.672092 7 C s
159 -11.401596 6 C s 155 -10.367320 6 C s
68 9.958793 3 C s 97 -9.284001 4 C s
217 8.390152 8 C s 157 -6.943756 6 C py
186 6.795689 7 C py 102 5.683642 4 C px
Vector 170 Occ=0.000000D+00 E= 1.282238D+00
MO Center= -1.9D+00, 9.7D-01, -1.1D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -7.288891 8 C s 184 7.219425 7 C s
72 6.319223 3 C s 246 3.265911 9 O s
155 -3.127552 6 C s 186 2.974530 7 C py
274 -2.958365 10 S s 161 -2.915716 6 C py
126 2.870044 5 C s 69 -2.798029 3 C px
Vector 171 Occ=0.000000D+00 E= 1.304541D+00
MO Center= -4.9D-01, -9.8D-02, -2.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 20.802319 7 C s 126 18.029346 5 C s
155 -15.835779 6 C s 97 -14.109158 4 C s
68 9.122778 3 C s 213 -9.022012 8 C s
186 7.687448 7 C py 99 7.113416 4 C py
39 6.758864 2 O s 214 -6.769115 8 C px
Vector 172 Occ=0.000000D+00 E= 1.308034D+00
MO Center= -6.8D-01, 2.4D-01, -2.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 32.372612 8 C s 155 28.095987 6 C s
97 26.074724 4 C s 126 -26.089905 5 C s
184 -25.019068 7 C s 68 -24.567843 3 C s
186 -12.225633 7 C py 70 11.400558 3 C py
99 -11.112368 4 C py 214 10.558594 8 C px
Vector 173 Occ=0.000000D+00 E= 1.321276D+00
MO Center= -5.0D-01, 4.3D-01, -4.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.900595 8 C s 126 6.488189 5 C s
68 3.781641 3 C s 155 -3.199287 6 C s
214 -3.029568 8 C px 128 -2.646701 5 C py
157 -2.619297 6 C py 246 -2.552163 9 O s
70 -2.125896 3 C py 10 2.062033 1 C s
Vector 174 Occ=0.000000D+00 E= 1.331851D+00
MO Center= -4.7D-03, 1.4D-01, 3.0D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.629406 4 C s 184 -16.073548 7 C s
155 9.824058 6 C s 213 6.910209 8 C s
99 -6.045944 4 C py 156 -5.387498 6 C px
68 -5.350080 3 C s 186 -4.958536 7 C py
159 4.241236 6 C s 127 4.124115 5 C px
Vector 175 Occ=0.000000D+00 E= 1.354418D+00
MO Center= -1.0D+00, 2.4D-01, -5.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.890441 5 C s 72 -15.339626 3 C s
217 12.990464 8 C s 213 -11.134630 8 C s
155 -10.848808 6 C s 97 -8.534143 4 C s
188 8.320752 7 C s 99 6.193656 4 C py
127 -6.136790 5 C px 68 5.927374 3 C s
Vector 176 Occ=0.000000D+00 E= 1.369149D+00
MO Center= -6.4D-01, 5.5D-01, -4.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.098592 6 C s 213 2.772502 8 C s
184 -2.471553 7 C s 98 1.862577 4 C px
10 -1.815441 1 C s 155 1.721907 6 C s
156 -1.613649 6 C px 101 -1.588300 4 C s
70 1.541502 3 C py 102 -1.538080 4 C px
Vector 177 Occ=0.000000D+00 E= 1.373688D+00
MO Center= -1.3D+00, 1.7D-01, -9.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.802003 5 C s 217 4.848406 8 C s
72 -4.638320 3 C s 213 -4.552973 8 C s
159 -4.248369 6 C s 155 -3.948005 6 C s
218 2.641316 8 C px 98 -2.496763 4 C px
188 2.502136 7 C s 127 -2.368366 5 C px
Vector 178 Occ=0.000000D+00 E= 1.379293D+00
MO Center= -1.3D-01, -5.9D-02, 8.0D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.546985 4 C s 126 -9.662321 5 C s
184 -8.097941 7 C s 213 7.718680 8 C s
155 -5.909841 6 C s 214 4.852668 8 C px
10 -4.526399 1 C s 99 -4.124625 4 C py
242 3.752230 9 O s 216 3.426357 8 C pz
Vector 179 Occ=0.000000D+00 E= 1.381899D+00
MO Center= -4.2D-01, 7.2D-02, -2.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.373441 6 C s 97 -7.228681 4 C s
185 -6.640209 7 C px 10 -5.959354 1 C s
184 5.952404 7 C s 215 5.499792 8 C py
43 5.069743 2 O s 68 -5.015197 3 C s
159 4.539868 6 C s 187 -4.304418 7 C pz
Vector 180 Occ=0.000000D+00 E= 1.404601D+00
MO Center= -4.9D-01, 4.7D-01, -2.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.118596 1 C s 72 6.901049 3 C s
242 -4.306039 9 O s 217 -3.488233 8 C s
130 -3.304821 5 C s 101 3.116075 4 C s
215 -3.035045 8 C py 43 -3.006877 2 O s
185 2.783256 7 C px 188 -2.615091 7 C s
Vector 181 Occ=0.000000D+00 E= 1.413672D+00
MO Center= -4.2D-01, 4.5D-01, -1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.855280 4 C s 10 -6.702349 1 C s
14 -6.033903 1 C s 72 5.440735 3 C s
98 -5.086964 4 C px 242 5.101327 9 O s
215 4.805498 8 C py 126 4.674710 5 C s
68 -4.348286 3 C s 159 -4.223154 6 C s
Vector 182 Occ=0.000000D+00 E= 1.423705D+00
MO Center= -4.7D-01, 5.0D-01, -1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.338170 3 C s 155 -13.070547 6 C s
159 9.544762 6 C s 217 -8.453947 8 C s
184 7.387027 7 C s 97 -7.295831 4 C s
69 6.731680 3 C px 72 6.526333 3 C s
98 4.651012 4 C px 14 -4.482498 1 C s
Vector 183 Occ=0.000000D+00 E= 1.447826D+00
MO Center= -6.9D-01, 7.3D-01, -3.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.144524 3 C s 213 -9.380928 8 C s
184 8.135588 7 C s 217 6.083406 8 C s
155 -5.335562 6 C s 274 -4.366196 10 S s
186 3.910537 7 C py 126 3.890260 5 C s
188 3.879391 7 C s 214 -3.833512 8 C px
Vector 184 Occ=0.000000D+00 E= 1.460254D+00
MO Center= -4.9D-01, 2.9D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.337785 3 C s 98 6.222353 4 C px
10 5.405689 1 C s 128 -5.073912 5 C py
39 -4.448430 2 O s 100 4.038610 4 C pz
126 -3.974736 5 C s 14 3.684697 1 C s
155 -3.552706 6 C s 43 -3.356338 2 O s
Vector 185 Occ=0.000000D+00 E= 1.464885D+00
MO Center= 5.5D-01, -5.4D-01, 6.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.716272 5 C s 184 8.705532 7 C s
155 -6.759230 6 C s 274 -5.200736 10 S s
72 4.879774 3 C s 98 -3.815618 4 C px
161 -3.540380 6 C py 101 3.397953 4 C s
186 3.214212 7 C py 127 -2.998676 5 C px
Vector 186 Occ=0.000000D+00 E= 1.473535D+00
MO Center= 4.3D-01, 4.5D-01, 2.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.508436 6 C s 184 -9.381480 7 C s
217 8.911204 8 C s 72 -8.592087 3 C s
97 7.229548 4 C s 10 -6.709687 1 C s
213 -6.627599 8 C s 159 -5.857242 6 C s
98 -5.770808 4 C px 128 5.112017 5 C py
Vector 187 Occ=0.000000D+00 E= 1.480821D+00
MO Center= -9.1D-01, 8.6D-01, -4.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.715606 3 C s 126 19.647300 5 C s
97 -15.538869 4 C s 155 -14.089310 6 C s
184 12.655617 7 C s 213 -10.933991 8 C s
214 -9.620986 8 C px 242 -9.587741 9 O s
70 -8.823133 3 C py 99 8.199837 4 C py
Vector 188 Occ=0.000000D+00 E= 1.492698D+00
MO Center= -8.2D-01, 5.4D-01, -5.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.514739 4 C s 217 7.658832 8 C s
72 -6.705008 3 C s 213 -6.503534 8 C s
39 5.679639 2 O s 68 -5.589118 3 C s
70 -5.410153 3 C py 188 4.943726 7 C s
184 4.770910 7 C s 274 -3.513501 10 S s
Vector 189 Occ=0.000000D+00 E= 1.500561D+00
MO Center= -5.3D-01, 3.0D-01, -3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.060909 6 C s 184 -14.735849 7 C s
68 -11.647521 3 C s 126 -10.698161 5 C s
213 8.958081 8 C s 70 8.824988 3 C py
214 7.558180 8 C px 186 -6.388446 7 C py
39 -5.459844 2 O s 242 5.421485 9 O s
Vector 190 Occ=0.000000D+00 E= 1.510290D+00
MO Center= 5.6D-01, -3.7D-01, 3.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.348401 7 C s 155 -9.190017 6 C s
68 9.040904 3 C s 126 6.433659 5 C s
97 -6.245063 4 C s 274 5.813975 10 S s
156 4.877979 6 C px 185 4.082876 7 C px
72 -3.463498 3 C s 161 3.440443 6 C py
Vector 191 Occ=0.000000D+00 E= 1.519011D+00
MO Center= -1.8D-01, 1.7D-01, 7.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.706339 4 C s 126 -7.338966 5 C s
213 -6.975017 8 C s 72 -6.277681 3 C s
155 5.013413 6 C s 217 4.717258 8 C s
99 -4.035003 4 C py 127 3.934002 5 C px
185 -3.389177 7 C px 128 -3.039248 5 C py
Vector 192 Occ=0.000000D+00 E= 1.531374D+00
MO Center= -3.0D-01, 1.1D+00, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.302661 7 C s 155 -11.040248 6 C s
72 -9.795119 3 C s 97 7.055422 4 C s
101 -7.039301 4 C s 132 6.209589 5 C py
130 5.653434 5 C s 14 -5.549884 1 C s
159 4.987957 6 C s 68 -4.555964 3 C s
Vector 193 Occ=0.000000D+00 E= 1.533542D+00
MO Center= -5.3D-02, 5.1D-01, -9.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.791334 4 C s 213 -12.014989 8 C s
126 -8.431467 5 C s 99 -6.179314 4 C py
127 5.844811 5 C px 155 5.504783 6 C s
128 -5.279280 5 C py 156 -3.741454 6 C px
39 -3.668190 2 O s 129 3.495615 5 C pz
Vector 194 Occ=0.000000D+00 E= 1.558376D+00
MO Center= 2.3D-01, 6.5D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -16.787542 6 C s 126 16.514237 5 C s
217 -13.006151 8 C s 72 11.063366 3 C s
159 10.322180 6 C s 68 -9.222761 3 C s
74 -6.924473 3 C py 188 -6.591313 7 C s
157 -6.246532 6 C py 128 -4.838444 5 C py
Vector 195 Occ=0.000000D+00 E= 1.576053D+00
MO Center= -7.1D-01, 1.6D-01, -3.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.269727 3 C s 97 -15.755881 4 C s
72 -11.258230 3 C s 126 11.298677 5 C s
217 10.991512 8 C s 157 -9.509099 6 C py
214 -8.712829 8 C px 69 8.004554 3 C px
128 -7.547704 5 C py 213 -7.349540 8 C s
Vector 196 Occ=0.000000D+00 E= 1.581381D+00
MO Center= -2.2D+00, 1.4D+00, -1.3D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.283088 3 C s 217 7.111130 8 C s
97 -6.672345 4 C s 159 -6.406680 6 C s
72 -4.781252 3 C s 188 3.663047 7 C s
320 -3.589793 13 H s 74 3.333167 3 C py
126 3.209006 5 C s 13 -3.128469 1 C pz
Vector 197 Occ=0.000000D+00 E= 1.599380D+00
MO Center= -1.5D+00, 1.4D+00, -8.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.474015 6 C s 217 -9.142753 8 C s
74 -7.046198 3 C py 126 6.920254 5 C s
97 -5.970387 4 C s 102 -5.798497 4 C px
128 -5.535058 5 C py 98 5.401346 4 C px
132 5.154819 5 C py 101 -5.094086 4 C s
Vector 198 Occ=0.000000D+00 E= 1.604591D+00
MO Center= 3.5D-02, 6.3D-01, 3.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.462337 3 C s 126 -8.807655 5 C s
217 6.550784 8 C s 159 -5.381169 6 C s
14 -5.320577 1 C s 184 -4.702078 7 C s
215 -4.488035 8 C py 155 4.445064 6 C s
131 -4.081824 5 C px 214 3.993890 8 C px
Vector 199 Occ=0.000000D+00 E= 1.621127D+00
MO Center= -6.5D-01, 9.8D-01, -3.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 15.442850 3 C py 213 11.558261 8 C s
39 -10.769208 2 O s 215 8.977632 8 C py
72 -8.020151 3 C s 217 7.826099 8 C s
98 7.508451 4 C px 128 -6.839836 5 C py
10 6.456329 1 C s 43 -6.394884 2 O s
Vector 200 Occ=0.000000D+00 E= 1.640445D+00
MO Center= -7.3D-01, 5.7D-01, -4.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.795328 1 C s 126 -10.926757 5 C s
155 8.777249 6 C s 242 -7.215355 9 O s
214 -6.433173 8 C px 39 6.062804 2 O s
69 6.059173 3 C px 184 -5.623350 7 C s
72 4.448855 3 C s 216 -4.355875 8 C pz
Vector 201 Occ=0.000000D+00 E= 1.651864D+00
MO Center= -6.4D-01, 7.0D-01, -3.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.064795 1 C s 184 -12.783854 7 C s
159 -11.082189 6 C s 213 8.024428 8 C s
43 -7.102207 2 O s 217 6.332165 8 C s
242 6.054930 9 O s 214 5.905906 8 C px
101 5.579428 4 C s 103 -5.602431 4 C py
Vector 202 Occ=0.000000D+00 E= 1.665509D+00
MO Center= 4.3D-01, 8.1D-02, 4.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.899011 6 C s 102 -3.732714 4 C px
132 3.305125 5 C py 213 3.269495 8 C s
214 3.220699 8 C px 101 -2.782465 4 C s
186 -2.635927 7 C py 74 -2.527696 3 C py
267 -2.495486 10 S s 162 2.220373 6 C pz
Vector 203 Occ=0.000000D+00 E= 1.684889D+00
MO Center= -9.3D-02, -2.0D-01, -2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.057177 1 C s 184 12.678139 7 C s
213 -10.215436 8 C s 159 8.709578 6 C s
14 7.122023 1 C s 267 -7.047878 10 S s
68 6.276058 3 C s 72 -4.766820 3 C s
74 -4.736848 3 C py 160 4.534179 6 C px
Vector 204 Occ=0.000000D+00 E= 1.690721D+00
MO Center= 3.8D-02, -5.3D-01, -8.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.681171 8 C s 155 17.496188 6 C s
184 -15.970152 7 C s 68 -10.685205 3 C s
97 8.419220 4 C s 217 7.913958 8 C s
267 -7.441927 10 S s 126 -7.327373 5 C s
159 -6.311637 6 C s 160 5.673383 6 C px
Vector 205 Occ=0.000000D+00 E= 1.700881D+00
MO Center= -5.2D-01, 3.1D-01, -2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.288758 3 C s 184 7.454591 7 C s
97 -7.014036 4 C s 126 6.874170 5 C s
155 -6.592711 6 C s 213 -5.189696 8 C s
10 4.347143 1 C s 72 4.277899 3 C s
43 -3.497268 2 O s 157 -2.871147 6 C py
Vector 206 Occ=0.000000D+00 E= 1.713544D+00
MO Center= -1.3D-01, 1.1D-01, -8.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.810996 4 C s 213 23.735781 8 C s
184 -15.445197 7 C s 126 -15.357418 5 C s
68 -12.909755 3 C s 155 12.510803 6 C s
10 10.350305 1 C s 274 9.507030 10 S s
161 9.198002 6 C py 214 9.207760 8 C px
Vector 207 Occ=0.000000D+00 E= 1.726213D+00
MO Center= -2.5D-01, 7.9D-01, -1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.795076 7 C s 10 10.711310 1 C s
68 -5.644645 3 C s 159 -5.355038 6 C s
6 -4.978428 1 C s 126 -4.862968 5 C s
215 4.182080 8 C py 155 -4.153836 6 C s
213 -3.691423 8 C s 43 -3.648281 2 O s
Vector 208 Occ=0.000000D+00 E= 1.732860D+00
MO Center= -7.7D-01, 1.0D+00, -4.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 27.569245 3 C s 213 -21.738621 8 C s
97 -21.177800 4 C s 184 19.483194 7 C s
126 18.346422 5 C s 10 15.183975 1 C s
155 -14.630399 6 C s 72 13.177220 3 C s
217 -11.437908 8 C s 69 8.689649 3 C px
Vector 209 Occ=0.000000D+00 E= 1.789955D+00
MO Center= 4.3D-02, 8.9D-03, 3.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.237139 7 C s 217 -12.532931 8 C s
155 -12.239277 6 C s 97 -11.468465 4 C s
72 11.052860 3 C s 126 10.468618 5 C s
213 -9.686700 8 C s 68 9.140073 3 C s
159 9.049206 6 C s 215 6.320976 8 C py
Vector 210 Occ=0.000000D+00 E= 1.798907D+00
MO Center= -2.0D+00, 1.6D+00, -1.2D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.351570 1 C s 6 -11.005665 1 C s
97 -10.146388 4 C s 27 -7.394689 1 C dyy
69 6.547909 3 C px 43 -6.455155 2 O s
29 -6.293384 1 C dzz 68 5.404623 3 C s
24 -5.333492 1 C dxx 98 5.172580 4 C px
Vector 211 Occ=0.000000D+00 E= 1.843832D+00
MO Center= -1.1D+00, 5.8D-01, -6.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.530997 3 C s 213 -15.114938 8 C s
70 -9.362220 3 C py 72 8.952703 3 C s
97 -8.937712 4 C s 215 -8.700802 8 C py
155 -8.572228 6 C s 126 8.217031 5 C s
184 7.860883 7 C s 242 -7.384233 9 O s
Vector 212 Occ=0.000000D+00 E= 1.859153D+00
MO Center= 7.5D-01, -4.4D-01, 4.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.306442 3 C s 126 3.879286 5 C s
213 -3.693802 8 C s 217 -3.594693 8 C s
186 3.482065 7 C py 190 3.259133 7 C py
350 3.019540 16 H s 131 2.859175 5 C px
351 2.835707 16 H s 188 -2.441763 7 C s
Vector 213 Occ=0.000000D+00 E= 1.902256D+00
MO Center= 1.3D+00, -1.2D+00, 7.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.165073 3 C s 217 -9.534354 8 C s
188 -5.489007 7 C s 160 -4.315565 6 C px
213 -3.861530 8 C s 159 3.630705 6 C s
128 3.247597 5 C py 215 -3.185146 8 C py
219 -3.200936 8 C py 74 -3.139360 3 C py
Vector 214 Occ=0.000000D+00 E= 1.941056D+00
MO Center= 5.7D-01, -1.3D+00, 3.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.946333 7 C s 155 -6.942217 6 C s
97 -5.993717 4 C s 68 5.285068 3 C s
213 -5.116821 8 C s 156 4.697989 6 C px
185 4.415281 7 C px 126 3.757050 5 C s
214 -3.685081 8 C px 242 -3.436454 9 O s
Vector 215 Occ=0.000000D+00 E= 1.964079D+00
MO Center= 5.1D-01, -9.9D-01, 2.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 3.296122 10 S s 97 -2.851606 4 C s
217 -2.761142 8 C s 159 2.520587 6 C s
160 -2.288415 6 C px 161 2.128372 6 C py
200 -1.980506 7 C dxz 68 1.774706 3 C s
281 -1.747707 10 S px 188 -1.556109 7 C s
Vector 216 Occ=0.000000D+00 E= 1.983398D+00
MO Center= -1.1D+00, 7.1D-02, -7.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.204639 10 S s 10 -1.806979 1 C s
97 -1.629583 4 C s 14 -1.555026 1 C s
231 -1.509843 8 C dyz 68 1.410834 3 C s
198 -1.276831 7 C dxx 39 1.257385 2 O s
70 -1.170291 3 C py 126 1.165102 5 C s
Vector 217 Occ=0.000000D+00 E= 2.038142D+00
MO Center= 9.7D-01, -8.2D-01, 6.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.256225 8 C s 184 -6.417793 7 C s
70 5.503076 3 C py 126 5.237312 5 C s
157 -5.129378 6 C py 215 4.632536 8 C py
217 4.580383 8 C s 72 -4.351154 3 C s
185 -4.196105 7 C px 128 -3.956327 5 C py
Vector 218 Occ=0.000000D+00 E= 2.067817D+00
MO Center= 2.9D-01, -9.8D-02, 1.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.643758 6 C s 274 -4.167462 10 S s
155 3.918396 6 C s 217 -3.830030 8 C s
184 -3.748110 7 C s 72 3.694300 3 C s
126 -3.335598 5 C s 157 2.948075 6 C py
340 2.593704 15 H s 142 -2.556582 5 C dxz
Vector 219 Occ=0.000000D+00 E= 2.077284D+00
MO Center= 6.8D-02, -1.6D-02, -4.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.176966 7 C s 159 5.712777 6 C s
155 4.900767 6 C s 274 -4.029024 10 S s
68 -3.912202 3 C s 213 3.858229 8 C s
156 -2.746176 6 C px 186 -2.657122 7 C py
340 2.638842 15 H s 74 -2.500675 3 C py
Vector 220 Occ=0.000000D+00 E= 2.095431D+00
MO Center= 5.8D-01, 1.3D-01, 3.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.342668 6 C dxy 155 6.015182 6 C s
217 -5.271957 8 C s 184 -4.804443 7 C s
72 4.547920 3 C s 173 3.993524 6 C dyz
141 3.883903 5 C dxy 126 -3.845195 5 C s
159 3.742841 6 C s 340 -3.564226 15 H s
Vector 221 Occ=0.000000D+00 E= 2.126161D+00
MO Center= -2.7D-02, 3.9D-02, -4.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 5.984364 6 C dxy 213 -5.305862 8 C s
340 -4.740234 15 H s 70 -4.628469 3 C py
141 3.729401 5 C dxy 173 3.566995 6 C dyz
350 -3.581018 16 H s 199 3.413173 7 C dxy
217 -3.318987 8 C s 155 3.183085 6 C s
Vector 222 Occ=0.000000D+00 E= 2.139959D+00
MO Center= 7.7D-01, 9.6D-01, 5.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -12.376773 5 C s 97 11.388308 4 C s
68 -7.705108 3 C s 155 6.052337 6 C s
99 -5.490791 4 C py 143 -5.005210 5 C dyy
127 4.622869 5 C px 113 4.465721 4 C dxz
213 4.440722 8 C s 184 -3.873804 7 C s
Vector 223 Occ=0.000000D+00 E= 2.193770D+00
MO Center= -1.5D+00, 1.3D+00, -8.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.835796 4 C s 126 -1.727917 5 C s
26 -1.384403 1 C dxz 217 -1.228307 8 C s
68 -1.150366 3 C s 113 1.098227 4 C dxz
170 1.019709 6 C dxy 24 0.988616 1 C dxx
55 -0.931681 2 O dxz 29 -0.925151 1 C dzz
Vector 224 Occ=0.000000D+00 E= 2.252189D+00
MO Center= -6.4D-01, 3.5D-01, -3.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.996775 4 C s 72 8.942160 3 C s
184 -8.851392 7 C s 217 -8.691263 8 C s
126 -8.134516 5 C s 155 7.448390 6 C s
214 6.029417 8 C px 188 -5.672150 7 C s
70 5.114629 3 C py 43 -4.996219 2 O s
Vector 225 Occ=0.000000D+00 E= 2.299675D+00
MO Center= 1.6D+00, -1.2D+00, 8.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.214247 5 C s 340 -5.214056 15 H s
140 4.651053 5 C dxx 142 4.542778 5 C dxz
172 -4.100764 6 C dyy 114 -3.919336 4 C dyy
159 3.850245 6 C s 93 -3.504000 4 C s
169 -3.324357 6 C dxx 330 3.164270 14 H s
Vector 226 Occ=0.000000D+00 E= 2.353336D+00
MO Center= 8.9D-01, -6.2D-01, 4.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.110346 15 H s 114 3.615037 4 C dyy
140 -3.282861 5 C dxx 330 -3.214888 14 H s
142 -3.139046 5 C dxz 126 3.003224 5 C s
122 -2.879610 5 C s 39 -2.726167 2 O s
97 -2.523064 4 C s 10 2.183561 1 C s
Vector 227 Occ=0.000000D+00 E= 2.375613D+00
MO Center= 6.7D-01, -6.0D-01, 3.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.503935 3 C s 39 4.222472 2 O s
217 -3.833070 8 C s 201 -3.641073 7 C dyy
350 3.172172 16 H s 180 -3.128676 7 C s
227 2.672672 8 C dxx 188 -2.364965 7 C s
155 -2.240495 6 C s 229 2.133472 8 C dxz
Vector 228 Occ=0.000000D+00 E= 2.385336D+00
MO Center= -1.2D+00, 3.9D-01, -7.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.854307 3 C s 39 2.670766 2 O s
86 2.292368 3 C dyz 229 2.149454 8 C dxz
217 -1.914633 8 C s 232 1.656247 8 C dzz
231 1.447681 8 C dyz 330 -1.420698 14 H s
114 1.385642 4 C dyy 188 -1.377666 7 C s
Vector 229 Occ=0.000000D+00 E= 2.390341D+00
MO Center= 2.0D+00, -1.6D+00, 1.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.850653 6 C s 10 -2.439420 1 C s
39 2.429061 2 O s 97 -2.431193 4 C s
126 2.347585 5 C s 213 -2.170106 8 C s
128 2.048990 5 C py 155 2.058626 6 C s
72 -2.009260 3 C s 132 1.929465 5 C py
Vector 230 Occ=0.000000D+00 E= 2.398497D+00
MO Center= -1.5D-01, 5.5D-01, -9.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 6.497232 4 C dyy 330 -6.455807 14 H s
72 5.830699 3 C s 340 4.415538 15 H s
93 4.013057 4 C s 142 -3.453341 5 C dxz
140 -3.081506 5 C dxx 101 2.919374 4 C s
83 2.760055 3 C dxy 213 2.708761 8 C s
Vector 231 Occ=0.000000D+00 E= 2.466917D+00
MO Center= 2.1D+00, -1.9D+00, 1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.442697 7 C s 213 -5.688769 8 C s
156 4.431030 6 C px 159 -4.110474 6 C s
217 3.470934 8 C s 158 3.356112 6 C pz
70 -3.213587 3 C py 155 -2.925561 6 C s
128 2.899526 5 C py 72 -2.648300 3 C s
Vector 232 Occ=0.000000D+00 E= 2.511199D+00
MO Center= 2.1D+00, -1.9D+00, 1.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.970329 5 C s 184 -4.096511 7 C s
97 -2.628199 4 C s 213 2.581814 8 C s
157 -2.045187 6 C py 293 -1.631629 10 S dxx
122 -1.609156 5 C s 281 1.425055 10 S px
214 1.414376 8 C px 140 -1.397258 5 C dxx
Vector 233 Occ=0.000000D+00 E= 2.532786D+00
MO Center= -2.3D-01, 5.0D-01, -1.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.699101 2 O s 159 5.157326 6 C s
230 3.268876 8 C dyy 350 -3.211936 16 H s
85 -3.114574 3 C dyy 201 3.014905 7 C dyy
122 -2.832898 5 C s 93 2.775599 4 C s
103 2.744368 4 C py 83 -2.655024 3 C dxy
Vector 234 Occ=0.000000D+00 E= 2.582811D+00
MO Center= -6.4D-01, 3.4D-02, -3.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.566076 3 C dxy 39 4.498217 2 O s
159 3.413961 6 C s 86 2.928115 3 C dyz
157 -2.855823 6 C py 217 -2.836135 8 C s
229 2.795725 8 C dxz 230 -2.769134 8 C dyy
201 -2.700092 7 C dyy 200 2.589004 7 C dxz
Vector 235 Occ=0.000000D+00 E= 2.687604D+00
MO Center= -2.3D-01, 3.7D-01, -1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.023378 2 O s 70 -3.242088 3 C py
72 2.996851 3 C s 41 -2.915337 2 O py
155 2.829089 6 C s 64 -2.779619 3 C s
350 -2.722618 16 H s 242 -2.618024 9 O s
82 -2.473161 3 C dxx 84 -2.359809 3 C dxz
Vector 236 Occ=0.000000D+00 E= 2.727401D+00
MO Center= -9.8D-01, 6.4D-01, -6.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.408765 4 C s 155 5.367585 6 C s
126 -4.759681 5 C s 83 -4.429870 3 C dxy
330 4.349304 14 H s 184 -4.253162 7 C s
68 -3.885638 3 C s 114 -3.878948 4 C dyy
340 -3.818314 15 H s 213 3.662385 8 C s
Vector 237 Occ=0.000000D+00 E= 2.743267D+00
MO Center= -1.5D+00, 1.3D+00, -8.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.856932 3 C s 97 -5.298299 4 C s
68 4.661654 3 C s 330 -4.368983 14 H s
83 4.263788 3 C dxy 114 4.232921 4 C dyy
213 -4.013574 8 C s 184 3.859195 7 C s
340 3.616847 15 H s 70 -3.492826 3 C py
Vector 238 Occ=0.000000D+00 E= 2.792793D+00
MO Center= 5.2D-01, -6.4D-01, 5.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.588564 10 S s 267 2.374118 10 S s
161 2.256909 6 C py 160 -2.076500 6 C px
126 1.923548 5 C s 360 -1.732423 17 H s
184 -1.505595 7 C s 242 1.493866 9 O s
155 -1.420157 6 C s 73 -1.405718 3 C px
Vector 239 Occ=0.000000D+00 E= 2.808336D+00
MO Center= 5.6D-01, -1.2D+00, 7.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.691296 3 C s 126 -3.613744 5 C s
360 2.795210 17 H s 267 -2.623556 10 S s
184 2.573253 7 C s 217 -2.532513 8 C s
157 2.392726 6 C py 156 2.213814 6 C px
97 2.195400 4 C s 242 -2.099618 9 O s
Vector 240 Occ=0.000000D+00 E= 2.822163D+00
MO Center= -9.0D-01, -6.3D-01, -4.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.830280 9 O s 214 4.195142 8 C px
274 -3.527179 10 S s 217 3.160548 8 C s
330 -2.811329 14 H s 114 2.623833 4 C dyy
160 2.543199 6 C px 161 -2.544371 6 C py
216 2.547727 8 C pz 83 2.524738 3 C dxy
Vector 241 Occ=0.000000D+00 E= 2.846349D+00
MO Center= -1.5D+00, 1.6D-02, -9.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.206929 9 O s 68 -7.620397 3 C s
228 -6.004014 8 C dxy 214 5.850939 8 C px
83 -5.518258 3 C dxy 184 -4.643686 7 C s
243 4.556007 9 O px 39 -4.480717 2 O s
159 -4.351884 6 C s 97 4.213748 4 C s
Vector 242 Occ=0.000000D+00 E= 2.987588D+00
MO Center= 8.0D-01, 3.8D-01, 5.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.578759 10 S s 14 -1.225467 1 C s
360 -1.208676 17 H s 157 -1.192954 6 C py
156 -1.143361 6 C px 161 1.133616 6 C py
96 1.044528 4 C pz 154 -0.979018 6 C pz
162 -0.950431 6 C pz 128 -0.924482 5 C py
Vector 243 Occ=0.000000D+00 E= 3.008778D+00
MO Center= 8.3D-01, 2.1D-01, 5.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.263844 10 S s 125 1.230108 5 C pz
340 -1.056993 15 H s 155 1.050855 6 C s
126 -0.949032 5 C s 121 -0.825785 5 C pz
170 0.785326 6 C dxy 300 -0.744311 11 H s
183 -0.730953 7 C pz 140 0.687022 5 C dxx
Vector 244 Occ=0.000000D+00 E= 3.021908D+00
MO Center= -1.6D+00, 2.0D+00, -9.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.760056 3 C s 300 -5.187940 11 H s
217 -5.083522 8 C s 188 -3.246155 7 C s
12 3.119795 1 C py 274 3.065455 10 S s
6 2.884848 1 C s 69 -2.872001 3 C px
97 2.606132 4 C s 10 -2.503134 1 C s
Vector 245 Occ=0.000000D+00 E= 3.040305D+00
MO Center= -4.3D-01, 2.1D-01, -2.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.854107 3 C s 68 1.134522 3 C s
300 -1.128766 11 H s 67 1.093237 3 C pz
217 -1.007083 8 C s 183 -0.916082 7 C pz
160 -0.876303 6 C px 14 -0.871409 1 C s
340 -0.804924 15 H s 73 -0.799380 3 C px
Vector 246 Occ=0.000000D+00 E= 3.062191D+00
MO Center= -4.8D-01, -4.6D-02, -2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.256790 8 C pz 274 1.183246 10 S s
213 -1.137531 8 C s 340 -1.116253 15 H s
330 -1.054270 14 H s 99 1.035450 4 C py
72 -0.967604 3 C s 216 -0.929815 8 C pz
70 -0.913798 3 C py 68 0.905395 3 C s
Vector 247 Occ=0.000000D+00 E= 3.073787D+00
MO Center= -4.0D-01, 1.6D+00, -1.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 4.607910 14 H s 97 4.333041 4 C s
72 4.077093 3 C s 43 -3.741200 2 O s
70 3.672746 3 C py 99 -3.627778 4 C py
300 -3.416111 11 H s 39 -2.974137 2 O s
69 -2.959387 3 C px 213 2.908120 8 C s
Vector 248 Occ=0.000000D+00 E= 3.160025D+00
MO Center= -1.8D-01, 2.5D-01, -7.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.216456 8 C s 72 4.831608 3 C s
184 4.750323 7 C s 159 4.495626 6 C s
68 2.676971 3 C s 186 2.657768 7 C py
350 2.643188 16 H s 126 -2.509382 5 C s
340 -2.494533 15 H s 188 -2.475637 7 C s
Vector 249 Occ=0.000000D+00 E= 3.177576D+00
MO Center= 7.9D-02, -1.0D-01, 4.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.139018 7 C s 186 5.032495 7 C py
213 -5.051612 8 C s 68 4.357984 3 C s
214 -4.109336 8 C px 39 3.811856 2 O s
155 -3.823884 6 C s 350 3.742191 16 H s
72 2.839835 3 C s 216 -2.721027 8 C pz
Vector 250 Occ=0.000000D+00 E= 3.219130D+00
MO Center= -1.1D+00, 1.0D+00, -6.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.386298 3 C s 97 -5.834385 4 C s
39 4.111921 2 O s 99 4.069988 4 C py
10 4.031876 1 C s 217 -3.761941 8 C s
72 3.427040 3 C s 159 3.129094 6 C s
126 3.068286 5 C s 330 -2.852819 14 H s
Vector 251 Occ=0.000000D+00 E= 3.238781D+00
MO Center= -5.6D-01, 7.7D-01, -2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.891811 3 C s 39 4.537012 2 O s
72 4.405894 3 C s 97 -4.247181 4 C s
217 -3.553004 8 C s 43 -3.081681 2 O s
10 2.545751 1 C s 126 2.443483 5 C s
99 2.371648 4 C py 188 -2.161681 7 C s
Vector 252 Occ=0.000000D+00 E= 3.281731D+00
MO Center= -4.9D-01, 5.9D-01, -3.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.760321 2 O s 184 2.632412 7 C s
320 2.507181 13 H s 10 -2.287482 1 C s
213 -1.521083 8 C s 155 -1.445817 6 C s
72 -1.282215 3 C s 186 1.215302 7 C py
14 1.101173 1 C s 300 1.090042 11 H s
Vector 253 Occ=0.000000D+00 E= 3.287983D+00
MO Center= -8.9D-01, 7.4D-01, -4.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.708732 2 O s 10 -4.055711 1 C s
310 3.475897 12 H s 72 -2.995081 3 C s
320 2.977959 13 H s 242 2.497881 9 O s
246 -1.690582 9 O s 14 1.672237 1 C s
6 -1.625781 1 C s 101 -1.503257 4 C s
Vector 254 Occ=0.000000D+00 E= 3.292778D+00
MO Center= -7.7D-02, 4.2D-01, 1.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.060072 9 O s 184 -1.827133 7 C s
72 -1.591137 3 C s 217 1.586509 8 C s
213 1.570578 8 C s 97 1.324155 4 C s
155 1.300511 6 C s 126 -1.269537 5 C s
214 0.957463 8 C px 310 0.960054 12 H s
Vector 255 Occ=0.000000D+00 E= 3.304951D+00
MO Center= -2.0D+00, 1.4D+00, -1.3D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.772499 7 C s 213 -3.418667 8 C s
126 2.971170 5 C s 242 -2.787353 9 O s
155 -2.627217 6 C s 97 -2.586439 4 C s
72 2.555672 3 C s 186 1.946590 7 C py
320 -1.768163 13 H s 217 -1.732251 8 C s
Vector 256 Occ=0.000000D+00 E= 3.311691D+00
MO Center= -1.2D+00, 1.0D+00, -6.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.000540 7 C s 213 -3.821561 8 C s
242 -3.635899 9 O s 126 3.362697 5 C s
155 -3.112959 6 C s 97 -2.747665 4 C s
186 2.387454 7 C py 72 2.273842 3 C s
274 -2.083549 10 S s 214 -2.024020 8 C px
Vector 257 Occ=0.000000D+00 E= 3.368679D+00
MO Center= -1.1D-01, 2.5D-01, -4.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.925377 5 C s 97 -6.784929 4 C s
184 4.588360 7 C s 68 4.297732 3 C s
99 3.772328 4 C py 72 3.170294 3 C s
127 -3.054378 5 C px 330 -2.678249 14 H s
122 -2.623846 5 C s 93 2.384582 4 C s
Vector 258 Occ=0.000000D+00 E= 3.417250D+00
MO Center= -9.0D-01, 4.8D-01, -4.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.127840 9 O s 213 2.716575 8 C s
155 -2.608109 6 C s 320 -2.430817 13 H s
310 -2.391220 12 H s 340 2.135499 15 H s
39 -1.993399 2 O s 6 1.893587 1 C s
14 -1.822528 1 C s 72 1.751786 3 C s
Vector 259 Occ=0.000000D+00 E= 3.447689D+00
MO Center= -5.2D-01, 6.3D-01, -3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.657940 8 C s 126 -2.218212 5 C s
242 1.957057 9 O s 184 -1.780473 7 C s
159 -1.616158 6 C s 155 1.603950 6 C s
274 1.272311 10 S s 186 -1.120759 7 C py
216 0.945950 8 C pz 320 -0.922477 13 H s
Vector 260 Occ=0.000000D+00 E= 3.457069D+00
MO Center= -5.0D-02, 3.0D-01, 1.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.326480 9 O s 155 4.720191 6 C s
184 -3.675839 7 C s 213 3.503414 8 C s
186 -3.004280 7 C py 214 2.076383 8 C px
39 1.965351 2 O s 97 -1.730645 4 C s
157 1.723368 6 C py 68 -1.696673 3 C s
Vector 261 Occ=0.000000D+00 E= 3.472635D+00
MO Center= 3.8D-01, 3.4D-01, 2.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.539042 6 C s 217 -4.338396 8 C s
155 -3.877766 6 C s 72 3.848105 3 C s
126 3.863137 5 C s 213 -2.617739 8 C s
74 -2.594953 3 C py 68 2.458998 3 C s
330 -2.306807 14 H s 141 -2.164231 5 C dxy
Vector 262 Occ=0.000000D+00 E= 3.484397D+00
MO Center= -2.2D-01, 6.6D-01, -1.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.862454 3 C s 217 -6.670975 8 C s
97 -5.486162 4 C s 159 5.331245 6 C s
188 -3.335928 7 C s 155 -3.304631 6 C s
74 -3.176212 3 C py 340 2.323658 15 H s
184 1.936101 7 C s 242 1.934216 9 O s
Vector 263 Occ=0.000000D+00 E= 3.491087D+00
MO Center= 2.0D-02, -1.7D-01, 1.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.501641 6 C s 242 1.960655 9 O s
217 1.825382 8 C s 72 -1.804784 3 C s
68 -1.451148 3 C s 196 -0.994541 7 C dyz
185 -0.985670 7 C px 188 0.978125 7 C s
184 -0.915306 7 C s 213 -0.909129 8 C s
Vector 264 Occ=0.000000D+00 E= 3.499136D+00
MO Center= -2.8D-01, 5.1D-02, -1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.999972 6 C s 68 -7.183326 3 C s
242 6.096861 9 O s 97 4.945081 4 C s
184 -3.420530 7 C s 10 -2.576815 1 C s
69 -2.247943 3 C px 213 -2.228594 8 C s
217 2.216622 8 C s 98 -2.200295 4 C px
Vector 265 Occ=0.000000D+00 E= 3.519549D+00
MO Center= -3.1D-01, 4.4D-01, -1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.860830 4 C s 184 -3.350904 7 C s
242 3.306581 9 O s 213 2.475111 8 C s
10 -2.316598 1 C s 246 -1.848563 9 O s
69 -1.595249 3 C px 155 -1.452582 6 C s
171 -1.270858 6 C dxz 143 1.183526 5 C dyy
Vector 266 Occ=0.000000D+00 E= 3.547222D+00
MO Center= 4.1D-02, 7.4D-01, 6.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.080370 4 C s 213 -3.056963 8 C s
159 2.482659 6 C s 350 2.458903 16 H s
39 -2.288276 2 O s 217 -2.242300 8 C s
215 -2.207435 8 C py 127 2.115400 5 C px
99 -2.098969 4 C py 10 1.855831 1 C s
Vector 267 Occ=0.000000D+00 E= 3.552539D+00
MO Center= 6.8D-02, 1.5D-01, 5.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.007994 7 C s 213 -1.910482 8 C s
242 -1.758070 9 O s 214 -1.472956 8 C px
186 1.027259 7 C py 70 -0.852955 3 C py
156 0.855334 6 C px 159 0.815071 6 C s
274 -0.790642 10 S s 69 0.700704 3 C px
Vector 268 Occ=0.000000D+00 E= 3.568635D+00
MO Center= -4.5D-01, 6.6D-01, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.595340 7 C s 97 -5.701657 4 C s
213 -4.716955 8 C s 242 -4.355269 9 O s
155 -4.210000 6 C s 68 3.986192 3 C s
214 -3.541080 8 C px 186 3.148849 7 C py
126 2.286792 5 C s 216 -2.177480 8 C pz
Vector 269 Occ=0.000000D+00 E= 3.571227D+00
MO Center= -2.4D-01, 2.4D-01, -1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.765809 7 C s 242 -5.741725 9 O s
213 -5.374172 8 C s 186 4.828940 7 C py
214 -4.758293 8 C px 97 -4.634074 4 C s
155 -4.197332 6 C s 216 -3.233721 8 C pz
68 2.935126 3 C s 156 2.467022 6 C px
Vector 270 Occ=0.000000D+00 E= 3.578751D+00
MO Center= -2.2D-01, 3.4D-01, -1.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.736073 4 C s 71 -0.978476 3 C pz
80 0.878569 3 C dyz 231 0.871885 8 C dyz
72 0.854809 3 C s 225 -0.841778 8 C dyz
98 -0.701877 4 C px 184 -0.672162 7 C s
202 -0.618209 7 C dyz 77 -0.613931 3 C dxy
Vector 271 Occ=0.000000D+00 E= 3.620581D+00
MO Center= 1.7D-01, -3.3D-02, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.717651 5 C s 97 -3.916033 4 C s
39 3.208704 2 O s 213 -3.127328 8 C s
159 -2.378863 6 C s 155 -2.295541 6 C s
70 -2.154300 3 C py 214 -2.152463 8 C px
122 -1.792902 5 C s 14 1.778093 1 C s
Vector 272 Occ=0.000000D+00 E= 3.638771D+00
MO Center= -1.5D+00, 1.3D+00, -8.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.179354 8 C s 126 -8.607577 5 C s
39 -8.092733 2 O s 155 6.758740 6 C s
184 -6.551585 7 C s 68 -6.453562 3 C s
97 6.276986 4 C s 242 5.804413 9 O s
99 -4.705089 4 C py 70 4.499076 3 C py
Vector 273 Occ=0.000000D+00 E= 3.684040D+00
MO Center= -1.1D+00, 6.8D-01, -6.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.884486 8 C s 126 -4.827122 5 C s
39 4.625800 2 O s 155 3.858211 6 C s
68 -3.330359 3 C s 184 -2.961593 7 C s
159 2.939880 6 C s 350 -2.850895 16 H s
217 -2.608125 8 C s 10 -2.336393 1 C s
Vector 274 Occ=0.000000D+00 E= 3.690247D+00
MO Center= -2.1D+00, 1.5D+00, -1.2D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.599710 8 C s 310 -3.387998 12 H s
9 2.672659 1 C pz 320 2.615722 13 H s
70 2.233967 3 C py 126 -2.056217 5 C s
13 1.934503 1 C pz 28 -1.899054 1 C dyz
184 -1.797354 7 C s 7 -1.774350 1 C px
Vector 275 Occ=0.000000D+00 E= 3.698880D+00
MO Center= -1.8D-01, 1.4D-01, -9.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.246070 6 C s 70 -4.685278 3 C py
39 3.891719 2 O s 217 -3.478215 8 C s
43 3.261340 2 O s 74 -3.261350 3 C py
157 2.900879 6 C py 242 -2.523405 9 O s
102 -2.474141 4 C px 228 -2.454381 8 C dxy
Vector 276 Occ=0.000000D+00 E= 3.713403D+00
MO Center= 2.6D-01, 1.6D-01, 2.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.405943 5 C s 97 -1.175315 4 C s
155 -1.021289 6 C s 159 0.911656 6 C s
68 0.892610 3 C s 115 -0.848637 4 C dyz
229 -0.833581 8 C dxz 129 -0.810755 5 C pz
232 -0.797941 8 C dzz 39 0.783848 2 O s
Vector 277 Occ=0.000000D+00 E= 3.721583D+00
MO Center= 1.5D-01, 1.8D-01, 1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.457528 3 C s 97 -1.356449 4 C s
155 -1.255314 6 C s 126 1.026107 5 C s
228 1.012411 8 C dxy 231 -0.878585 8 C dyz
138 0.851705 5 C dyz 184 0.851743 7 C s
225 0.839453 8 C dyz 144 -0.752990 5 C dyz
Vector 278 Occ=0.000000D+00 E= 3.740566D+00
MO Center= 5.4D-02, 3.6D-01, 7.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.102708 4 C s 68 14.506752 3 C s
126 10.977853 5 C s 155 -9.668787 6 C s
184 7.651415 7 C s 213 -5.792332 8 C s
99 5.647964 4 C py 69 5.057986 3 C px
214 -4.593551 8 C px 127 -4.228166 5 C px
Vector 279 Occ=0.000000D+00 E= 3.761738D+00
MO Center= 2.3D-01, 8.7D-02, 1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.254029 3 C s 97 -4.441581 4 C s
213 -3.427195 8 C s 126 2.925378 5 C s
155 -2.637856 6 C s 184 2.358388 7 C s
186 1.939233 7 C py 10 1.507285 1 C s
157 -1.412792 6 C py 98 1.397835 4 C px
Vector 280 Occ=0.000000D+00 E= 3.766680D+00
MO Center= -9.3D-02, 2.8D-01, -3.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.421917 6 C s 72 4.111396 3 C s
184 -3.843912 7 C s 217 -3.067357 8 C s
68 2.692644 3 C s 126 -2.552585 5 C s
10 2.243942 1 C s 188 -1.930496 7 C s
160 -1.843861 6 C px 330 -1.795214 14 H s
Vector 281 Occ=0.000000D+00 E= 3.774677D+00
MO Center= -5.8D-02, 4.2D-01, 8.3D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.310261 6 C s 126 6.221843 5 C s
157 -2.572799 6 C py 159 -2.408165 6 C s
128 -2.063233 5 C py 217 2.066918 8 C s
72 -2.047666 3 C s 74 1.961223 3 C py
127 -1.878361 5 C px 97 -1.755916 4 C s
Vector 282 Occ=0.000000D+00 E= 3.782367D+00
MO Center= -3.8D-02, 4.1D-01, 5.2D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -12.518921 6 C s 126 11.918185 5 C s
184 7.228615 7 C s 97 -7.108211 4 C s
68 6.998223 3 C s 213 -5.897523 8 C s
157 -4.309752 6 C py 99 4.270733 4 C py
72 -3.968104 3 C s 186 3.960405 7 C py
Vector 283 Occ=0.000000D+00 E= 3.826316D+00
MO Center= -9.1D-02, 5.5D-01, -1.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.450895 8 C s 68 -5.015031 3 C s
184 -4.727289 7 C s 340 -4.141753 15 H s
217 -3.908243 8 C s 330 3.911242 14 H s
39 -3.475373 2 O s 155 2.949070 6 C s
10 2.859313 1 C s 70 2.780144 3 C py
Vector 284 Occ=0.000000D+00 E= 3.851659D+00
MO Center= -1.2D+00, 9.2D-01, -7.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.793724 2 O s 72 5.618169 3 C s
68 5.127720 3 C s 213 -5.120981 8 C s
155 -5.058869 6 C s 184 5.064585 7 C s
126 4.938747 5 C s 97 -4.368651 4 C s
70 -4.076930 3 C py 242 -3.957664 9 O s
Vector 285 Occ=0.000000D+00 E= 3.861140D+00
MO Center= -2.1D-01, 3.4D-01, -7.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.275181 3 C s 213 -6.301187 8 C s
155 -5.412983 6 C s 126 5.377389 5 C s
184 5.201315 7 C s 97 -4.524173 4 C s
72 3.974995 3 C s 39 3.493143 2 O s
214 -3.072519 8 C px 70 -2.934277 3 C py
Vector 286 Occ=0.000000D+00 E= 3.894453D+00
MO Center= 1.9D-01, -4.1D-01, 4.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.584209 8 C s 126 -5.358091 5 C s
68 -5.136484 3 C s 70 4.818419 3 C py
97 4.685561 4 C s 155 4.474546 6 C s
217 3.876710 8 C s 184 -3.801320 7 C s
274 -3.318980 10 S s 267 -3.282797 10 S s
Vector 287 Occ=0.000000D+00 E= 3.901389D+00
MO Center= 1.3D+00, -2.2D+00, 1.6D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.846840 8 C s 159 6.542170 6 C s
217 -5.018494 8 C s 184 4.815098 7 C s
68 4.432797 3 C s 97 -4.157822 4 C s
155 -3.534280 6 C s 126 3.330070 5 C s
101 -2.811353 4 C s 74 -2.480235 3 C py
Vector 288 Occ=0.000000D+00 E= 3.918300D+00
MO Center= 3.5D-01, -1.1D-01, 3.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.566912 5 C s 267 -2.313210 10 S s
159 1.784363 6 C s 157 -1.753392 6 C py
160 1.633722 6 C px 274 -1.471863 10 S s
161 -1.445038 6 C py 231 -1.315938 8 C dyz
266 -1.273829 10 S s 144 1.139852 5 C dyz
Vector 289 Occ=0.000000D+00 E= 3.927820D+00
MO Center= 3.3D-01, -4.5D-01, 4.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.678822 10 S s 68 2.952111 3 C s
266 2.383133 10 S s 159 -2.084643 6 C s
184 1.899793 7 C s 213 -1.650474 8 C s
14 -1.587620 1 C s 157 1.515574 6 C py
160 -1.430828 6 C px 228 1.426404 8 C dxy
Vector 290 Occ=0.000000D+00 E= 3.953453D+00
MO Center= 5.5D-01, -3.9D-01, 4.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -3.735628 8 C s 217 -3.738495 8 C s
184 3.442729 7 C s 14 2.753335 1 C s
155 -2.620965 6 C s 122 -2.573116 5 C s
143 -2.498747 5 C dyy 98 2.326865 4 C px
274 2.328053 10 S s 156 2.265573 6 C px
Vector 291 Occ=0.000000D+00 E= 3.967400D+00
MO Center= -2.7D+00, 1.8D+00, -1.5D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.138181 8 C s 159 -1.030704 6 C s
161 -0.730071 6 C py 199 -0.709395 7 C dxy
274 -0.653899 10 S s 305 -0.648762 11 H pz
103 -0.634658 4 C py 185 -0.636443 7 C px
160 0.610608 6 C px 314 0.599524 12 H py
Vector 292 Occ=0.000000D+00 E= 3.978549D+00
MO Center= -2.2D-01, 4.1D-01, 1.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.857221 3 C s 213 -9.070970 8 C s
155 -6.856813 6 C s 97 -6.764769 4 C s
184 6.787561 7 C s 126 6.150625 5 C s
70 -4.712565 3 C py 214 -4.290299 8 C px
242 -3.766942 9 O s 186 3.643697 7 C py
Vector 293 Occ=0.000000D+00 E= 3.990325D+00
MO Center= -4.4D-01, -2.4D-01, -8.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 3.787105 8 C py 126 3.448919 5 C s
184 3.175540 7 C s 10 3.095879 1 C s
155 -2.918604 6 C s 70 2.878535 3 C py
97 -2.245445 4 C s 185 -2.008168 7 C px
14 1.983193 1 C s 274 -1.822614 10 S s
Vector 294 Occ=0.000000D+00 E= 4.027548D+00
MO Center= 9.0D-02, -4.4D-01, 4.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.598064 5 C s 155 -3.854143 6 C s
97 -3.076326 4 C s 242 3.024230 9 O s
127 -2.202796 5 C px 266 2.045363 10 S s
170 1.989825 6 C dxy 68 1.919430 3 C s
172 1.818089 6 C dyy 267 1.784665 10 S s
Vector 295 Occ=0.000000D+00 E= 4.087611D+00
MO Center= -2.7D+00, 1.5D+00, -1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.112520 10 S s 217 1.037892 8 C s
160 0.828713 6 C px 323 -0.773676 13 H px
161 -0.680819 6 C py 326 0.652122 13 H px
318 -0.634522 12 H pz 242 -0.630597 9 O s
188 0.612585 7 C s 267 -0.602650 10 S s
Vector 296 Occ=0.000000D+00 E= 4.101076D+00
MO Center= -4.3D-01, 7.6D-01, -2.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.270709 3 C s 155 6.275944 6 C s
68 -5.788300 3 C s 213 5.633660 8 C s
217 -4.997101 8 C s 184 -4.938761 7 C s
126 -3.884196 5 C s 97 3.656758 4 C s
101 3.606150 4 C s 188 -3.513666 7 C s
Vector 297 Occ=0.000000D+00 E= 4.120352D+00
MO Center= 7.0D-01, 1.0D+00, 4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -8.265899 8 C s 68 8.063858 3 C s
155 -7.680201 6 C s 184 6.691943 7 C s
126 5.912823 5 C s 97 -5.240164 4 C s
70 -3.537097 3 C py 72 3.524419 3 C s
215 -2.923832 8 C py 83 -2.724801 3 C dxy
Vector 298 Occ=0.000000D+00 E= 4.125558D+00
MO Center= 3.5D-01, 7.7D-01, 3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.645700 3 C s 155 -9.444835 6 C s
213 -9.311617 8 C s 184 8.200961 7 C s
126 7.029513 5 C s 97 -6.443742 4 C s
70 -3.820631 3 C py 215 -3.193794 8 C py
83 -3.121830 3 C dxy 99 2.964968 4 C py
Vector 299 Occ=0.000000D+00 E= 4.160739D+00
MO Center= 7.7D-01, -3.1D-01, 4.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.625664 3 C s 213 -4.367872 8 C s
155 -4.326288 6 C s 184 3.665065 7 C s
126 3.223688 5 C s 97 -2.784400 4 C s
70 -1.914781 3 C py 99 1.478306 4 C py
186 1.453967 7 C py 215 -1.426829 8 C py
Vector 300 Occ=0.000000D+00 E= 4.172327D+00
MO Center= 5.7D-01, -1.1D-01, 3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.969492 6 C px 274 -0.745095 10 S s
267 -0.703522 10 S s 355 0.700761 16 H pz
213 0.681313 8 C s 202 -0.626459 7 C dyz
266 -0.614372 10 S s 358 -0.596481 16 H pz
72 -0.575493 3 C s 217 0.574869 8 C s
Vector 301 Occ=0.000000D+00 E= 4.191739D+00
MO Center= -8.6D-01, 1.0D+00, -4.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.065669 3 C s 155 -2.946838 6 C s
97 -2.695836 4 C s 64 -2.540754 3 C s
274 -2.210229 10 S s 151 2.148167 6 C s
72 2.126401 3 C s 126 2.041290 5 C s
180 -1.996317 7 C s 242 1.909282 9 O s
Vector 302 Occ=0.000000D+00 E= 4.226107D+00
MO Center= -4.0D-01, 5.5D-01, -2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.990816 4 C s 184 -8.835991 7 C s
155 6.894861 6 C s 126 -6.096672 5 C s
68 -5.307369 3 C s 213 5.024415 8 C s
114 -4.279689 4 C dyy 330 4.221503 14 H s
93 -3.407574 4 C s 340 -2.951070 15 H s
Vector 303 Occ=0.000000D+00 E= 4.243488D+00
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.795931 4 C s 68 -1.732450 3 C s
126 -1.718293 5 C s 10 -1.580280 1 C s
340 -1.516985 15 H s 184 -1.423297 7 C s
159 1.268034 6 C s 155 1.234259 6 C s
114 -1.146027 4 C dyy 213 1.096596 8 C s
Vector 304 Occ=0.000000D+00 E= 4.260865D+00
MO Center= -2.9D-01, 1.9D-01, -1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.785491 5 C s 97 -6.709311 4 C s
155 -6.164283 6 C s 184 4.880619 7 C s
159 4.380229 6 C s 213 -3.721492 8 C s
68 2.837547 3 C s 122 -2.771140 5 C s
217 -2.754196 8 C s 99 2.216210 4 C py
Vector 305 Occ=0.000000D+00 E= 4.275414D+00
MO Center= -6.9D-01, 5.9D-01, -3.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.797640 5 C s 97 -4.594840 4 C s
155 -3.559484 6 C s 122 -3.350124 5 C s
340 3.355903 15 H s 68 3.294620 3 C s
350 -3.176777 16 H s 201 2.736770 7 C dyy
213 -2.589255 8 C s 140 -2.497936 5 C dxx
Vector 306 Occ=0.000000D+00 E= 4.289081D+00
MO Center= 5.5D-02, -5.6D-02, 1.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.868903 6 C s 217 -4.337743 8 C s
242 -2.958752 9 O s 267 -2.843698 10 S s
184 2.780702 7 C s 266 -2.734373 10 S s
72 2.585672 3 C s 74 -2.456650 3 C py
155 -2.381606 6 C s 68 -2.280917 3 C s
Vector 307 Occ=0.000000D+00 E= 4.305282D+00
MO Center= -1.2D+00, 7.1D-01, -7.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.778548 8 C s 159 -4.700581 6 C s
97 4.495760 4 C s 126 -4.335899 5 C s
72 -3.400091 3 C s 350 2.625169 16 H s
330 2.546993 14 H s 114 -2.503865 4 C dyy
188 2.486205 7 C s 122 2.465731 5 C s
Vector 308 Occ=0.000000D+00 E= 4.322108D+00
MO Center= 1.1D+00, -2.0D-01, 9.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.469449 7 C s 97 -4.883970 4 C s
68 3.822372 3 C s 213 -3.352011 8 C s
266 3.126210 10 S s 267 3.082531 10 S s
161 2.474020 6 C py 159 2.397237 6 C s
128 2.268897 5 C py 340 -2.223076 15 H s
Vector 309 Occ=0.000000D+00 E= 4.359570D+00
MO Center= 4.5D-01, -6.2D-02, 3.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.193383 6 C s 126 7.673617 5 C s
184 6.539604 7 C s 97 -5.682923 4 C s
213 -5.292846 8 C s 180 -4.806892 7 C s
72 4.680219 3 C s 93 4.699184 4 C s
217 -4.702021 8 C s 122 -4.616835 5 C s
Vector 310 Occ=0.000000D+00 E= 4.395260D+00
MO Center= -2.9D-01, -5.8D-02, -1.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.574501 6 C s 217 4.187717 8 C s
159 -3.895492 6 C s 39 3.725420 2 O s
70 -2.862383 3 C py 213 -2.796372 8 C s
184 -2.579345 7 C s 185 -2.275074 7 C px
340 -2.245658 15 H s 72 -2.227241 3 C s
Vector 311 Occ=0.000000D+00 E= 4.428218D+00
MO Center= -1.8D+00, 1.0D+00, -9.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.421163 1 C s 155 3.912136 6 C s
72 3.440179 3 C s 39 -3.168026 2 O s
43 -3.107086 2 O s 14 2.652725 1 C s
126 -2.500825 5 C s 215 2.389288 8 C py
101 2.081311 4 C s 70 1.948306 3 C py
Vector 312 Occ=0.000000D+00 E= 4.467672D+00
MO Center= 2.4D-01, 1.1D-01, 2.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.336514 4 C s 217 -5.763272 8 C s
68 -5.694295 3 C s 72 5.614186 3 C s
155 -3.454590 6 C s 93 -3.414595 4 C s
201 3.120960 7 C dyy 340 -3.111697 15 H s
188 -3.037457 7 C s 350 -2.897510 16 H s
Vector 313 Occ=0.000000D+00 E= 4.488876D+00
MO Center= 7.8D-01, 1.2D+00, 5.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -5.757013 5 C py 98 5.682454 4 C px
184 -5.069252 7 C s 70 4.833434 3 C py
72 -3.914429 3 C s 100 3.631176 4 C pz
157 -3.542225 6 C py 156 -3.469570 6 C px
185 -3.002795 7 C px 99 -2.886948 4 C py
Vector 314 Occ=0.000000D+00 E= 4.552609D+00
MO Center= -7.6D-02, -4.7D-01, -6.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.752558 8 C s 340 -5.002241 15 H s
142 4.450367 5 C dxz 72 4.245218 3 C s
159 -4.218642 6 C s 330 3.935550 14 H s
114 -3.900927 4 C dyy 141 3.326808 5 C dxy
101 3.256092 4 C s 185 3.228225 7 C px
Vector 315 Occ=0.000000D+00 E= 4.586243D+00
MO Center= 3.4D-01, -2.0D-02, 2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 4.377263 14 H s 155 3.905569 6 C s
114 -3.795462 4 C dyy 72 -3.586889 3 C s
170 -3.235181 6 C dxy 215 3.182507 8 C py
340 -3.018099 15 H s 185 -2.904222 7 C px
69 2.847036 3 C px 83 -2.712380 3 C dxy
Vector 316 Occ=0.000000D+00 E= 4.647003D+00
MO Center= -1.4D+00, 1.1D+00, -8.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.239257 8 C s 70 3.820660 3 C py
83 3.827115 3 C dxy 10 3.683908 1 C s
228 3.044830 8 C dxy 215 3.004239 8 C py
230 -2.932104 8 C dyy 72 2.625553 3 C s
170 -2.497718 6 C dxy 86 2.436023 3 C dyz
Vector 317 Occ=0.000000D+00 E= 4.725929D+00
MO Center= -6.9D-01, 1.0D+00, -3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.462666 3 C s 83 -4.918754 3 C dxy
230 4.771013 8 C dyy 93 4.424377 4 C s
122 -4.030971 5 C s 98 3.884463 4 C px
209 3.873567 8 C s 97 -3.750608 4 C s
128 -3.657374 5 C py 64 -3.611212 3 C s
Vector 318 Occ=0.000000D+00 E= 4.877741D+00
MO Center= 4.5D-01, 5.7D-01, 3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.287837 3 C s 217 -6.059926 8 C s
97 4.693111 4 C s 159 3.574074 6 C s
188 -3.397505 7 C s 184 -3.177055 7 C s
350 2.898068 16 H s 83 2.678246 3 C dxy
160 -2.463458 6 C px 74 -2.426384 3 C py
Vector 319 Occ=0.000000D+00 E= 4.931711D+00
MO Center= 2.6D-01, 5.9D-02, 1.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.405817 15 H s 68 3.491226 3 C s
142 -3.430496 5 C dxz 141 -3.113312 5 C dxy
330 -2.912307 14 H s 114 2.574411 4 C dyy
43 -2.362293 2 O s 126 -2.336581 5 C s
213 2.172879 8 C s 144 -2.082910 5 C dyz
Vector 320 Occ=0.000000D+00 E= 5.130722D+00
MO Center= 4.2D-01, 5.1D-02, 2.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.701995 6 C s 217 -3.518570 8 C s
74 -2.519494 3 C py 68 2.281199 3 C s
103 2.269135 4 C py 161 2.274752 6 C py
201 2.270269 7 C dyy 274 2.213590 10 S s
170 2.100900 6 C dxy 184 1.980011 7 C s
Vector 321 Occ=0.000000D+00 E= 5.170829D+00
MO Center= -2.7D+00, 1.6D+00, -1.5D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.183442 1 C pz 22 -1.082192 1 C dyz
72 -1.074167 3 C s 310 -0.853489 12 H s
325 0.712824 13 H pz 320 0.663968 13 H s
19 0.658965 1 C dxy 7 -0.620906 1 C px
217 0.618306 8 C s 313 -0.593834 12 H px
Vector 322 Occ=0.000000D+00 E= 5.207537D+00
MO Center= -1.5D+00, 2.0D+00, -9.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.463728 3 C s 38 1.286123 2 O pz
42 -1.042482 2 O pz 217 -1.032061 8 C s
34 -1.005180 2 O pz 188 -0.743227 7 C s
75 -0.725413 3 C pz 36 -0.709476 2 O px
160 -0.698297 6 C px 46 0.663263 2 O pz
Vector 323 Occ=0.000000D+00 E= 5.229931D+00
MO Center= -2.3D+00, 2.0D+00, -1.3D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.714649 3 C py 39 -1.560277 2 O s
8 -1.499562 1 C py 213 1.444586 8 C s
300 1.166544 11 H s 215 1.154498 8 C py
68 -1.139681 3 C s 16 0.939841 1 C py
304 -0.867799 11 H py 320 -0.824079 13 H s
Vector 324 Occ=0.000000D+00 E= 5.234213D+00
MO Center= 1.9D-01, -3.0D-01, 1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.754326 3 C s 217 -2.520105 8 C s
188 -1.784640 7 C s 182 -1.414476 7 C py
219 -1.379165 8 C py 101 1.362401 4 C s
131 1.252740 5 C px 211 -1.194048 8 C py
94 -1.163955 4 C px 122 1.140177 5 C s
Vector 325 Occ=0.000000D+00 E= 5.301017D+00
MO Center= -5.5D-02, 7.2D-01, 2.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.357909 3 C s 217 -3.137179 8 C s
114 2.935379 4 C dyy 142 -2.298072 5 C dxz
340 2.279506 15 H s 330 -2.153420 14 H s
140 -2.100118 5 C dxx 83 2.027272 3 C dxy
188 -1.976302 7 C s 93 1.667013 4 C s
Vector 326 Occ=0.000000D+00 E= 5.308064D+00
MO Center= -1.3D+00, -9.1D-02, -8.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.287180 3 C s 217 -2.007281 8 C s
114 1.780328 4 C dyy 83 1.503730 3 C dxy
142 -1.463255 5 C dxz 213 1.396925 8 C s
340 1.359916 15 H s 184 -1.316654 7 C s
330 -1.320084 14 H s 140 -1.189415 5 C dxx
Vector 327 Occ=0.000000D+00 E= 5.363227D+00
MO Center= 3.4D-01, 2.5D-02, 2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.948765 3 C s 217 -3.309851 8 C s
124 2.616471 5 C py 112 2.056643 4 C dxy
188 -1.993416 7 C s 153 1.880395 6 C py
94 -1.804842 4 C px 97 -1.724174 4 C s
101 1.731509 4 C s 181 1.722606 7 C px
Vector 328 Occ=0.000000D+00 E= 5.626990D+00
MO Center= -1.6D+00, -1.2D-02, -1.0D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.220671 3 C py 72 3.486991 3 C s
215 3.280781 8 C py 217 -3.013109 8 C s
10 2.849951 1 C s 43 -2.264344 2 O s
159 2.046567 6 C s 99 -1.891366 4 C py
228 1.885104 8 C dxy 185 -1.862959 7 C px
Vector 329 Occ=0.000000D+00 E= 5.717926D+00
MO Center= -1.4D+00, 1.4D+00, -8.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.359226 4 C s 215 -3.423564 8 C py
69 -3.241057 3 C px 126 -3.022863 5 C s
184 -2.611053 7 C s 185 2.183994 7 C px
71 -2.134058 3 C pz 155 2.056646 6 C s
213 1.899480 8 C s 98 -1.808505 4 C px
Vector 330 Occ=0.000000D+00 E= 6.086108D+00
MO Center= -1.2D+00, 1.7D+00, -7.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.864191 8 C s 97 3.341882 4 C s
83 2.727085 3 C dxy 70 2.699558 3 C py
184 -2.663300 7 C s 68 -2.490777 3 C s
214 2.278771 8 C px 126 -1.917538 5 C s
159 1.830010 6 C s 86 1.737460 3 C dyz
Vector 331 Occ=0.000000D+00 E= 6.478061D+00
MO Center= -1.6D+00, -4.4D-01, -1.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.685947 4 C s 68 4.565839 3 C s
184 4.319271 7 C s 72 -3.817696 3 C s
155 -3.670040 6 C s 213 -3.336466 8 C s
126 3.316985 5 C s 217 3.320677 8 C s
229 -3.004175 8 C dxz 83 -2.973184 3 C dxy
Vector 332 Occ=0.000000D+00 E= 7.050024D+00
MO Center= -1.9D+00, -5.7D-01, -1.2D+00, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 1.560442 9 O dyz 251 -0.922556 9 O dxy
260 -0.821496 9 O dyz 257 0.476403 9 O dxy
159 0.465819 6 C s 231 0.440452 8 C dyz
10 0.438110 1 C s 217 -0.366073 8 C s
252 -0.348833 9 O dxz 14 0.335370 1 C s
Vector 333 Occ=0.000000D+00 E= 7.120841D+00
MO Center= -1.4D+00, 1.8D+00, -9.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.594429 2 O dyz 57 -1.040044 2 O dyz
48 -0.983029 2 O dxy 72 0.700552 3 C s
54 0.619252 2 O dxy 213 -0.613622 8 C s
28 0.566550 1 C dyz 217 -0.464973 8 C s
70 -0.456942 3 C py 39 0.413988 2 O s
Vector 334 Occ=0.000000D+00 E= 7.192523D+00
MO Center= -1.9D+00, -6.0D-01, -1.2D+00, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.869598 1 C s 230 1.733490 8 C dyy
83 -1.682990 3 C dxy 228 -1.330991 8 C dxy
64 -1.106292 3 C s 97 -1.079127 4 C s
43 -1.057885 2 O s 198 -1.036486 7 C dxx
68 1.030288 3 C s 86 -1.011385 3 C dyz
Vector 335 Occ=0.000000D+00 E= 7.199412D+00
MO Center= -1.4D+00, 1.8D+00, -9.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.964922 2 O dxz 47 -0.813919 2 O dxx
52 0.796492 2 O dzz 55 -0.671935 2 O dxz
86 0.601258 3 C dyz 58 -0.579180 2 O dzz
53 0.570320 2 O dxx 254 0.424138 9 O dyz
70 -0.421176 3 C py 26 -0.376342 1 C dxz
Vector 336 Occ=0.000000D+00 E= 7.285161D+00
MO Center= -1.8D+00, -1.5D-01, -1.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -0.805762 9 O dzz 250 0.777124 9 O dxx
252 -0.689240 9 O dxz 261 0.598097 9 O dzz
256 -0.554778 9 O dxx 51 -0.501251 2 O dyz
258 0.497809 9 O dxz 227 -0.456765 8 C dxx
254 -0.449568 9 O dyz 232 0.408339 8 C dzz
Vector 337 Occ=0.000000D+00 E= 7.319093D+00
MO Center= -1.4D+00, 2.0D+00, -8.6D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.406866 2 O s 97 -2.518082 4 C s
41 -1.749524 2 O py 93 1.598304 4 C s
84 -1.556404 3 C dxz 82 -1.459411 3 C dxx
64 -1.311894 3 C s 114 1.206559 4 C dyy
69 1.193962 3 C px 126 1.186840 5 C s
Vector 338 Occ=0.000000D+00 E= 7.515727D+00
MO Center= -1.9D+00, -3.8D-01, -1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.167692 3 C s 228 2.063495 8 C dxy
215 -1.476972 8 C py 231 1.374971 8 C dyz
10 -1.063245 1 C s 251 -1.031797 9 O dxy
83 0.985205 3 C dxy 257 0.964039 9 O dxy
69 -0.947356 3 C px 244 0.902226 9 O py
Vector 339 Occ=0.000000D+00 E= 7.624047D+00
MO Center= -1.8D+00, 2.2D-01, -1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.562896 9 O s 184 -4.079628 7 C s
68 -3.085567 3 C s 214 3.033792 8 C px
155 2.130526 6 C s 97 1.984677 4 C s
227 -1.982066 8 C dxx 216 1.970762 8 C pz
213 1.954692 8 C s 180 1.927082 7 C s
Vector 340 Occ=0.000000D+00 E= 7.699563D+00
MO Center= -1.5D+00, 1.6D+00, -9.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.097105 9 O s 39 -2.756679 2 O s
85 2.223075 3 C dyy 209 -2.161480 8 C s
68 -2.087546 3 C s 184 -2.085101 7 C s
213 2.048230 8 C s 97 1.951438 4 C s
230 -1.841240 8 C dyy 214 1.655135 8 C px
Vector 341 Occ=0.000000D+00 E= 7.747660D+00
MO Center= -1.5D+00, 1.5D+00, -9.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.086251 9 O s 213 -5.041464 8 C s
68 4.950400 3 C s 184 4.198618 7 C s
39 3.812345 2 O s 70 -3.777241 3 C py
214 -3.494172 8 C px 97 -3.387031 4 C s
64 -2.489168 3 C s 155 -2.457852 6 C s
Vector 342 Occ=0.000000D+00 E= 8.762315D+00
MO Center= 8.2D-01, 9.5D-03, 5.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.023092 6 C s 122 3.981507 5 C s
93 2.966792 4 C s 126 2.853040 5 C s
155 2.858849 6 C s 180 2.791819 7 C s
68 2.417711 3 C s 184 1.971666 7 C s
163 -1.855921 6 C dxx 168 -1.861599 6 C dzz
Vector 343 Occ=0.000000D+00 E= 8.880940D+00
MO Center= 2.1D-01, 4.0D-01, 1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.318932 4 C s 68 4.254860 3 C s
180 -3.430222 7 C s 155 -3.033121 6 C s
64 2.860214 3 C s 72 2.738024 3 C s
151 -2.743141 6 C s 97 2.328684 4 C s
108 -1.868264 4 C dyy 110 -1.861288 4 C dzz
Vector 344 Occ=0.000000D+00 E= 8.921480D+00
MO Center= -3.2D-01, -1.6D-02, -2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 4.803891 8 C s 68 3.812364 3 C s
213 3.356688 8 C s 64 2.912902 3 C s
122 -2.748515 5 C s 180 2.528764 7 C s
184 2.226557 7 C s 221 -2.176711 8 C dxx
224 -2.170711 8 C dyy 226 -2.173755 8 C dzz
Vector 345 Occ=0.000000D+00 E= 8.972734D+00
MO Center= -2.5D+00, 1.9D+00, -1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.364302 1 C s 6 5.342848 1 C s
27 -3.242482 1 C dyy 18 -3.165772 1 C dxx
21 -3.146012 1 C dyy 23 -3.156911 1 C dzz
29 -3.117687 1 C dzz 24 -3.056372 1 C dxx
43 -2.110055 2 O s 14 1.938679 1 C s
Vector 346 Occ=0.000000D+00 E= 9.076739D+00
MO Center= 1.2D-01, 1.8D-01, 9.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.729920 8 C s 126 5.040910 5 C s
68 -4.666576 3 C s 122 3.300151 5 C s
209 3.045729 8 C s 155 -2.756360 6 C s
10 -2.222344 1 C s 151 -2.200982 6 C s
217 -2.104620 8 C s 184 -2.039346 7 C s
Vector 347 Occ=0.000000D+00 E= 9.113157D+00
MO Center= 2.3D-01, 9.9D-02, 1.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.441690 7 C s 97 5.378418 4 C s
159 5.387270 6 C s 68 -4.500800 3 C s
155 -4.139323 6 C s 217 -3.416067 8 C s
180 3.221908 7 C s 93 2.923164 4 C s
151 -2.483760 6 C s 64 -2.349210 3 C s
Vector 348 Occ=0.000000D+00 E= 9.214855D+00
MO Center= 3.4D-01, 2.0D-01, 2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.448564 4 C s 126 7.245185 5 C s
213 -7.080282 8 C s 68 6.870802 3 C s
155 -6.694266 6 C s 184 6.601265 7 C s
159 2.569170 6 C s 122 2.273490 5 C s
93 -2.119687 4 C s 217 -1.985199 8 C s
Vector 349 Occ=0.000000D+00 E= 1.249263D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 5.259588 10 S s 267 4.533320 10 S s
264 -3.194050 10 S s 160 -3.077046 6 C px
274 2.969147 10 S s 161 2.617678 6 C py
287 -2.522076 10 S dxx 290 -2.519734 10 S dyy
292 -2.520211 10 S dzz 217 -2.473636 8 C s
Vector 350 Occ=0.000000D+00 E= 1.750549D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.377147 7 C s 273 -1.282992 10 S pz
270 1.123685 10 S pz 72 1.114997 3 C s
217 -0.916703 8 C s 280 0.915468 10 S pz
157 0.869037 6 C py 156 0.834857 6 C px
185 0.818089 7 C px 128 0.775916 5 C py
Vector 351 Occ=0.000000D+00 E= 1.761055D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.625012 5 C s 274 -1.331704 10 S s
217 1.239353 8 C s 271 1.049862 10 S px
160 1.036614 6 C px 97 -0.958453 4 C s
268 -0.912475 10 S px 272 0.895697 10 S py
72 -0.889791 3 C s 157 -0.868295 6 C py
Vector 352 Occ=0.000000D+00 E= 1.788758D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.517238 7 C s 155 -3.049153 6 C s
126 2.966501 5 C s 159 -2.866970 6 C s
213 -2.388923 8 C s 217 1.952768 8 C s
97 -1.849526 4 C s 156 1.831091 6 C px
157 -1.689276 6 C py 186 1.677368 7 C py
Vector 353 Occ=0.000000D+00 E= 1.799937D+01
MO Center= -1.5D+00, 1.4D+00, -9.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 6.507696 2 O s 39 6.297136 2 O s
238 3.818643 9 O s 242 3.465384 9 O s
50 -2.885520 2 O dyy 47 -2.851441 2 O dxx
52 -2.861891 2 O dzz 53 -2.534482 2 O dxx
58 -2.497695 2 O dzz 56 -2.421332 2 O dyy
Vector 354 Occ=0.000000D+00 E= 1.814170D+01
MO Center= -1.8D+00, 1.6D-02, -1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.609814 9 O s 238 6.318582 9 O s
213 4.874478 8 C s 39 -4.777718 2 O s
68 -4.416174 3 C s 184 -3.844606 7 C s
35 -3.659542 2 O s 214 3.050546 8 C px
97 3.025551 4 C s 72 -3.003845 3 C s
Vector 355 Occ=0.000000D+00 E= 3.488921D+01
MO Center= 4.1D-01, 1.0D-01, 2.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.301261 5 C s 126 3.209059 5 C s
180 3.174065 7 C s 68 3.108814 3 C s
213 3.107856 8 C s 184 2.940340 7 C s
93 2.746604 4 C s 10 2.622131 1 C s
97 2.522158 4 C s 151 2.263245 6 C s
Vector 356 Occ=0.000000D+00 E= 3.551000D+01
MO Center= -2.4D+00, 1.7D+00, -1.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.656127 1 C s 6 4.582579 1 C s
2 -4.365232 1 C s 27 -3.349594 1 C dyy
29 -3.236148 1 C dzz 24 -3.187603 1 C dxx
18 -2.671559 1 C dxx 21 -2.678002 1 C dyy
23 -2.679897 1 C dzz 1 2.445052 1 C s
Vector 357 Occ=0.000000D+00 E= 3.595853D+01
MO Center= 5.5D-01, -2.1D-01, 3.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.746448 5 C s 184 -4.682936 7 C s
180 -4.037890 7 C s 122 4.013403 5 C s
118 -3.140808 5 C s 176 3.093474 7 C s
72 2.673707 3 C s 10 -2.514886 1 C s
201 2.420144 7 C dyy 140 -2.350439 5 C dxx
Vector 358 Occ=0.000000D+00 E= 3.601717D+01
MO Center= -1.9D-01, 5.4D-01, -9.0D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.921236 8 C s 97 -5.140392 4 C s
93 -3.948555 4 C s 209 3.681055 8 C s
184 -3.542172 7 C s 205 -3.242972 8 C s
89 3.115700 4 C s 126 3.121667 5 C s
114 2.617633 4 C dyy 227 -2.545629 8 C dxx
Vector 359 Occ=0.000000D+00 E= 3.625722D+01
MO Center= -1.1D-01, 6.6D-01, -4.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.530051 3 C s 159 -6.035666 6 C s
64 4.189550 3 C s 155 3.958175 6 C s
60 -3.826327 3 C s 217 3.393417 8 C s
97 -3.361900 4 C s 85 -3.305322 3 C dyy
74 3.025111 3 C py 82 -3.031273 3 C dxx
Vector 360 Occ=0.000000D+00 E= 3.632173D+01
MO Center= 5.7D-01, -2.4D-01, 3.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.156891 6 C s 151 4.955255 6 C s
72 -3.655821 3 C s 147 -3.647560 6 C s
217 3.635054 8 C s 159 -2.654338 6 C s
209 -2.658628 8 C s 172 -2.562209 6 C dyy
169 -2.493565 6 C dxx 93 -2.439331 4 C s
Vector 361 Occ=0.000000D+00 E= 3.666589D+01
MO Center= 6.8D-02, 1.8D-01, 5.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.217282 8 C s 97 4.407580 4 C s
184 -4.146122 7 C s 68 -4.083755 3 C s
126 -3.565277 5 C s 159 -3.216550 6 C s
155 3.195389 6 C s 93 3.004786 4 C s
209 2.873687 8 C s 180 -2.709691 7 C s
Vector 362 Occ=0.000000D+00 E= 6.775252D+01
MO Center= -1.8D+00, 1.7D-01, -1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.579874 9 O s 238 4.245423 9 O s
39 3.622525 2 O s 234 -3.639231 9 O s
35 2.933597 2 O s 31 -2.424360 2 O s
233 2.264609 9 O s 213 2.234481 8 C s
256 -2.210540 9 O dxx 261 -2.221512 9 O dzz
Vector 363 Occ=0.000000D+00 E= 6.852436D+01
MO Center= -1.5D+00, 1.3D+00, -9.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.334634 2 O s 242 -5.551260 9 O s
213 -5.174362 8 C s 68 4.940622 3 C s
35 4.273145 2 O s 184 4.060680 7 C s
31 -3.695043 2 O s 70 -3.501791 3 C py
72 3.346130 3 C s 97 -3.250804 4 C s
Vector 364 Occ=0.000000D+00 E= 1.947621D+02
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 1.950479 10 S s 264 -1.742756 10 S s
262 -1.553833 10 S s 266 1.199214 10 S s
267 1.059191 10 S s 265 0.835856 10 S s
160 -0.746657 6 C px 274 0.730152 10 S s
161 0.635602 6 C py 287 -0.609253 10 S dxx
center of mass
--------------
x = 0.05362074 y = -0.04986004 z = 0.01220721
moments of inertia (a.u.)
------------------
1849.800389199362 898.794448805211 -929.500363109245
898.794448805211 2131.293832264856 508.729960089035
-929.500363109245 508.729960089035 2848.070973181779
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -41.000000 -41.000000 81.000000
1 1 0 0 0.433441 0.247954 0.247954 -0.062467
1 0 1 0 0.639100 0.371761 0.371761 -0.104422
1 0 0 1 0.600172 0.414407 0.414407 -0.228642
2 2 0 0 -65.910310 -454.398986 -454.398986 842.887662
2 1 1 0 1.950067 241.104252 241.104252 -480.258437
2 1 0 1 -6.964963 -254.438324 -254.438324 501.911685
2 0 2 0 -59.723436 -379.948077 -379.948077 700.172717
2 0 1 1 -0.932546 137.474488 137.474488 -275.881521
2 0 0 2 -57.860427 -184.921653 -184.921653 311.982880
Line search:
step= 1.00 grad=-6.9D-05 hess= 7.6D-05 energy= -819.791599 mode=bracket
new step= 0.46 predicted energy= -819.791621
--------
Step 7
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.60981804 1.94029036 -1.51142834
2 O 8.0000 -1.36566295 2.15256716 -0.85258271
3 C 6.0000 -0.61666398 1.09322801 -0.35524722
4 C 6.0000 0.49388685 1.47475569 0.37478573
5 C 6.0000 1.38984714 0.54764117 0.92504302
6 C 6.0000 1.13992603 -0.80172770 0.69963482
7 C 6.0000 0.03372613 -1.21208142 -0.03225293
8 C 6.0000 -0.92692453 -0.30580172 -0.59164228
9 O 8.0000 -1.93909686 -0.70719012 -1.24930181
10 S 16.0000 2.34582037 -2.00565037 1.30882161
11 H 1.0000 -2.97924216 2.94473633 -1.73301788
12 H 1.0000 -3.32554725 1.41371447 -0.88172425
13 H 1.0000 -2.49411588 1.37052641 -2.43044741
14 H 1.0000 0.65933935 2.53625950 0.51977678
15 H 1.0000 2.23499451 0.87210801 1.51433902
16 H 1.0000 -0.13774274 -2.26152670 -0.23143465
17 H 1.0000 1.49297278 -2.81661407 1.96064278
Atomic Mass
-----------
C 12.000000
O 15.994910
S 31.972070
H 1.007825
Effective nuclear repulsion energy (a.u.) 566.7290069367
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0574785220 -0.0951653848 -0.1935818089
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 17
No. of electrons : 82
Alpha electrons : 41
Beta electrons : 41
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 368
number of shells: 156
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 17.0 434
S 1.00 88 21.0 590
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 844
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11315E-07
Largest S eigenvalue : 9.16167E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.11D-07 1.85D-06 6.35D-06 9.16D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Time after variat. SCF: 2489.5
Time prior to 1st pass: 2489.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249494
Stack Space remaining (MW): 62.26 62256812
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -819.7916051465 -1.39D+03 2.89D-04 1.26D-04 2516.6
d= 0,ls=0.0,diis 2 -819.7916204292 -1.53D-05 2.41D-05 9.97D-06 2544.1
d= 0,ls=0.0,diis 3 -819.7916200207 4.09D-07 2.43D-05 1.47D-05 2572.2
d= 0,ls=0.0,diis 4 -819.7916211179 -1.10D-06 8.21D-06 1.61D-06 2599.5
d= 0,ls=0.0,diis 5 -819.7916212722 -1.54D-07 1.82D-06 1.88D-07 2627.6
Total DFT energy = -819.791621272247
One electron energy = -2261.659348103243
Coulomb energy = 958.911582970204
Exchange-Corr. energy = -83.772863075914
Nuclear repulsion energy = 566.729006936707
Numeric. integr. density = 81.999931171382
Total iterative time = 138.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-8.871729D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 0.654154 10 S s 262 0.410929 10 S s
Vector 2 Occ=2.000000D+00 E=-1.900398D+01
MO Center= -1.4D+00, 2.2D+00, -8.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552752 2 O s 31 0.463121 2 O s
39 0.044737 2 O s
Vector 3 Occ=2.000000D+00 E=-1.889055D+01
MO Center= -1.9D+00, -7.1D-01, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.552712 9 O s 234 0.463251 9 O s
242 0.047270 9 O s 213 0.026241 8 C s
Vector 4 Occ=2.000000D+00 E=-1.007851D+01
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565260 1 C s 2 0.453123 1 C s
10 0.079654 1 C s 6 0.027184 1 C s
Vector 5 Occ=2.000000D+00 E=-1.006700D+01
MO Center= -6.2D-01, 1.1D+00, -3.6D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564777 3 C s 60 0.452288 3 C s
68 0.063872 3 C s 64 0.031628 3 C s
Vector 6 Occ=2.000000D+00 E=-1.006253D+01
MO Center= -9.3D-01, -3.0D-01, -5.9D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.564783 8 C s 205 0.452502 8 C s
213 0.050489 8 C s 209 0.034540 8 C s
Vector 7 Occ=2.000000D+00 E=-1.005453D+01
MO Center= 1.1D+00, -8.0D-01, 7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565248 6 C s 147 0.452663 6 C s
155 0.051041 6 C s 159 -0.038212 6 C s
151 0.035952 6 C s 217 0.030233 8 C s
Vector 8 Occ=2.000000D+00 E=-1.002073D+01
MO Center= 5.0D-01, 1.5D+00, 3.8D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564115 4 C s 89 0.451875 4 C s
97 0.039806 4 C s 93 0.037432 4 C s
117 0.034300 5 C s 118 0.027572 5 C s
184 0.026996 7 C s
Vector 9 Occ=2.000000D+00 E=-1.001633D+01
MO Center= 1.4D+00, 5.5D-01, 9.2D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564118 5 C s 118 0.451919 5 C s
126 0.045236 5 C s 122 0.037417 5 C s
88 -0.034422 4 C s 89 -0.027468 4 C s
Vector 10 Occ=2.000000D+00 E=-1.000318D+01
MO Center= 3.4D-02, -1.2D+00, -3.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565146 7 C s 176 0.452774 7 C s
184 0.040468 7 C s 180 0.036979 7 C s
Vector 11 Occ=2.000000D+00 E=-7.803406D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 0.589677 10 S s 264 0.521145 10 S s
263 -0.320505 10 S s 262 -0.119587 10 S s
266 0.027897 10 S s
Vector 12 Occ=2.000000D+00 E=-5.767051D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.583571 10 S py 273 -0.393486 10 S pz
269 0.311802 10 S py 270 -0.210212 10 S pz
271 0.067400 10 S px 279 0.051025 10 S py
268 0.035956 10 S px 280 -0.034167 10 S pz
Vector 13 Occ=2.000000D+00 E=-5.763471D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.698946 10 S px 268 0.373587 10 S px
272 -0.102134 10 S py 278 0.060392 10 S px
269 -0.054631 10 S py 273 -0.032061 10 S pz
Vector 14 Occ=2.000000D+00 E=-5.757555D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.586901 10 S pz 272 0.386046 10 S py
270 0.313828 10 S pz 269 0.206446 10 S py
271 0.083295 10 S px 280 0.049059 10 S pz
268 0.044554 10 S px 279 0.032435 10 S py
Vector 15 Occ=2.000000D+00 E=-9.046032D-01
MO Center= -1.4D+00, 1.9D+00, -8.6D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.504127 2 O s 39 0.329764 2 O s
31 -0.169249 2 O s 64 0.124479 3 C s
6 0.112331 1 C s 30 -0.109579 2 O s
68 0.095613 3 C s 97 -0.067101 4 C s
37 -0.064809 2 O py 209 0.063734 8 C s
Vector 16 Occ=2.000000D+00 E=-8.087415D-01
MO Center= -1.6D+00, -5.2D-01, -1.0D+00, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.457805 9 O s 242 0.363287 9 O s
209 0.203139 8 C s 213 0.162376 8 C s
234 -0.159127 9 O s 233 -0.103173 9 O s
68 -0.096638 3 C s 205 -0.096426 8 C s
180 0.084716 7 C s 39 -0.082695 2 O s
Vector 17 Occ=2.000000D+00 E=-6.963333D-01
MO Center= 7.3D-01, -1.6D-01, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.280480 6 C s 122 0.226140 5 C s
93 0.198421 4 C s 266 0.189844 10 S s
180 0.165374 7 C s 64 0.133575 3 C s
265 -0.105890 10 S s 242 -0.103755 9 O s
147 -0.101937 6 C s 238 -0.099457 9 O s
Vector 18 Occ=2.000000D+00 E=-6.328098D-01
MO Center= 5.7D-01, -1.1D-01, 4.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.365361 10 S s 93 -0.217781 4 C s
64 -0.208712 3 C s 265 -0.199095 10 S s
267 0.170222 10 S s 151 0.161996 6 C s
6 0.139578 1 C s 68 -0.126700 3 C s
264 -0.122697 10 S s 155 0.088585 6 C s
Vector 19 Occ=2.000000D+00 E=-5.788088D-01
MO Center= -3.5D-01, 4.5D-01, -1.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.337712 10 S s 6 -0.287953 1 C s
265 -0.181225 10 S s 267 0.159948 10 S s
122 -0.156811 5 C s 64 0.136196 3 C s
36 0.112965 2 O px 264 -0.111506 10 S s
2 0.103221 1 C s 10 -0.100920 1 C s
Vector 20 Occ=2.000000D+00 E=-5.655147D-01
MO Center= 2.9D-01, -2.2D-01, 1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.302288 7 C s 122 -0.224333 5 C s
209 0.191642 8 C s 93 -0.176397 4 C s
184 0.165963 7 C s 238 -0.139898 9 O s
242 -0.130055 9 O s 266 -0.128759 10 S s
176 -0.114068 7 C s 97 -0.105836 4 C s
Vector 21 Occ=2.000000D+00 E=-5.186328D-01
MO Center= -5.3D-01, 5.8D-01, -2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.266205 1 C s 266 0.232142 10 S s
64 0.175888 3 C s 151 -0.174368 6 C s
35 -0.172765 2 O s 122 -0.142612 5 C s
39 -0.131471 2 O s 93 0.124877 4 C s
265 -0.122512 10 S s 209 0.112255 8 C s
Vector 22 Occ=2.000000D+00 E=-4.492792D-01
MO Center= 1.0D-02, 3.4D-01, 2.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.223809 4 C s 180 0.197069 7 C s
64 -0.156748 3 C s 209 -0.146202 8 C s
211 -0.129952 8 C py 122 -0.111011 5 C s
66 0.106313 3 C py 97 0.104984 4 C s
330 0.103979 14 H s 124 0.090804 5 C py
Vector 23 Occ=2.000000D+00 E=-4.200722D-01
MO Center= -2.7D-01, 2.9D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.221919 6 C s 209 -0.201108 8 C s
266 -0.128781 10 S s 122 -0.125851 5 C s
64 0.120376 3 C s 6 0.116033 1 C s
181 0.113791 7 C px 238 0.106668 9 O s
36 0.103215 2 O px 66 0.099111 3 C py
Vector 24 Occ=2.000000D+00 E=-3.692024D-01
MO Center= -4.0D-01, 8.5D-01, -2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.131151 2 O px 37 -0.126121 2 O py
340 0.126708 15 H s 122 0.107490 5 C s
41 -0.106060 2 O py 184 0.103736 7 C s
65 -0.100171 3 C px 40 0.097266 2 O px
151 -0.097062 6 C s 339 0.096610 15 H s
Vector 25 Occ=2.000000D+00 E=-3.386521D-01
MO Center= -4.9D-01, 6.6D-01, -2.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.123336 2 O py 8 0.118501 1 C py
181 -0.113389 7 C px 211 -0.113141 8 C py
124 -0.110393 5 C py 300 0.107948 11 H s
152 0.106724 6 C px 41 0.103391 2 O py
94 -0.102680 4 C px 159 0.099131 6 C s
Vector 26 Occ=2.000000D+00 E=-3.208616D-01
MO Center= 7.2D-01, -2.9D-01, 5.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 0.207237 10 S py 283 -0.147647 10 S pz
360 -0.142838 17 H s 153 -0.128904 6 C py
95 0.123643 4 C py 279 0.116250 10 S py
213 0.111522 8 C s 330 0.102631 14 H s
359 -0.095225 17 H s 122 -0.094437 5 C s
Vector 27 Occ=2.000000D+00 E=-3.171777D-01
MO Center= -2.1D+00, 1.7D+00, -1.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.223485 1 C pz 38 0.176067 2 O pz
5 0.157647 1 C pz 42 0.152238 2 O pz
320 -0.143553 13 H s 310 0.139806 12 H s
13 0.131073 1 C pz 36 -0.127934 2 O px
34 0.120388 2 O pz 319 -0.111053 13 H s
Vector 28 Occ=2.000000D+00 E=-2.857503D-01
MO Center= -9.4D-01, 8.9D-01, -5.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190798 1 C py 300 0.161681 11 H s
4 0.135746 1 C py 299 0.123578 11 H s
12 0.115328 1 C py 211 0.113775 8 C py
301 0.097416 11 H s 181 0.096161 7 C px
281 -0.093751 10 S px 266 -0.092418 10 S s
Vector 29 Occ=2.000000D+00 E=-2.771595D-01
MO Center= 7.8D-02, 1.9D-01, 5.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.180222 7 C py 95 0.165953 4 C py
64 -0.150882 3 C s 209 0.150668 8 C s
350 -0.138799 16 H s 330 0.134648 14 H s
178 0.126931 7 C py 186 0.123027 7 C py
91 0.116914 4 C py 349 -0.117226 16 H s
Vector 30 Occ=2.000000D+00 E=-2.588253D-01
MO Center= 8.6D-01, -7.1D-02, 5.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.165913 10 S px 266 0.163237 10 S s
267 0.162470 10 S s 283 -0.145624 10 S pz
360 -0.134696 17 H s 94 0.132500 4 C px
125 -0.124612 5 C pz 95 -0.111202 4 C py
124 0.098787 5 C py 154 -0.094537 6 C pz
Vector 31 Occ=2.000000D+00 E=-2.447504D-01
MO Center= -2.4D-01, -5.0D-01, -1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.187428 9 O s 239 -0.158017 9 O px
238 0.156139 9 O s 210 0.150546 8 C px
182 0.138182 7 C py 123 0.122440 5 C px
241 -0.121179 9 O pz 243 -0.119076 9 O px
281 0.116606 10 S px 235 -0.112655 9 O px
Vector 32 Occ=2.000000D+00 E=-2.301393D-01
MO Center= -4.4D-01, 2.8D-01, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.149066 8 C pz 96 0.119662 4 C pz
9 -0.117620 1 C pz 67 0.116451 3 C pz
65 -0.101899 3 C px 208 0.098310 8 C pz
360 -0.097124 17 H s 38 0.087945 2 O pz
266 0.087491 10 S s 5 -0.085060 1 C pz
Vector 33 Occ=2.000000D+00 E=-2.105242D-01
MO Center= -3.7D-01, 4.6D-01, -2.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.273302 3 C s 217 -0.189451 8 C s
281 0.176337 10 S px 37 -0.154524 2 O py
153 0.145437 6 C py 41 -0.139340 2 O py
8 0.121553 1 C py 124 -0.120120 5 C py
242 0.118554 9 O s 188 -0.117784 7 C s
Vector 34 Occ=2.000000D+00 E=-2.017810D-01
MO Center= 3.7D-01, -7.1D-01, 1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.247347 10 S px 159 -0.162137 6 C s
278 0.137401 10 S px 210 -0.136622 8 C px
282 -0.134512 10 S py 239 0.130011 9 O px
284 0.124141 10 S px 217 0.123305 8 C s
242 -0.118569 9 O s 154 -0.113871 6 C pz
Vector 35 Occ=2.000000D+00 E=-1.898733D-01
MO Center= -9.8D-01, 9.3D-01, -6.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.278756 3 C s 217 0.273181 8 C s
37 0.257727 2 O py 41 0.232304 2 O py
33 0.178102 2 O py 159 -0.158035 6 C s
39 0.154497 2 O s 188 0.153558 7 C s
211 0.132623 8 C py 66 -0.129649 3 C py
Vector 36 Occ=2.000000D+00 E=-1.776260D-01
MO Center= -1.0D+00, 7.6D-01, -6.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.244605 2 O pz 42 0.229971 2 O pz
34 0.168039 2 O pz 241 -0.126592 9 O pz
159 -0.124940 6 C s 245 -0.110921 9 O pz
320 0.109193 13 H s 36 -0.108422 2 O px
217 0.102800 8 C s 281 -0.103226 10 S px
Vector 37 Occ=2.000000D+00 E=-1.631097D-01
MO Center= 1.4D-01, -4.8D-01, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.176560 9 O pz 245 0.160949 9 O pz
159 -0.159848 6 C s 212 0.143794 8 C pz
283 -0.137614 10 S pz 125 -0.133289 5 C pz
239 -0.127940 9 O px 237 0.121374 9 O pz
154 -0.113464 6 C pz 243 -0.111007 9 O px
Vector 38 Occ=2.000000D+00 E=-1.216554D-01
MO Center= 1.5D+00, -9.4D-01, 9.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.512528 6 C s 283 0.381315 10 S pz
101 -0.275708 4 C s 132 0.263274 5 C py
282 0.256404 10 S py 286 0.247348 10 S pz
217 -0.233736 8 C s 280 0.188833 10 S pz
102 -0.187775 4 C px 285 0.181396 10 S py
Vector 39 Occ=2.000000D+00 E=-7.627788D-02
MO Center= 4.4D-01, -1.7D-01, 2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.356116 6 C s 217 -0.216481 8 C s
101 -0.206688 4 C s 102 -0.207305 4 C px
283 0.190309 10 S pz 132 0.188746 5 C py
96 0.164021 4 C pz 183 -0.162485 7 C pz
274 0.156618 10 S s 154 -0.152106 6 C pz
Vector 40 Occ=2.000000D+00 E=-6.092608D-02
MO Center= -1.6D+00, -5.3D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.437360 3 C s 217 -0.439370 8 C s
240 -0.363779 9 O py 244 -0.363636 9 O py
159 0.330636 6 C s 188 -0.259047 7 C s
236 -0.254935 9 O py 219 -0.164857 8 C py
215 0.158631 8 C py 248 -0.116419 9 O py
Vector 41 Occ=2.000000D+00 E=-2.077522D-02
MO Center= -4.8D-01, 1.5D-02, -3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 0.250178 10 S s 241 -0.210427 9 O pz
245 -0.204205 9 O pz 160 -0.201323 6 C px
161 0.176478 6 C py 73 -0.172731 3 C px
125 -0.151449 5 C pz 129 -0.151114 5 C pz
187 0.149626 7 C pz 67 0.148265 3 C pz
Vector 42 Occ=0.000000D+00 E= 9.443357D-02
MO Center= 6.2D-01, -5.1D-01, 1.1D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.644763 6 C s 274 5.540326 10 S s
217 -4.984369 8 C s 14 3.845531 1 C s
74 -3.314685 3 C py 161 3.015131 6 C py
160 -2.878392 6 C px 342 -2.604354 15 H s
103 2.566320 4 C py 72 2.248852 3 C s
Vector 43 Occ=0.000000D+00 E= 9.732924D-02
MO Center= -1.9D+00, 1.5D+00, -6.3D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.420530 1 C s 302 -3.022464 11 H s
274 -2.551482 10 S s 72 -2.367952 3 C s
217 1.617653 8 C s 362 1.586061 17 H s
332 -1.368607 14 H s 103 1.324684 4 C py
188 1.210211 7 C s 219 1.020419 8 C py
Vector 44 Occ=0.000000D+00 E= 1.076545D-01
MO Center= 1.5D+00, 1.8D+00, 1.2D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.305384 3 C s 217 -6.441379 8 C s
159 5.845072 6 C s 342 -4.400843 15 H s
332 -3.739999 14 H s 103 3.343855 4 C py
131 3.294178 5 C px 188 -3.119632 7 C s
160 -2.671469 6 C px 74 -2.582473 3 C py
Vector 45 Occ=0.000000D+00 E= 1.229762D-01
MO Center= 2.3D+00, -2.1D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 3.198515 10 S s 342 -2.553330 15 H s
275 -1.700337 10 S px 131 1.654372 5 C px
188 -1.619355 7 C s 276 1.556972 10 S py
217 -1.495979 8 C s 132 1.387865 5 C py
352 1.348941 16 H s 133 1.269385 5 C pz
Vector 46 Occ=0.000000D+00 E= 1.282302D-01
MO Center= -9.5D-01, 1.7D+00, -3.6D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.879489 1 C s 342 -4.456597 15 H s
332 4.195974 14 H s 274 -3.869403 10 S s
302 3.524427 11 H s 159 3.414705 6 C s
73 3.011688 3 C px 16 -2.891914 1 C py
312 -2.884381 12 H s 131 2.527592 5 C px
Vector 47 Occ=0.000000D+00 E= 1.318483D-01
MO Center= 3.1D-01, -1.1D+00, -2.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.316311 6 C s 352 -6.057861 16 H s
190 -5.428365 7 C py 103 4.549783 4 C py
274 4.491379 10 S s 161 4.387144 6 C py
332 -3.919422 14 H s 342 3.662681 15 H s
217 -3.395297 8 C s 131 -3.132405 5 C px
Vector 48 Occ=0.000000D+00 E= 1.377803D-01
MO Center= -1.5D+00, 8.0D-01, 6.5D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.701742 6 C s 274 -4.333472 10 S s
302 -4.084773 11 H s 312 4.063384 12 H s
332 3.459979 14 H s 16 2.571965 1 C py
14 -2.270322 1 C s 160 2.203458 6 C px
103 -2.178163 4 C py 352 -2.172651 16 H s
Vector 49 Occ=0.000000D+00 E= 1.424295D-01
MO Center= -2.2D+00, 9.7D-01, -2.4D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 4.757900 13 H s 159 2.432962 6 C s
312 -2.162376 12 H s 274 -2.029002 10 S s
302 -1.911201 11 H s 14 -1.709191 1 C s
72 1.701856 3 C s 332 1.624562 14 H s
217 -1.432949 8 C s 16 1.273910 1 C py
Vector 50 Occ=0.000000D+00 E= 1.503056D-01
MO Center= 1.5D+00, -6.2D-01, 1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.847021 5 C px 342 -1.425064 15 H s
275 1.197300 10 S px 332 1.172884 14 H s
322 1.116134 13 H s 160 -0.983838 6 C px
72 0.963127 3 C s 103 -0.780958 4 C py
104 0.691270 4 C pz 102 -0.655679 4 C px
Vector 51 Occ=0.000000D+00 E= 1.544191D-01
MO Center= 7.8D-01, -1.3D+00, 2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.850639 6 C s 352 -6.439836 16 H s
274 5.261557 10 S s 190 -4.707014 7 C py
161 4.414549 6 C py 132 4.369929 5 C py
101 -4.269300 4 C s 130 4.249782 5 C s
102 -3.705165 4 C px 160 -3.510669 6 C px
Vector 52 Occ=0.000000D+00 E= 1.608731D-01
MO Center= -9.7D-01, 1.3D+00, -4.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.051117 3 C s 217 -4.920687 8 C s
14 -2.817537 1 C s 188 -2.755882 7 C s
101 2.492322 4 C s 332 2.398146 14 H s
73 -2.110281 3 C px 15 -2.042363 1 C px
130 -1.912082 5 C s 131 1.919223 5 C px
Vector 53 Occ=0.000000D+00 E= 1.709524D-01
MO Center= 8.1D-01, -5.4D-01, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.014377 10 S s 161 5.523921 6 C py
160 -5.475093 6 C px 217 -4.440892 8 C s
162 -3.486932 6 C pz 342 -3.318067 15 H s
188 -2.723425 7 C s 133 2.129356 5 C pz
190 -1.997720 7 C py 72 1.945875 3 C s
Vector 54 Occ=0.000000D+00 E= 1.804047D-01
MO Center= 1.9D+00, -1.0D+00, 1.3D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.567127 8 C s 342 6.513434 15 H s
274 -5.128240 10 S s 160 5.030303 6 C px
159 -4.806534 6 C s 188 4.554247 7 C s
72 -4.499904 3 C s 131 -4.082582 5 C px
332 -3.829917 14 H s 132 -3.387682 5 C py
Vector 55 Occ=0.000000D+00 E= 1.903724D-01
MO Center= 5.6D-01, -1.7D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.988611 8 C s 74 7.928565 3 C py
159 -6.504895 6 C s 14 -5.405625 1 C s
103 -5.345173 4 C py 274 -4.220327 10 S s
160 4.155887 6 C px 161 -4.156068 6 C py
131 -3.862749 5 C px 188 3.830252 7 C s
Vector 56 Occ=0.000000D+00 E= 1.916317D-01
MO Center= -1.0D-01, 5.0D-01, 5.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.558333 10 S s 161 6.431310 6 C py
160 -4.926861 6 C px 72 -4.043789 3 C s
159 -3.349553 6 C s 275 -3.280051 10 S px
312 -3.029748 12 H s 101 -2.840120 4 C s
322 2.777115 13 H s 162 -2.275955 6 C pz
Vector 57 Occ=0.000000D+00 E= 2.017924D-01
MO Center= -4.3D-01, 2.0D-01, -3.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 17.620648 10 S s 159 -10.350749 6 C s
161 7.042452 6 C py 160 -5.748217 6 C px
162 -4.263498 6 C pz 275 -4.137274 10 S px
362 -3.979852 17 H s 322 -3.563254 13 H s
74 3.526720 3 C py 312 3.461479 12 H s
Vector 58 Occ=0.000000D+00 E= 2.075766D-01
MO Center= 1.1D+00, -7.0D-01, 9.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 18.191687 10 S s 217 -10.513600 8 C s
160 -8.985606 6 C px 161 7.824034 6 C py
188 -7.057266 7 C s 72 6.156993 3 C s
162 -5.238604 6 C pz 275 -4.957913 10 S px
362 -4.075659 17 H s 74 -3.310041 3 C py
Vector 59 Occ=0.000000D+00 E= 2.128306D-01
MO Center= -7.0D-01, 1.8D-01, -2.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.834475 8 C s 72 -9.075828 3 C s
188 6.443669 7 C s 219 5.498834 8 C py
74 4.622565 3 C py 159 -4.549708 6 C s
302 -3.972603 11 H s 274 -3.816964 10 S s
130 3.452708 5 C s 131 -2.832803 5 C px
Vector 60 Occ=0.000000D+00 E= 2.165924D-01
MO Center= 6.5D-01, 1.5D+00, 6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.395157 6 C s 217 -27.055350 8 C s
72 22.306665 3 C s 74 -13.761468 3 C py
188 -12.419302 7 C s 103 9.425294 4 C py
160 -8.170353 6 C px 219 -6.430456 8 C py
342 -6.450525 15 H s 14 6.141370 1 C s
Vector 61 Occ=0.000000D+00 E= 2.190544D-01
MO Center= -3.0D-01, -2.5D-01, 5.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.174255 8 C s 159 -12.806139 6 C s
72 -9.911578 3 C s 274 -9.491231 10 S s
188 9.210716 7 C s 160 7.353357 6 C px
74 6.853929 3 C py 161 -5.536651 6 C py
14 5.375686 1 C s 219 5.210298 8 C py
Vector 62 Occ=0.000000D+00 E= 2.229819D-01
MO Center= 6.6D-01, 5.1D-02, -3.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.954053 6 C s 217 -13.799536 8 C s
274 12.278626 10 S s 14 12.072895 1 C s
101 -11.830619 4 C s 132 10.262044 5 C py
74 -10.115653 3 C py 102 -9.779087 4 C px
161 8.054461 6 C py 160 -6.744685 6 C px
Vector 63 Occ=0.000000D+00 E= 2.294280D-01
MO Center= -8.9D-01, -1.3D-02, -5.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.739282 1 C s 217 6.370217 8 C s
159 -5.274853 6 C s 72 -5.035533 3 C s
103 -4.296967 4 C py 322 -3.936439 13 H s
246 -3.498739 9 O s 332 3.506405 14 H s
218 -3.346870 8 C px 342 3.200534 15 H s
Vector 64 Occ=0.000000D+00 E= 2.363113D-01
MO Center= 6.4D-02, 3.9D-01, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.744041 6 C s 217 -14.590473 8 C s
74 -7.801371 3 C py 132 5.939318 5 C py
188 -5.845691 7 C s 72 5.795413 3 C s
101 -5.571558 4 C s 131 -4.724090 5 C px
73 -3.844077 3 C px 312 3.740617 12 H s
Vector 65 Occ=0.000000D+00 E= 2.413315D-01
MO Center= -3.0D-01, -6.7D-01, 4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.126355 6 C s 74 -8.636643 3 C py
217 -8.653309 8 C s 190 -8.074781 7 C py
352 -7.909271 16 H s 274 5.599788 10 S s
101 -4.578032 4 C s 132 3.766164 5 C py
189 -3.478628 7 C px 161 3.434328 6 C py
Vector 66 Occ=0.000000D+00 E= 2.479095D-01
MO Center= 4.2D-01, 8.5D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.247950 6 C s 101 -6.411580 4 C s
131 -5.984068 5 C px 103 5.640495 4 C py
14 -5.055374 1 C s 132 4.719285 5 C py
104 -4.632238 4 C pz 217 -4.602559 8 C s
332 -3.876079 14 H s 73 -3.620570 3 C px
Vector 67 Occ=0.000000D+00 E= 2.500539D-01
MO Center= -4.1D-01, 1.2D+00, 2.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.857568 10 S s 14 -12.588841 1 C s
72 9.895621 3 C s 217 -9.414024 8 C s
161 9.236950 6 C py 160 -8.935916 6 C px
73 -8.546389 3 C px 103 6.987504 4 C py
342 6.783195 15 H s 188 -5.884975 7 C s
Vector 68 Occ=0.000000D+00 E= 2.555731D-01
MO Center= 2.3D-01, -1.4D-01, -7.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.268968 6 C s 72 -9.015164 3 C s
101 -8.838273 4 C s 132 8.725601 5 C py
160 7.691635 6 C px 274 -7.574858 10 S s
190 7.376713 7 C py 352 6.589016 16 H s
162 5.688723 6 C pz 161 -5.485377 6 C py
Vector 69 Occ=0.000000D+00 E= 2.613810D-01
MO Center= -8.7D-01, 7.1D-01, -2.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.452057 3 C s 14 -7.873762 1 C s
16 6.364132 1 C py 302 -6.269790 11 H s
103 -5.589524 4 C py 332 5.576996 14 H s
352 -5.408215 16 H s 131 5.125448 5 C px
217 -5.104526 8 C s 101 4.837294 4 C s
Vector 70 Occ=0.000000D+00 E= 2.679236D-01
MO Center= 2.1D-01, 5.2D-01, 1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.011105 3 C s 159 -42.513366 6 C s
101 36.384231 4 C s 130 -27.920672 5 C s
132 -27.614513 5 C py 102 25.201808 4 C px
188 -14.637770 7 C s 104 14.317614 4 C pz
131 11.746338 5 C px 160 -11.741055 6 C px
Vector 71 Occ=0.000000D+00 E= 2.722666D-01
MO Center= 2.6D-01, -5.3D-01, 5.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.604712 3 C s 217 -18.556111 8 C s
274 12.637528 10 S s 188 -11.882430 7 C s
101 6.949320 4 C s 130 -6.671099 5 C s
161 6.492118 6 C py 190 -6.462647 7 C py
162 -6.168799 6 C pz 160 -5.767436 6 C px
Vector 72 Occ=0.000000D+00 E= 2.777738D-01
MO Center= -6.5D-01, 1.0D+00, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.524717 6 C s 217 -27.492425 8 C s
132 15.203116 5 C py 72 12.735713 3 C s
101 -11.918078 4 C s 188 -11.725510 7 C s
102 -10.934153 4 C px 274 8.681262 10 S s
73 -8.505695 3 C px 104 -7.758311 4 C pz
Vector 73 Occ=0.000000D+00 E= 2.795333D-01
MO Center= 1.3D-01, -7.1D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.933616 3 C s 217 -8.587129 8 C s
160 -7.237460 6 C px 188 -5.104317 7 C s
274 5.033403 10 S s 190 -4.215608 7 C py
352 -4.081846 16 H s 101 3.411533 4 C s
161 3.187835 6 C py 322 -3.167141 13 H s
Vector 74 Occ=0.000000D+00 E= 2.864453D-01
MO Center= -1.0D-01, 2.4D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.854294 3 C s 217 -12.010119 8 C s
188 -8.294632 7 C s 130 -7.027743 5 C s
75 -6.799839 3 C pz 104 6.525650 4 C pz
274 6.305633 10 S s 219 -5.663500 8 C py
190 4.475001 7 C py 101 4.243053 4 C s
Vector 75 Occ=0.000000D+00 E= 2.906830D-01
MO Center= -9.5D-01, 7.9D-01, -5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.237782 3 C s 217 -18.283993 8 C s
188 -10.418622 7 C s 130 -8.682376 5 C s
132 -7.783465 5 C py 74 -7.553641 3 C py
101 7.503919 4 C s 159 6.633023 6 C s
219 -6.362639 8 C py 14 4.813049 1 C s
Vector 76 Occ=0.000000D+00 E= 2.980783D-01
MO Center= -2.3D-03, 5.3D-01, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.154130 6 C s 72 16.404455 3 C s
101 11.777256 4 C s 130 -10.079557 5 C s
103 -9.880630 4 C py 219 -7.829382 8 C py
74 7.075952 3 C py 160 -6.833071 6 C px
102 6.597949 4 C px 274 6.110908 10 S s
Vector 77 Occ=0.000000D+00 E= 3.033734D-01
MO Center= -1.0D+00, 3.3D-01, -4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 6.984797 8 C pz 162 6.279511 6 C pz
191 -6.268487 7 C pz 75 -6.108283 3 C pz
104 5.011217 4 C pz 322 4.957570 13 H s
274 -4.916070 10 S s 73 4.572515 3 C px
132 -4.117308 5 C py 190 -3.790382 7 C py
Vector 78 Occ=0.000000D+00 E= 3.147137D-01
MO Center= -8.5D-01, 1.3D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.095066 3 C s 217 -5.873387 8 C s
274 4.649481 10 S s 220 -4.224693 8 C pz
188 -4.165785 7 C s 219 -3.301020 8 C py
130 -3.028736 5 C s 160 -2.689565 6 C px
191 2.598839 7 C pz 101 2.174288 4 C s
Vector 79 Occ=0.000000D+00 E= 3.185141D-01
MO Center= 9.8D-02, -1.9D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 57.031687 3 C s 101 31.250129 4 C s
217 -28.944127 8 C s 130 -23.339909 5 C s
132 -20.890752 5 C py 188 -18.286507 7 C s
274 -17.262031 10 S s 219 -17.086319 8 C py
102 14.722227 4 C px 161 -12.709803 6 C py
Vector 80 Occ=0.000000D+00 E= 3.346351D-01
MO Center= -1.6D-01, 3.6D-01, -3.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 39.743773 6 C s 217 -21.336833 8 C s
274 -15.036445 10 S s 132 13.187841 5 C py
101 -12.054227 4 C s 74 -11.548014 3 C py
102 -11.274279 4 C px 104 -8.744771 4 C pz
160 8.569689 6 C px 188 -7.648052 7 C s
Vector 81 Occ=0.000000D+00 E= 3.433985D-01
MO Center= -8.5D-01, 6.1D-01, -5.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 40.377811 8 C s 72 -31.260012 3 C s
159 -28.558959 6 C s 188 20.877004 7 C s
74 19.072302 3 C py 219 9.610226 8 C py
130 9.537976 5 C s 160 7.814298 6 C px
14 -7.088146 1 C s 191 5.257114 7 C pz
Vector 82 Occ=0.000000D+00 E= 3.501561D-01
MO Center= -1.2D+00, 5.7D-01, -5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 35.493344 6 C s 101 -22.700599 4 C s
102 -20.000237 4 C px 132 19.642617 5 C py
130 19.146473 5 C s 72 -17.069523 3 C s
161 13.216039 6 C py 104 -11.605363 4 C pz
218 -11.522770 8 C px 74 -9.264196 3 C py
Vector 83 Occ=0.000000D+00 E= 3.559054D-01
MO Center= -1.5D-01, 9.4D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 50.925118 6 C s 217 -43.725529 8 C s
74 -31.417911 3 C py 274 25.583507 10 S s
102 -23.562468 4 C px 101 -22.759769 4 C s
161 20.916113 6 C py 132 20.706764 5 C py
188 -20.399930 7 C s 103 19.243577 4 C py
Vector 84 Occ=0.000000D+00 E= 3.637720D-01
MO Center= 3.8D-01, 1.3D-01, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 30.332767 10 S s 72 24.653184 3 C s
160 -22.244307 6 C px 217 -17.930202 8 C s
159 -16.397307 6 C s 188 -15.323458 7 C s
162 -14.470953 6 C pz 161 13.852463 6 C py
130 -11.853324 5 C s 73 -10.627878 3 C px
Vector 85 Occ=0.000000D+00 E= 3.860780D-01
MO Center= -5.7D-01, 1.0D+00, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.381618 3 C s 217 -28.857905 8 C s
159 16.674513 6 C s 188 -15.253586 7 C s
73 -11.423416 3 C px 160 -11.176795 6 C px
274 8.399409 10 S s 74 -8.186172 3 C py
161 7.680775 6 C py 162 -7.494045 6 C pz
Vector 86 Occ=0.000000D+00 E= 3.888289D-01
MO Center= 9.4D-01, -1.2D-01, 5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.938815 6 C s 217 -14.042515 8 C s
14 -9.976943 1 C s 103 8.725098 4 C py
72 7.841146 3 C s 102 -6.874350 4 C px
74 -6.109286 3 C py 132 5.982135 5 C py
130 5.529307 5 C s 101 -4.501160 4 C s
Vector 87 Occ=0.000000D+00 E= 4.019810D-01
MO Center= -6.8D-01, 2.0D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.665173 1 C s 72 -13.234761 3 C s
159 12.174718 6 C s 73 10.832639 3 C px
132 9.677185 5 C py 274 -9.674586 10 S s
101 -8.922445 4 C s 160 7.729368 6 C px
102 -7.596664 4 C px 74 -7.540333 3 C py
Vector 88 Occ=0.000000D+00 E= 4.048543D-01
MO Center= -1.6D-01, 3.7D-01, -4.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.435188 8 C s 274 -23.600417 10 S s
159 -19.317404 6 C s 160 15.185245 6 C px
161 -13.149298 6 C py 188 12.270061 7 C s
72 -11.694195 3 C s 132 -10.703656 5 C py
162 9.381811 6 C pz 102 8.633472 4 C px
Vector 89 Occ=0.000000D+00 E= 4.070459D-01
MO Center= -7.1D-01, 9.7D-01, -4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 10.660253 10 S s 161 7.611330 6 C py
160 -7.001028 6 C px 217 -5.021732 8 C s
101 -4.464761 4 C s 190 -3.958836 7 C py
132 3.253185 5 C py 130 3.148313 5 C s
162 -3.096245 6 C pz 159 2.964559 6 C s
Vector 90 Occ=0.000000D+00 E= 4.157635D-01
MO Center= -1.0D-01, -2.8D-01, -7.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.802416 3 C s 101 16.880601 4 C s
217 -13.536512 8 C s 130 -13.060188 5 C s
14 -12.020187 1 C s 188 -11.516260 7 C s
132 -11.020653 5 C py 131 9.923222 5 C px
219 -9.970262 8 C py 160 -9.436419 6 C px
Vector 91 Occ=0.000000D+00 E= 4.183389D-01
MO Center= 7.5D-03, 8.2D-01, -3.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.112192 6 C s 217 -23.620578 8 C s
72 14.174856 3 C s 74 -12.602573 3 C py
132 12.499009 5 C py 188 -11.095902 7 C s
102 -10.258622 4 C px 332 7.458595 14 H s
103 -6.792153 4 C py 104 -6.743160 4 C pz
Vector 92 Occ=0.000000D+00 E= 4.325000D-01
MO Center= 8.5D-01, 7.0D-01, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.483148 3 C s 217 -17.742841 8 C s
188 -10.517124 7 C s 159 8.291131 6 C s
103 8.002553 4 C py 274 7.578454 10 S s
74 -6.737716 3 C py 130 -6.738166 5 C s
73 -6.171133 3 C px 332 -5.517181 14 H s
Vector 93 Occ=0.000000D+00 E= 4.368819D-01
MO Center= 1.2D+00, -5.3D-01, 8.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.531376 10 S s 72 10.006427 3 C s
160 -9.322466 6 C px 217 -9.347753 8 C s
161 7.767884 6 C py 73 -6.832084 3 C px
103 5.511774 4 C py 75 -5.194144 3 C pz
188 -5.058943 7 C s 97 4.827148 4 C s
Vector 94 Occ=0.000000D+00 E= 4.401811D-01
MO Center= 9.2D-01, -3.7D-01, 5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.262541 6 C s 72 16.735047 3 C s
101 15.593134 4 C s 102 12.349723 4 C px
132 -11.733841 5 C py 274 -10.983024 10 S s
130 -10.497157 5 C s 161 -8.852497 6 C py
104 7.315661 4 C pz 103 -6.793360 4 C py
Vector 95 Occ=0.000000D+00 E= 4.594976D-01
MO Center= -1.6D+00, -1.2D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.160261 3 C s 217 -19.785401 8 C s
14 14.641289 1 C s 188 -13.765389 7 C s
130 -12.032774 5 C s 101 11.773021 4 C s
160 -10.497302 6 C px 132 -9.553350 5 C py
274 9.240749 10 S s 219 -9.075490 8 C py
Vector 96 Occ=0.000000D+00 E= 4.638982D-01
MO Center= 5.7D-01, -5.6D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.120691 3 C s 101 16.732402 4 C s
130 -15.120463 5 C s 217 -14.389805 8 C s
188 -11.773724 7 C s 132 -11.084118 5 C py
102 10.796262 4 C px 159 -10.208806 6 C s
219 -9.566395 8 C py 104 7.136285 4 C pz
Vector 97 Occ=0.000000D+00 E= 4.649090D-01
MO Center= -1.6D+00, 2.4D-01, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.149588 6 C s 217 -5.158792 8 C s
103 5.121818 4 C py 73 -4.948970 3 C px
220 -4.389350 8 C pz 161 3.761137 6 C py
104 -3.612497 4 C pz 130 3.226069 5 C s
101 -3.199735 4 C s 74 -2.646595 3 C py
Vector 98 Occ=0.000000D+00 E= 4.791930D-01
MO Center= -5.4D-01, -5.1D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.945177 6 C s 217 -20.322505 8 C s
161 13.881752 6 C py 103 13.309797 4 C py
190 -11.443147 7 C py 74 -10.690073 3 C py
274 9.059548 10 S s 352 -8.325336 16 H s
72 8.280348 3 C s 188 -7.328164 7 C s
Vector 99 Occ=0.000000D+00 E= 4.831673D-01
MO Center= -3.8D-01, 4.2D-02, -4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.492656 3 C s 101 11.346366 4 C s
43 -7.712729 2 O s 190 -5.267325 7 C py
130 -5.164707 5 C s 132 -5.044663 5 C py
102 4.810183 4 C px 10 4.622585 1 C s
352 -4.212724 16 H s 161 -4.068463 6 C py
Vector 100 Occ=0.000000D+00 E= 4.856094D-01
MO Center= -1.6D-01, -4.3D-01, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.521221 3 C s 217 -20.457124 8 C s
159 13.323220 6 C s 188 -11.126197 7 C s
274 -11.061225 10 S s 74 -10.463577 3 C py
101 10.393090 4 C s 130 -6.647182 5 C s
131 6.651105 5 C px 43 -5.013751 2 O s
Vector 101 Occ=0.000000D+00 E= 4.932362D-01
MO Center= -3.5D-02, 2.8D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -18.057558 8 C s 159 17.204284 6 C s
43 -10.148860 2 O s 188 -9.760168 7 C s
72 8.434563 3 C s 160 -8.263913 6 C px
274 7.831189 10 S s 132 6.940540 5 C py
101 -5.774635 4 C s 219 -5.254055 8 C py
Vector 102 Occ=0.000000D+00 E= 5.158652D-01
MO Center= -1.8D+00, 6.7D-01, -1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 49.976439 3 C s 217 -32.642368 8 C s
188 -21.081805 7 C s 101 19.810896 4 C s
130 -16.618083 5 C s 219 -14.836216 8 C py
160 -12.816699 6 C px 132 -10.404607 5 C py
102 9.419900 4 C px 131 9.376862 5 C px
Vector 103 Occ=0.000000D+00 E= 5.252050D-01
MO Center= 4.4D-01, 8.5D-02, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.886507 3 C s 217 -7.282272 8 C s
131 4.791656 5 C px 159 4.563605 6 C s
188 -4.389164 7 C s 219 -3.753469 8 C py
160 -3.704153 6 C px 133 3.676389 5 C pz
342 -3.625826 15 H s 220 -3.125602 8 C pz
Vector 104 Occ=0.000000D+00 E= 5.326597D-01
MO Center= 7.7D-01, -7.6D-01, 8.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -23.558670 8 C s 72 23.201249 3 C s
159 15.054791 6 C s 188 -12.560344 7 C s
74 -8.036904 3 C py 219 -6.448062 8 C py
130 -6.362569 5 C s 190 -5.870352 7 C py
101 5.018901 4 C s 160 -4.042758 6 C px
Vector 105 Occ=0.000000D+00 E= 5.454286D-01
MO Center= 5.0D-01, -7.5D-01, 1.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.160131 3 C s 217 -13.888109 8 C s
188 -9.004608 7 C s 219 -7.099541 8 C py
103 -6.450002 4 C py 130 -5.657240 5 C s
101 5.359615 4 C s 274 4.159233 10 S s
160 -4.091445 6 C px 332 3.445925 14 H s
Vector 106 Occ=0.000000D+00 E= 5.518395D-01
MO Center= 1.5D+00, -1.4D+00, 9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.829061 3 C s 217 -18.684724 8 C s
159 15.881435 6 C s 74 -11.530478 3 C py
188 -9.272098 7 C s 274 -7.235920 10 S s
14 5.462561 1 C s 101 5.134313 4 C s
131 5.018874 5 C px 219 -4.431565 8 C py
Vector 107 Occ=0.000000D+00 E= 5.731623D-01
MO Center= -1.7D+00, 1.3D+00, -8.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.693092 5 C s 75 4.297669 3 C pz
159 3.596497 6 C s 220 -3.477106 8 C pz
74 -2.407727 3 C py 14 2.378689 1 C s
191 2.383654 7 C pz 15 1.895420 1 C px
104 -1.887733 4 C pz 72 -1.732451 3 C s
Vector 108 Occ=0.000000D+00 E= 5.780835D-01
MO Center= 6.9D-01, -6.4D-01, 6.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.388336 6 C s 217 -18.554859 8 C s
74 -10.649065 3 C py 72 9.638442 3 C s
188 -8.189077 7 C s 14 5.795457 1 C s
102 -5.469078 4 C px 73 4.870866 3 C px
155 -4.538536 6 C s 132 4.460806 5 C py
Vector 109 Occ=0.000000D+00 E= 5.818344D-01
MO Center= 3.0D-01, -4.0D-01, 1.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.191192 6 C s 217 -11.282787 8 C s
184 -6.592230 7 C s 72 6.186760 3 C s
188 -5.302703 7 C s 102 -4.879689 4 C px
74 -4.838782 3 C py 126 4.808218 5 C s
160 -4.536431 6 C px 132 4.150911 5 C py
Vector 110 Occ=0.000000D+00 E= 5.873911D-01
MO Center= 2.7D-01, -4.8D-01, 1.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.418151 6 C s 217 -12.427237 8 C s
132 11.741475 5 C py 102 -11.206890 4 C px
74 -10.643946 3 C py 101 -9.092597 4 C s
104 -7.257912 4 C pz 130 6.478720 5 C s
184 5.332017 7 C s 14 5.004263 1 C s
Vector 111 Occ=0.000000D+00 E= 5.999953D-01
MO Center= 8.9D-02, 1.5D-01, 6.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.188204 6 C s 72 -19.081392 3 C s
101 -14.183549 4 C s 132 13.682584 5 C py
102 -11.016253 4 C px 160 10.377736 6 C px
130 10.278157 5 C s 274 -8.436068 10 S s
126 7.511521 5 C s 104 -7.365474 4 C pz
Vector 112 Occ=0.000000D+00 E= 6.010289D-01
MO Center= 1.2D-01, 3.4D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.264775 3 C s 274 11.721159 10 S s
217 -10.630595 8 C s 160 -10.289482 6 C px
188 -7.950190 7 C s 101 7.422693 4 C s
162 -6.109950 6 C pz 130 -6.058668 5 C s
161 5.156436 6 C py 102 5.097857 4 C px
Vector 113 Occ=0.000000D+00 E= 6.165083D-01
MO Center= 3.9D-01, -1.9D-02, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.283254 10 S s 161 9.474242 6 C py
72 -8.566282 3 C s 97 -8.141996 4 C s
160 -8.123147 6 C px 213 -7.273302 8 C s
159 -6.652012 6 C s 43 6.457239 2 O s
14 6.221870 1 C s 68 -4.784017 3 C s
Vector 114 Occ=0.000000D+00 E= 6.460883D-01
MO Center= -1.3D+00, 1.3D+00, -7.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -12.685789 8 C s 72 12.181230 3 C s
188 -7.705655 7 C s 97 6.818922 4 C s
130 -6.268694 5 C s 68 -6.160181 3 C s
219 -5.379932 8 C py 213 -5.351495 8 C s
103 -4.642429 4 C py 126 -4.597766 5 C s
Vector 115 Occ=0.000000D+00 E= 6.618067D-01
MO Center= 8.4D-01, -2.6D-01, 5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 16.136575 10 S s 160 -14.053783 6 C px
161 13.217110 6 C py 217 -11.536188 8 C s
162 -8.195593 6 C pz 73 -7.627473 3 C px
184 -7.343373 7 C s 126 -6.895457 5 C s
97 6.829399 4 C s 72 6.743415 3 C s
Vector 116 Occ=0.000000D+00 E= 6.728305D-01
MO Center= 2.0D-01, 8.8D-01, 2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.047261 8 C s 72 -3.576271 3 C s
14 -3.000319 1 C s 184 2.825899 7 C s
188 2.360603 7 C s 162 2.140362 6 C pz
219 1.889469 8 C py 97 1.735569 4 C s
73 -1.721914 3 C px 274 -1.698512 10 S s
Vector 117 Occ=0.000000D+00 E= 6.769543D-01
MO Center= -1.9D+00, 1.3D+00, -7.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.209820 6 C s 72 7.474688 3 C s
217 -7.128556 8 C s 74 -4.981025 3 C py
274 -4.964802 10 S s 10 4.421371 1 C s
126 3.261270 5 C s 188 -3.269297 7 C s
11 -2.150064 1 C px 103 2.138087 4 C py
Vector 118 Occ=0.000000D+00 E= 6.846079D-01
MO Center= -1.5D+00, 9.2D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.768764 6 C s 155 5.670354 6 C s
10 4.991028 1 C s 74 -4.520044 3 C py
101 -4.335054 4 C s 72 -3.857917 3 C s
132 3.833437 5 C py 102 -3.734132 4 C px
73 3.499641 3 C px 43 3.378824 2 O s
Vector 119 Occ=0.000000D+00 E= 6.884743D-01
MO Center= 3.6D-01, 1.0D-01, 2.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.979796 6 C s 274 7.980491 10 S s
126 -5.362675 5 C s 72 -4.813789 3 C s
160 -4.710468 6 C px 161 4.554019 6 C py
184 -4.574742 7 C s 132 3.726510 5 C py
101 -3.680512 4 C s 102 -3.108850 4 C px
Vector 120 Occ=0.000000D+00 E= 6.886974D-01
MO Center= -4.3D-02, -1.8D-01, 6.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.519024 6 C s 72 -7.562744 3 C s
68 -6.344717 3 C s 126 -6.038864 5 C s
97 5.921100 4 C s 217 4.407159 8 C s
132 3.800196 5 C py 14 3.323802 1 C s
101 -3.083846 4 C s 267 -2.590233 10 S s
Vector 121 Occ=0.000000D+00 E= 7.060124D-01
MO Center= -1.4D+00, 1.2D+00, -1.4D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -24.495592 8 C s 72 23.255045 3 C s
159 14.430888 6 C s 188 -13.291876 7 C s
10 12.117513 1 C s 74 -7.311436 3 C py
219 -7.267646 8 C py 68 -6.962722 3 C s
160 -6.618867 6 C px 130 -5.748884 5 C s
Vector 122 Occ=0.000000D+00 E= 7.092572D-01
MO Center= -2.2D+00, 1.3D+00, -7.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.186881 8 C s 72 16.900177 3 C s
10 9.935636 1 C s 159 9.490949 6 C s
188 -9.444960 7 C s 14 5.715103 1 C s
219 -5.619556 8 C py 74 -5.483378 3 C py
130 -5.264140 5 C s 311 -4.494727 12 H s
Vector 123 Occ=0.000000D+00 E= 7.172089D-01
MO Center= -5.0D-01, 2.9D-01, -2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.793575 3 C s 217 -12.190601 8 C s
130 -7.918661 5 C s 188 -7.631150 7 C s
126 6.938925 5 C s 101 6.578386 4 C s
219 -6.321453 8 C py 97 -6.166726 4 C s
68 -4.810383 3 C s 161 -4.514449 6 C py
Vector 124 Occ=0.000000D+00 E= 7.282145D-01
MO Center= -3.0D-01, -3.3D-01, -3.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.489543 8 C s 72 16.831457 3 C s
159 12.071317 6 C s 188 -8.740969 7 C s
74 -7.276669 3 C py 126 5.421286 5 C s
219 -5.119841 8 C py 10 -4.273503 1 C s
160 -3.758883 6 C px 130 -3.663901 5 C s
Vector 125 Occ=0.000000D+00 E= 7.326295D-01
MO Center= -5.4D-01, 7.4D-01, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.583690 8 C s 184 -3.942555 7 C s
159 -3.840973 6 C s 128 3.790910 5 C py
132 -3.708465 5 C py 131 3.341168 5 C px
101 3.120235 4 C s 12 -3.074103 1 C py
97 -3.076867 4 C s 301 3.066197 11 H s
Vector 126 Occ=0.000000D+00 E= 7.422300D-01
MO Center= 5.0D-01, 2.1D-01, 2.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -4.756177 10 S s 10 4.522625 1 C s
14 4.407857 1 C s 217 3.191747 8 C s
161 -3.039710 6 C py 162 2.408776 6 C pz
160 2.293152 6 C px 133 -1.904277 5 C pz
104 1.804572 4 C pz 188 1.707399 7 C s
Vector 127 Occ=0.000000D+00 E= 7.457805D-01
MO Center= -5.9D-01, 9.7D-01, -4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.388919 6 C s 217 -18.707489 8 C s
102 -11.884800 4 C px 161 11.877727 6 C py
101 -11.145243 4 C s 74 -10.962094 3 C py
103 10.347199 4 C py 274 9.874017 10 S s
132 9.795345 5 C py 14 -9.412310 1 C s
Vector 128 Occ=0.000000D+00 E= 7.508403D-01
MO Center= -6.3D-02, 2.8D-01, -8.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.076122 6 C s 101 -16.997604 4 C s
132 16.957292 5 C py 72 -16.297054 3 C s
102 -15.989292 4 C px 74 -11.729712 3 C py
130 11.709376 5 C s 104 -10.650228 4 C pz
68 -9.692242 3 C s 14 8.847849 1 C s
Vector 129 Occ=0.000000D+00 E= 7.748730D-01
MO Center= -3.1D-01, 1.6D+00, -9.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.287764 8 C s 159 -14.773800 6 C s
14 -14.505645 1 C s 74 14.284740 3 C py
10 -10.840447 1 C s 103 -10.467396 4 C py
72 -7.808292 3 C s 188 7.834471 7 C s
160 7.047529 6 C px 68 6.696873 3 C s
Vector 130 Occ=0.000000D+00 E= 7.768559D-01
MO Center= -2.4D-02, -9.9D-02, 9.4D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.215892 3 C s 217 -14.342637 8 C s
188 -8.209403 7 C s 160 -7.377322 6 C px
14 -6.877604 1 C s 274 6.076199 10 S s
159 6.042570 6 C s 73 -5.252193 3 C px
126 -5.182273 5 C s 162 -5.011302 6 C pz
Vector 131 Occ=0.000000D+00 E= 7.873042D-01
MO Center= -3.4D-01, 2.7D-01, -2.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.150454 5 C s 155 -8.620374 6 C s
217 -8.267863 8 C s 274 7.546605 10 S s
72 6.768278 3 C s 160 -6.716445 6 C px
188 -5.327879 7 C s 103 5.208384 4 C py
161 4.307204 6 C py 162 -4.037617 6 C pz
Vector 132 Occ=0.000000D+00 E= 8.015859D-01
MO Center= 6.7D-01, -7.7D-02, 5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.729900 3 C s 217 -20.337676 8 C s
188 -12.794897 7 C s 131 11.489773 5 C px
219 -9.797172 8 C py 160 -8.376571 6 C px
159 8.070748 6 C s 133 7.391765 5 C pz
342 -6.775141 15 H s 190 6.516239 7 C py
Vector 133 Occ=0.000000D+00 E= 8.050971D-01
MO Center= -6.8D-01, 1.9D-01, -4.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.322140 8 C s 159 -19.097128 6 C s
72 -13.591003 3 C s 213 12.195142 8 C s
74 11.979415 3 C py 188 11.967868 7 C s
14 -11.266217 1 C s 10 -9.376773 1 C s
184 -8.984268 7 C s 274 -8.334299 10 S s
Vector 134 Occ=0.000000D+00 E= 8.107107D-01
MO Center= 4.7D-01, 1.0D-01, 2.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 12.907227 10 S s 161 11.622385 6 C py
213 8.935315 8 C s 160 -8.709067 6 C px
97 8.235612 4 C s 155 -6.751811 6 C s
68 -6.576385 3 C s 103 6.150547 4 C py
73 -5.682559 3 C px 14 -5.469234 1 C s
Vector 135 Occ=0.000000D+00 E= 8.208109D-01
MO Center= -5.2D-02, 2.8D-01, 2.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.769903 4 C s 68 -7.526467 3 C s
155 -6.384404 6 C s 213 6.183396 8 C s
274 4.555373 10 S s 190 3.931709 7 C py
73 -3.834790 3 C px 128 -3.797780 5 C py
72 -3.700829 3 C s 101 -3.529785 4 C s
Vector 136 Occ=0.000000D+00 E= 8.236297D-01
MO Center= 1.5D-01, 6.6D-02, -3.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.584011 4 C s 68 -6.144357 3 C s
126 6.173183 5 C s 190 5.139399 7 C py
213 3.919284 8 C s 267 -3.633927 10 S s
157 -3.368370 6 C py 155 -3.072673 6 C s
217 3.034948 8 C s 351 2.881865 16 H s
Vector 137 Occ=0.000000D+00 E= 8.375994D-01
MO Center= 1.6D-01, -7.9D-02, 7.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.254639 8 C s 274 9.301571 10 S s
161 8.212753 6 C py 72 -7.610217 3 C s
101 -7.509973 4 C s 126 -7.117596 5 C s
160 -5.094644 6 C px 159 5.000959 6 C s
130 4.969110 5 C s 102 -3.999368 4 C px
Vector 138 Occ=0.000000D+00 E= 8.399441D-01
MO Center= 6.9D-01, -6.5D-02, 4.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 10.091484 10 S s 161 8.563940 6 C py
213 7.101325 8 C s 159 7.000896 6 C s
217 -6.977496 8 C s 101 -5.358237 4 C s
160 -5.212728 6 C px 162 -4.959815 6 C pz
103 3.820815 4 C py 190 -3.651995 7 C py
Vector 139 Occ=0.000000D+00 E= 8.517665D-01
MO Center= 1.9D-01, 2.8D-01, 3.6D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.561870 3 C s 217 -25.034183 8 C s
188 -14.041593 7 C s 159 13.858653 6 C s
274 12.163690 10 S s 160 -11.996685 6 C px
68 11.623955 3 C s 74 -10.686021 3 C py
155 8.797797 6 C s 161 8.686669 6 C py
Vector 140 Occ=0.000000D+00 E= 8.696636D-01
MO Center= 1.2D+00, -1.2D+00, 7.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.159322 3 C s 184 10.855989 7 C s
217 -10.266861 8 C s 155 -9.162367 6 C s
159 8.245579 6 C s 274 -7.604720 10 S s
213 -6.510196 8 C s 126 5.826786 5 C s
74 -5.331198 3 C py 188 -4.623371 7 C s
Vector 141 Occ=0.000000D+00 E= 8.732419D-01
MO Center= 2.1D-01, -6.2D-01, 2.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.782691 6 C s 213 5.432146 8 C s
217 -5.102850 8 C s 101 -5.008909 4 C s
102 -4.742941 4 C px 10 -4.649024 1 C s
97 -4.527862 4 C s 267 -4.325102 10 S s
74 -4.153107 3 C py 132 3.913228 5 C py
Vector 142 Occ=0.000000D+00 E= 8.871164D-01
MO Center= -6.8D-02, 5.2D-01, -1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.238340 6 C s 217 -4.315330 8 C s
74 -4.037168 3 C py 10 -3.345766 1 C s
103 2.668614 4 C py 43 2.343316 2 O s
102 -2.209258 4 C px 97 1.804597 4 C s
161 1.654747 6 C py 188 -1.619819 7 C s
Vector 143 Occ=0.000000D+00 E= 9.069997D-01
MO Center= -1.3D+00, 1.5D+00, -7.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -18.359787 6 C s 10 17.955526 1 C s
43 -10.840356 2 O s 102 10.048018 4 C px
74 9.276123 3 C py 132 -8.535522 5 C py
101 8.463911 4 C s 72 6.704087 3 C s
130 -6.721332 5 C s 104 6.588634 4 C pz
Vector 144 Occ=0.000000D+00 E= 9.092070D-01
MO Center= 1.7D-01, 4.2D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.961784 3 C s 155 -9.070778 6 C s
102 4.684512 4 C px 159 -4.559103 6 C s
97 -4.445147 4 C s 132 -4.423883 5 C py
215 -4.079723 8 C py 128 -3.759742 5 C py
10 3.718844 1 C s 131 -3.559109 5 C px
Vector 145 Occ=0.000000D+00 E= 9.383451D-01
MO Center= 6.4D-01, -4.4D-01, 5.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.616854 8 C s 72 6.486617 3 C s
68 6.295894 3 C s 10 5.896718 1 C s
217 -5.192398 8 C s 43 -5.013909 2 O s
98 4.712423 4 C px 128 -4.113428 5 C py
70 3.409848 3 C py 215 3.409775 8 C py
Vector 146 Occ=0.000000D+00 E= 9.423504D-01
MO Center= 4.0D-01, -2.1D-01, 4.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.640552 6 C s 217 -7.395292 8 C s
68 5.167439 3 C s 213 -4.388348 8 C s
98 4.272019 4 C px 10 4.229171 1 C s
72 3.977635 3 C s 126 -3.878300 5 C s
184 3.608188 7 C s 188 -3.272394 7 C s
Vector 147 Occ=0.000000D+00 E= 9.526955D-01
MO Center= 4.9D-01, 8.9D-02, 4.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.862650 8 C s 126 -9.646020 5 C s
184 -9.229028 7 C s 97 8.762399 4 C s
72 -6.347867 3 C s 155 6.265416 6 C s
68 -5.215958 3 C s 10 4.704242 1 C s
217 4.625678 8 C s 130 4.021618 5 C s
Vector 148 Occ=0.000000D+00 E= 9.738116D-01
MO Center= 5.4D-01, -1.2D+00, 8.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.195943 6 C s 217 -14.175001 8 C s
72 9.826237 3 C s 188 -6.629584 7 C s
74 -5.793203 3 C py 68 5.324461 3 C s
43 -4.717820 2 O s 155 -4.667534 6 C s
10 4.406687 1 C s 185 3.311534 7 C px
Vector 149 Occ=0.000000D+00 E= 9.857489D-01
MO Center= 2.5D-01, -4.8D-01, 3.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.230102 8 C s 159 -4.216706 6 C s
72 -4.064079 3 C s 213 3.920717 8 C s
188 3.419267 7 C s 246 -3.206596 9 O s
155 2.916664 6 C s 184 -2.921223 7 C s
74 2.328084 3 C py 216 -2.251663 8 C pz
Vector 150 Occ=0.000000D+00 E= 9.942967D-01
MO Center= -2.5D-01, -6.9D-02, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.350070 3 C s 213 6.895893 8 C s
184 -5.538282 7 C s 217 -3.888079 8 C s
215 -3.658280 8 C py 68 3.307255 3 C s
159 3.246091 6 C s 155 3.152678 6 C s
214 2.773577 8 C px 10 2.586715 1 C s
Vector 151 Occ=0.000000D+00 E= 1.007697D+00
MO Center= -1.9D+00, 1.2D+00, -1.1D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.413087 3 C s 217 -3.648243 8 C s
213 3.584034 8 C s 10 3.548805 1 C s
101 3.548820 4 C s 68 2.944569 3 C s
43 -2.582310 2 O s 188 -2.254886 7 C s
274 -2.265196 10 S s 130 -2.062217 5 C s
Vector 152 Occ=0.000000D+00 E= 1.021825D+00
MO Center= -1.2D-01, 1.4D-01, -1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.255021 3 C s 68 13.716548 3 C s
159 13.322874 6 C s 217 -12.120495 8 C s
97 -7.855905 4 C s 43 -6.715347 2 O s
10 6.428535 1 C s 213 6.354590 8 C s
188 -6.172932 7 C s 74 -5.349051 3 C py
Vector 153 Occ=0.000000D+00 E= 1.029273D+00
MO Center= -1.8D-01, 1.9D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.634016 3 C s 217 -9.375356 8 C s
10 7.684783 1 C s 101 6.714720 4 C s
188 -6.008504 7 C s 43 -5.411707 2 O s
184 -5.390345 7 C s 130 -4.347108 5 C s
160 -3.939361 6 C px 132 -3.875950 5 C py
Vector 154 Occ=0.000000D+00 E= 1.045282D+00
MO Center= 2.2D-02, 3.5D-01, 3.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -7.981713 3 C py 68 -7.878298 3 C s
97 7.839186 4 C s 43 7.432135 2 O s
155 6.180512 6 C s 213 -6.028198 8 C s
159 -5.940195 6 C s 98 -4.099867 4 C px
184 -4.119319 7 C s 161 -3.960043 6 C py
Vector 155 Occ=0.000000D+00 E= 1.068841D+00
MO Center= 5.7D-01, -1.9D-01, 4.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.589510 3 C s 184 -15.523007 7 C s
217 -14.318865 8 C s 126 11.546266 5 C s
159 10.366469 6 C s 156 -8.481554 6 C px
188 -8.306632 7 C s 157 -7.437111 6 C py
68 7.112591 3 C s 128 -6.292603 5 C py
Vector 156 Occ=0.000000D+00 E= 1.085451D+00
MO Center= -1.5D-01, 4.3D-01, -2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.567670 3 C s 217 -12.801090 8 C s
70 -9.002774 3 C py 97 8.714168 4 C s
188 -8.528248 7 C s 215 -7.976577 8 C py
101 7.884861 4 C s 130 -7.499256 5 C s
213 -7.211002 8 C s 69 -6.227142 3 C px
Vector 157 Occ=0.000000D+00 E= 1.089718D+00
MO Center= -3.2D-01, 3.1D-01, -2.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.919660 3 C s 217 -15.797060 8 C s
101 12.324946 4 C s 130 -11.251207 5 C s
188 -11.257994 7 C s 97 9.459182 4 C s
126 -9.273133 5 C s 132 -8.154623 5 C py
69 -7.951812 3 C px 43 -7.810463 2 O s
Vector 158 Occ=0.000000D+00 E= 1.106495D+00
MO Center= 1.4D-01, -4.5D-02, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.548791 4 C s 215 -6.155992 8 C py
186 5.808687 7 C py 214 -4.856586 8 C px
246 -4.849165 9 O s 10 -4.197015 1 C s
99 -4.018567 4 C py 127 3.839882 5 C px
126 -3.732974 5 C s 98 -3.527746 4 C px
Vector 159 Occ=0.000000D+00 E= 1.140229D+00
MO Center= -7.4D-01, 1.9D-01, -3.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 9.932686 8 C py 213 9.683825 8 C s
70 9.548281 3 C py 97 -7.065896 4 C s
185 -5.928193 7 C px 10 5.203633 1 C s
43 -5.133896 2 O s 157 -4.868351 6 C py
69 4.509304 3 C px 68 -3.914415 3 C s
Vector 160 Occ=0.000000D+00 E= 1.152927D+00
MO Center= -8.6D-01, 7.4D-01, -4.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.833578 3 C s 217 -4.060388 8 C s
214 3.252541 8 C px 246 2.545967 9 O s
188 -2.240100 7 C s 71 -2.117638 3 C pz
68 -2.090306 3 C s 97 1.985406 4 C s
69 -1.809022 3 C px 98 -1.761431 4 C px
Vector 161 Occ=0.000000D+00 E= 1.163647D+00
MO Center= 3.5D-01, 4.4D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.164142 5 C s 274 5.007844 10 S s
217 -4.129013 8 C s 184 -3.616199 7 C s
160 -3.547317 6 C px 97 -3.165760 4 C s
161 2.998390 6 C py 155 -2.815400 6 C s
157 -2.739105 6 C py 99 2.484673 4 C py
Vector 162 Occ=0.000000D+00 E= 1.171826D+00
MO Center= -1.2D+00, 8.4D-01, -6.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.314058 7 C s 214 -7.841608 8 C px
68 7.533305 3 C s 97 -6.965333 4 C s
217 5.773339 8 C s 72 -5.662905 3 C s
246 -5.466555 9 O s 216 -5.352926 8 C pz
70 -5.169356 3 C py 213 -4.933801 8 C s
Vector 163 Occ=0.000000D+00 E= 1.182293D+00
MO Center= -4.3D-01, 1.2D+00, -1.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.589810 5 C s 99 4.032394 4 C py
97 -4.002679 4 C s 184 -3.949153 7 C s
274 3.581141 10 S s 217 -2.885913 8 C s
161 2.476437 6 C py 159 2.429175 6 C s
160 -2.265286 6 C px 10 -2.190710 1 C s
Vector 164 Occ=0.000000D+00 E= 1.190396D+00
MO Center= -5.0D-01, 7.6D-01, -1.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.825387 3 C s 97 -10.425420 4 C s
155 -8.823352 6 C s 126 6.517936 5 C s
99 6.230674 4 C py 213 -6.177472 8 C s
274 4.693833 10 S s 184 4.217305 7 C s
70 -4.168264 3 C py 161 3.999032 6 C py
Vector 165 Occ=0.000000D+00 E= 1.221696D+00
MO Center= -7.6D-01, 6.0D-01, -4.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.611377 3 C s 43 -2.719798 2 O s
97 -2.361380 4 C s 10 2.239515 1 C s
159 -2.099267 6 C s 217 1.886804 8 C s
213 -1.616044 8 C s 126 1.526743 5 C s
74 1.516412 3 C py 216 -1.408512 8 C pz
Vector 166 Occ=0.000000D+00 E= 1.236128D+00
MO Center= -1.4D+00, 1.4D+00, -7.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.327499 8 C s 68 6.552839 3 C s
159 -5.748007 6 C s 43 -5.246267 2 O s
74 5.177577 3 C py 188 4.743512 7 C s
72 -4.539410 3 C s 126 -4.340684 5 C s
160 3.874620 6 C px 157 3.658167 6 C py
Vector 167 Occ=0.000000D+00 E= 1.241436D+00
MO Center= -1.1D+00, 9.1D-01, -6.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.453075 8 C s 159 -3.287641 6 C s
68 3.135402 3 C s 184 2.670768 7 C s
72 -2.495039 3 C s 188 2.504069 7 C s
160 2.386946 6 C px 274 -2.325955 10 S s
126 2.101654 5 C s 161 -1.941944 6 C py
Vector 168 Occ=0.000000D+00 E= 1.259727D+00
MO Center= -2.1D-01, 7.7D-01, -6.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.845231 3 C s 97 -16.689688 4 C s
213 -15.040294 8 C s 155 -14.817778 6 C s
184 13.812559 7 C s 126 11.543432 5 C s
127 -7.296307 5 C px 156 6.970870 6 C px
186 6.205997 7 C py 99 5.949801 4 C py
Vector 169 Occ=0.000000D+00 E= 1.267464D+00
MO Center= -8.9D-01, 1.0D+00, -5.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.815368 5 C s 159 -11.584590 6 C s
184 11.379843 7 C s 155 -10.053615 6 C s
68 9.765901 3 C s 97 -9.003326 4 C s
217 8.552643 8 C s 157 -6.812437 6 C py
186 6.666421 7 C py 102 5.757208 4 C px
Vector 170 Occ=0.000000D+00 E= 1.282041D+00
MO Center= -1.9D+00, 9.6D-01, -1.1D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -7.294216 8 C s 184 7.172203 7 C s
72 6.282591 3 C s 246 3.319103 9 O s
155 -3.115839 6 C s 274 -3.022774 10 S s
161 -2.958710 6 C py 186 2.968220 7 C py
126 2.838241 5 C s 69 -2.815045 3 C px
Vector 171 Occ=0.000000D+00 E= 1.304398D+00
MO Center= -4.8D-01, -9.4D-02, -2.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 20.838051 7 C s 126 18.081413 5 C s
155 -15.858535 6 C s 97 -14.108438 4 C s
68 9.171924 3 C s 213 -9.048224 8 C s
186 7.708483 7 C py 99 7.105431 4 C py
214 -6.794985 8 C px 39 6.749047 2 O s
Vector 172 Occ=0.000000D+00 E= 1.308060D+00
MO Center= -6.6D-01, 2.3D-01, -2.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 32.448234 8 C s 155 28.201791 6 C s
97 26.110333 4 C s 126 -26.181780 5 C s
184 -25.061194 7 C s 68 -24.667192 3 C s
186 -12.256626 7 C py 70 11.431919 3 C py
99 -11.126925 4 C py 214 10.594996 8 C px
Vector 173 Occ=0.000000D+00 E= 1.321295D+00
MO Center= -5.1D-01, 4.5D-01, -4.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.287802 8 C s 126 5.862757 5 C s
68 3.316419 3 C s 214 -2.795898 8 C px
155 -2.629110 6 C s 128 -2.495114 5 C py
246 -2.433889 9 O s 157 -2.401882 6 C py
187 -2.010903 7 C pz 10 1.984599 1 C s
Vector 174 Occ=0.000000D+00 E= 1.331862D+00
MO Center= 1.1D-04, 1.3D-01, 5.8D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.737134 4 C s 184 -16.217778 7 C s
155 9.957569 6 C s 213 6.949076 8 C s
99 -6.102877 4 C py 156 -5.437951 6 C px
68 -5.372438 3 C s 186 -4.999617 7 C py
159 4.331217 6 C s 126 -4.183537 5 C s
Vector 175 Occ=0.000000D+00 E= 1.354346D+00
MO Center= -1.0D+00, 2.4D-01, -5.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -16.713761 5 C s 72 15.364565 3 C s
217 -12.829442 8 C s 213 10.991009 8 C s
155 10.771323 6 C s 97 8.377395 4 C s
188 -8.243935 7 C s 99 -6.132194 4 C py
127 6.076917 5 C px 68 -5.909111 3 C s
Vector 176 Occ=0.000000D+00 E= 1.369046D+00
MO Center= -6.6D-01, 5.0D-01, -4.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.809421 6 C s 213 2.629170 8 C s
184 -2.587606 7 C s 10 -1.674277 1 C s
98 1.677455 4 C px 155 1.641462 6 C s
101 -1.626220 4 C s 156 -1.578340 6 C px
68 -1.537881 3 C s 97 1.452465 4 C s
Vector 177 Occ=0.000000D+00 E= 1.373332D+00
MO Center= -1.3D+00, 2.3D-01, -9.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.674124 5 C s 217 4.731030 8 C s
72 -4.545537 3 C s 213 -4.513629 8 C s
159 -4.258986 6 C s 155 -3.977453 6 C s
218 2.609114 8 C px 98 -2.576816 4 C px
188 2.427916 7 C s 127 -2.343946 5 C px
Vector 178 Occ=0.000000D+00 E= 1.379367D+00
MO Center= -1.5D-01, -3.0D-02, 1.2D-04, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.335869 4 C s 126 -9.792680 5 C s
184 -7.937673 7 C s 213 7.721050 8 C s
155 -5.517516 6 C s 214 4.793745 8 C px
10 -4.743504 1 C s 99 -4.092703 4 C py
242 3.820127 9 O s 216 3.403920 8 C pz
Vector 179 Occ=0.000000D+00 E= 1.381972D+00
MO Center= -4.0D-01, 5.3D-02, -2.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.664446 6 C s 97 -7.471482 4 C s
185 -6.787149 7 C px 184 6.086678 7 C s
10 -5.823717 1 C s 215 5.525025 8 C py
43 5.126775 2 O s 68 -5.092941 3 C s
159 4.560395 6 C s 69 4.380363 3 C px
Vector 180 Occ=0.000000D+00 E= 1.404629D+00
MO Center= -4.9D-01, 4.7D-01, -2.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.151733 1 C s 72 6.934979 3 C s
242 -4.364194 9 O s 217 -3.593350 8 C s
130 -3.266092 5 C s 215 -3.068500 8 C py
101 3.052609 4 C s 43 -3.013892 2 O s
185 2.808021 7 C px 188 -2.656731 7 C s
Vector 181 Occ=0.000000D+00 E= 1.413697D+00
MO Center= -4.2D-01, 4.6D-01, -1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.761643 4 C s 10 -6.690192 1 C s
14 -6.066798 1 C s 72 5.435458 3 C s
98 -5.102194 4 C px 242 5.053894 9 O s
126 4.800933 5 C s 215 4.770862 8 C py
68 -4.254828 3 C s 159 -4.134246 6 C s
Vector 182 Occ=0.000000D+00 E= 1.423826D+00
MO Center= -4.8D-01, 5.0D-01, -1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.277543 3 C s 155 -13.032614 6 C s
159 9.514699 6 C s 217 -8.362898 8 C s
97 -7.346096 4 C s 184 7.372958 7 C s
69 6.745340 3 C px 72 6.500175 3 C s
98 4.696069 4 C px 14 -4.498483 1 C s
Vector 183 Occ=0.000000D+00 E= 1.448115D+00
MO Center= -6.9D-01, 7.2D-01, -3.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.037014 3 C s 213 -9.346267 8 C s
184 7.872709 7 C s 217 6.151488 8 C s
155 -5.056190 6 C s 274 -4.308006 10 S s
72 -3.943762 3 C s 188 3.932557 7 C s
186 3.800865 7 C py 214 -3.712143 8 C px
Vector 184 Occ=0.000000D+00 E= 1.460440D+00
MO Center= -5.2D-01, 3.1D-01, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.243308 3 C s 98 6.019726 4 C px
10 5.259107 1 C s 128 -4.875935 5 C py
39 -4.398055 2 O s 100 3.910822 4 C pz
126 -3.866705 5 C s 14 3.599137 1 C s
43 -3.344857 2 O s 155 -3.358712 6 C s
Vector 185 Occ=0.000000D+00 E= 1.465076D+00
MO Center= 5.7D-01, -5.7D-01, 6.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.844295 5 C s 184 8.768838 7 C s
155 -6.716464 6 C s 274 -5.217366 10 S s
72 4.778546 3 C s 98 -3.996683 4 C px
161 -3.555593 6 C py 101 3.422171 4 C s
186 3.220940 7 C py 127 -3.067146 5 C px
Vector 186 Occ=0.000000D+00 E= 1.473726D+00
MO Center= 4.2D-01, 4.7D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.181295 6 C s 184 -9.155879 7 C s
217 9.023650 8 C s 72 -8.625646 3 C s
97 7.103454 4 C s 213 -6.980922 8 C s
10 -6.914835 1 C s 159 -6.075025 6 C s
98 -5.927574 4 C px 128 5.150537 5 C py
Vector 187 Occ=0.000000D+00 E= 1.481168D+00
MO Center= -9.0D-01, 8.3D-01, -4.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.513644 3 C s 126 19.472243 5 C s
97 -15.388231 4 C s 155 -14.313535 6 C s
184 12.793321 7 C s 213 -10.691142 8 C s
214 -9.601918 8 C px 242 -9.583362 9 O s
70 -8.681011 3 C py 215 -8.176984 8 C py
Vector 188 Occ=0.000000D+00 E= 1.492715D+00
MO Center= -8.1D-01, 5.5D-01, -5.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.578472 4 C s 217 7.560989 8 C s
72 -6.665962 3 C s 213 -6.369675 8 C s
39 5.764268 2 O s 68 -5.677928 3 C s
70 -5.446354 3 C py 184 4.983767 7 C s
188 4.894361 7 C s 155 -3.601446 6 C s
Vector 189 Occ=0.000000D+00 E= 1.501128D+00
MO Center= -5.4D-01, 3.1D-01, -3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.119790 6 C s 184 -14.714527 7 C s
68 -12.063644 3 C s 126 -10.943906 5 C s
213 8.895687 8 C s 70 8.815174 3 C py
214 7.664292 8 C px 186 -6.402389 7 C py
242 5.597626 9 O s 216 5.386972 8 C pz
Vector 190 Occ=0.000000D+00 E= 1.510320D+00
MO Center= 5.7D-01, -4.0D-01, 3.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.574339 7 C s 155 -9.370845 6 C s
68 9.294762 3 C s 126 6.511535 5 C s
97 -6.083608 4 C s 274 5.831177 10 S s
156 4.882862 6 C px 185 4.045882 7 C px
72 -3.620875 3 C s 161 3.405690 6 C py
Vector 191 Occ=0.000000D+00 E= 1.518838D+00
MO Center= -1.8D-01, 1.7D-01, 7.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.743786 4 C s 126 -7.302009 5 C s
213 -7.091811 8 C s 72 -6.281826 3 C s
155 4.839860 6 C s 217 4.731344 8 C s
99 -4.022889 4 C py 127 3.913386 5 C px
185 -3.372643 7 C px 128 -3.026953 5 C py
Vector 192 Occ=0.000000D+00 E= 1.531436D+00
MO Center= -3.3D-01, 1.1D+00, -1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.309756 7 C s 155 -10.753223 6 C s
72 -9.793218 3 C s 97 7.972011 4 C s
101 -7.117738 4 C s 132 6.318545 5 C py
130 5.587447 5 C s 14 -5.495016 1 C s
213 -5.159064 8 C s 159 4.961095 6 C s
Vector 193 Occ=0.000000D+00 E= 1.533751D+00
MO Center= -2.6D-02, 5.3D-01, -7.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.338090 4 C s 213 -11.603162 8 C s
126 -8.591292 5 C s 155 6.566898 6 C s
99 -6.028819 4 C py 127 5.863579 5 C px
128 -4.920709 5 C py 39 -3.899444 2 O s
156 -3.888180 6 C px 129 3.517928 5 C pz
Vector 194 Occ=0.000000D+00 E= 1.558410D+00
MO Center= 2.4D-01, 6.5D-01, 1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -16.774796 6 C s 126 16.651522 5 C s
217 -13.081433 8 C s 72 11.151495 3 C s
159 10.477145 6 C s 68 -9.215002 3 C s
74 -7.073804 3 C py 188 -6.619939 7 C s
157 -6.381376 6 C py 128 -4.968033 5 C py
Vector 195 Occ=0.000000D+00 E= 1.576138D+00
MO Center= -7.4D-01, 1.6D-01, -3.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.264618 3 C s 97 -15.844216 4 C s
72 -11.231694 3 C s 126 11.277704 5 C s
217 10.801550 8 C s 157 -9.413100 6 C py
214 -8.731947 8 C px 69 8.014057 3 C px
128 -7.451264 5 C py 213 -7.147764 8 C s
Vector 196 Occ=0.000000D+00 E= 1.581548D+00
MO Center= -2.2D+00, 1.4D+00, -1.3D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.334646 3 C s 217 7.150543 8 C s
97 -6.800427 4 C s 159 -6.450691 6 C s
72 -4.957905 3 C s 188 3.697817 7 C s
320 -3.605576 13 H s 126 3.466491 5 C s
74 3.368283 3 C py 13 -3.104606 1 C pz
Vector 197 Occ=0.000000D+00 E= 1.599296D+00
MO Center= -1.6D+00, 1.4D+00, -8.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.229368 6 C s 217 -8.816752 8 C s
74 -6.967099 3 C py 126 6.546435 5 C s
97 -6.001791 4 C s 102 -5.753604 4 C px
128 -5.434508 5 C py 98 5.375753 4 C px
132 5.134149 5 C py 101 -5.107965 4 C s
Vector 198 Occ=0.000000D+00 E= 1.605424D+00
MO Center= 7.7D-02, 6.0D-01, 6.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.550339 3 C s 126 -8.601426 5 C s
217 6.484797 8 C s 159 -5.538568 6 C s
14 -5.251279 1 C s 215 -4.585476 8 C py
184 -4.499883 7 C s 155 4.361549 6 C s
131 -4.064676 5 C px 214 3.959234 8 C px
Vector 199 Occ=0.000000D+00 E= 1.621257D+00
MO Center= -6.4D-01, 9.9D-01, -3.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 15.440130 3 C py 213 11.604545 8 C s
39 -10.788367 2 O s 215 8.904440 8 C py
72 -8.045008 3 C s 217 7.881919 8 C s
98 7.547108 4 C px 128 -6.816453 5 C py
10 6.459547 1 C s 43 -6.426761 2 O s
Vector 200 Occ=0.000000D+00 E= 1.640485D+00
MO Center= -7.2D-01, 5.6D-01, -4.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.709345 1 C s 126 -10.964991 5 C s
155 8.807148 6 C s 242 -7.280601 9 O s
214 -6.497116 8 C px 69 6.111892 3 C px
39 6.052609 2 O s 184 -5.655724 7 C s
216 -4.391815 8 C pz 71 4.269020 3 C pz
Vector 201 Occ=0.000000D+00 E= 1.652094D+00
MO Center= -6.5D-01, 7.2D-01, -3.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.124673 1 C s 184 -12.531979 7 C s
159 -11.208843 6 C s 213 7.568843 8 C s
43 -7.041130 2 O s 217 6.336037 8 C s
242 5.965550 9 O s 214 5.744785 8 C px
101 5.704293 4 C s 103 -5.668153 4 C py
Vector 202 Occ=0.000000D+00 E= 1.665939D+00
MO Center= 4.4D-01, 8.5D-02, 4.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.726632 6 C s 102 -3.690042 4 C px
132 3.291709 5 C py 214 3.205520 8 C px
213 3.135125 8 C s 101 -2.745162 4 C s
186 -2.588345 7 C py 74 -2.484671 3 C py
267 -2.478922 10 S s 162 2.250386 6 C pz
Vector 203 Occ=0.000000D+00 E= 1.685005D+00
MO Center= -5.8D-02, -2.2D-01, -1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.157887 1 C s 184 12.439344 7 C s
213 -9.757074 8 C s 159 8.620346 6 C s
14 7.070070 1 C s 267 -7.095225 10 S s
68 5.973039 3 C s 74 -4.719085 3 C py
72 -4.668560 3 C s 160 4.569318 6 C px
Vector 204 Occ=0.000000D+00 E= 1.690983D+00
MO Center= 1.9D-03, -5.1D-01, -9.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.753296 8 C s 155 17.606431 6 C s
184 -16.235006 7 C s 68 -10.819621 3 C s
97 8.293365 4 C s 217 7.922461 8 C s
267 -7.386284 10 S s 126 -7.232486 5 C s
159 -6.446740 6 C s 161 -5.690208 6 C py
Vector 205 Occ=0.000000D+00 E= 1.700575D+00
MO Center= -5.2D-01, 3.1D-01, -2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.075351 3 C s 184 7.016798 7 C s
97 -6.880010 4 C s 126 6.674022 5 C s
155 -6.258871 6 C s 213 -4.808298 8 C s
72 4.192973 3 C s 10 4.160151 1 C s
43 -3.453024 2 O s 157 -2.846679 6 C py
Vector 206 Occ=0.000000D+00 E= 1.713815D+00
MO Center= -1.3D-01, 1.2D-01, -9.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.817897 4 C s 213 23.744636 8 C s
184 -15.411627 7 C s 126 -15.266990 5 C s
68 -13.065250 3 C s 155 12.521754 6 C s
10 10.582586 1 C s 274 9.593632 10 S s
161 9.321238 6 C py 214 9.228853 8 C px
Vector 207 Occ=0.000000D+00 E= 1.726744D+00
MO Center= -2.3D-01, 7.9D-01, -1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.940141 7 C s 10 10.377623 1 C s
68 -5.572302 3 C s 159 -5.561277 6 C s
6 -4.872535 1 C s 126 -4.727911 5 C s
155 -4.384719 6 C s 215 4.215068 8 C py
213 -3.907764 8 C s 43 -3.507596 2 O s
Vector 208 Occ=0.000000D+00 E= 1.732908D+00
MO Center= -7.7D-01, 1.0D+00, -4.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 27.727144 3 C s 213 -21.926885 8 C s
97 -21.425273 4 C s 184 19.707709 7 C s
126 18.342786 5 C s 10 15.196771 1 C s
155 -14.755818 6 C s 72 13.128966 3 C s
217 -11.277551 8 C s 69 8.809832 3 C px
Vector 209 Occ=0.000000D+00 E= 1.790473D+00
MO Center= 2.9D-02, 4.9D-03, 2.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.270593 7 C s 217 -12.541692 8 C s
155 -12.150590 6 C s 97 -11.361429 4 C s
72 10.990947 3 C s 126 10.449080 5 C s
213 -9.820597 8 C s 159 9.261996 6 C s
68 9.137734 3 C s 215 6.252597 8 C py
Vector 210 Occ=0.000000D+00 E= 1.799027D+00
MO Center= -1.9D+00, 1.6D+00, -1.1D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.435641 1 C s 6 -11.014907 1 C s
97 -10.427552 4 C s 27 -7.382064 1 C dyy
69 6.695406 3 C px 43 -6.511020 2 O s
29 -6.302691 1 C dzz 68 5.637623 3 C s
24 -5.342913 1 C dxx 98 5.287038 4 C px
Vector 211 Occ=0.000000D+00 E= 1.843953D+00
MO Center= -1.1D+00, 5.8D-01, -6.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.652586 3 C s 213 -15.166613 8 C s
70 -9.353355 3 C py 97 -9.051694 4 C s
72 8.922316 3 C s 155 -8.715169 6 C s
215 -8.682260 8 C py 126 8.272950 5 C s
184 8.045550 7 C s 242 -7.472704 9 O s
Vector 212 Occ=0.000000D+00 E= 1.859527D+00
MO Center= 7.5D-01, -4.3D-01, 4.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.422315 3 C s 126 3.944546 5 C s
213 -3.761944 8 C s 217 -3.704352 8 C s
186 3.482875 7 C py 190 3.239769 7 C py
350 3.016920 16 H s 131 2.891456 5 C px
351 2.823299 16 H s 188 -2.496855 7 C s
Vector 213 Occ=0.000000D+00 E= 1.902146D+00
MO Center= 1.3D+00, -1.2D+00, 7.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.169192 3 C s 217 -9.390706 8 C s
188 -5.416746 7 C s 160 -4.235693 6 C px
213 -3.958700 8 C s 159 3.516826 6 C s
219 -3.247858 8 C py 128 3.222308 5 C py
215 -3.192916 8 C py 74 -3.112188 3 C py
Vector 214 Occ=0.000000D+00 E= 1.941036D+00
MO Center= 5.9D-01, -1.3D+00, 3.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.095508 7 C s 155 -7.048619 6 C s
97 -5.984459 4 C s 68 5.318285 3 C s
213 -5.220788 8 C s 156 4.742996 6 C px
185 4.427310 7 C px 126 3.793641 5 C s
214 -3.734401 8 C px 242 -3.477911 9 O s
Vector 215 Occ=0.000000D+00 E= 1.964309D+00
MO Center= 5.1D-01, -9.9D-01, 2.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 3.320495 10 S s 97 -2.858519 4 C s
217 -2.669505 8 C s 159 2.404641 6 C s
160 -2.269273 6 C px 161 2.164324 6 C py
200 -1.996085 7 C dxz 68 1.796363 3 C s
281 -1.752897 10 S px 188 -1.511956 7 C s
Vector 216 Occ=0.000000D+00 E= 1.983635D+00
MO Center= -1.1D+00, 8.7D-02, -7.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.163389 10 S s 10 -1.770600 1 C s
97 -1.609024 4 C s 14 -1.527460 1 C s
231 -1.521497 8 C dyz 68 1.425619 3 C s
39 1.252117 2 O s 198 -1.252525 7 C dxx
70 -1.175013 3 C py 126 1.155349 5 C s
Vector 217 Occ=0.000000D+00 E= 2.038174D+00
MO Center= 9.7D-01, -8.2D-01, 6.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.194697 8 C s 184 -6.429411 7 C s
70 5.475083 3 C py 126 5.262986 5 C s
157 -5.119930 6 C py 215 4.618988 8 C py
217 4.464842 8 C s 72 -4.288008 3 C s
185 -4.214474 7 C px 128 -3.914341 5 C py
Vector 218 Occ=0.000000D+00 E= 2.068382D+00
MO Center= 3.7D-01, -1.6D-01, 2.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.830390 6 C s 274 -4.278191 10 S s
155 4.090943 6 C s 184 -3.952174 7 C s
217 -3.887279 8 C s 72 3.751399 3 C s
126 -3.412221 5 C s 157 3.015667 6 C py
340 2.659363 15 H s 97 2.613989 4 C s
Vector 219 Occ=0.000000D+00 E= 2.077162D+00
MO Center= -4.5D-03, 4.7D-02, -8.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.938167 7 C s 159 5.435150 6 C s
155 4.613692 6 C s 274 -3.960325 10 S s
68 -3.870308 3 C s 213 3.795704 8 C s
340 2.706704 15 H s 156 -2.627368 6 C px
186 -2.547607 7 C py 74 -2.390833 3 C py
Vector 220 Occ=0.000000D+00 E= 2.095543D+00
MO Center= 5.6D-01, 1.5D-01, 3.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.257235 6 C dxy 155 6.128792 6 C s
217 -5.317966 8 C s 184 -4.925803 7 C s
72 4.629393 3 C s 126 -3.956501 5 C s
173 3.953976 6 C dyz 141 3.829554 5 C dxy
159 3.828105 6 C s 340 -3.504261 15 H s
Vector 221 Occ=0.000000D+00 E= 2.126435D+00
MO Center= -2.4D-03, 2.3D-02, -2.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.038493 6 C dxy 213 -5.305003 8 C s
340 -4.797941 15 H s 70 -4.626856 3 C py
141 3.760666 5 C dxy 173 3.601519 6 C dyz
350 -3.616588 16 H s 199 3.456000 7 C dxy
217 -3.358142 8 C s 155 3.276388 6 C s
Vector 222 Occ=0.000000D+00 E= 2.140042D+00
MO Center= 7.6D-01, 9.6D-01, 5.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -12.357788 5 C s 97 11.403876 4 C s
68 -7.744448 3 C s 155 6.121338 6 C s
99 -5.487418 4 C py 143 -5.008279 5 C dyy
127 4.648670 5 C px 113 4.503768 4 C dxz
213 4.410135 8 C s 184 -3.949078 7 C s
Vector 223 Occ=0.000000D+00 E= 2.193747D+00
MO Center= -1.5D+00, 1.3D+00, -8.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.864026 4 C s 126 -1.737007 5 C s
26 -1.379745 1 C dxz 217 -1.253633 8 C s
68 -1.143536 3 C s 113 1.132863 4 C dxz
170 1.045632 6 C dxy 24 0.988980 1 C dxx
55 -0.932000 2 O dxz 29 -0.923941 1 C dzz
Vector 224 Occ=0.000000D+00 E= 2.252948D+00
MO Center= -6.5D-01, 3.5D-01, -4.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.014037 3 C s 97 8.981510 4 C s
184 -8.887448 7 C s 217 -8.695288 8 C s
126 -8.089783 5 C s 155 7.481906 6 C s
214 6.030618 8 C px 188 -5.680263 7 C s
70 5.141194 3 C py 43 -5.010961 2 O s
Vector 225 Occ=0.000000D+00 E= 2.299540D+00
MO Center= 1.6D+00, -1.2D+00, 8.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.246104 5 C s 340 -5.271779 15 H s
140 4.670278 5 C dxx 142 4.557614 5 C dxz
172 -4.104140 6 C dyy 114 -3.925038 4 C dyy
159 3.907859 6 C s 93 -3.504934 4 C s
169 -3.324378 6 C dxx 330 3.163646 14 H s
Vector 226 Occ=0.000000D+00 E= 2.353198D+00
MO Center= 8.8D-01, -6.1D-01, 4.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.103924 15 H s 114 3.570641 4 C dyy
140 -3.258438 5 C dxx 330 -3.167480 14 H s
142 -3.106802 5 C dxz 126 2.957223 5 C s
122 -2.876663 5 C s 39 -2.752102 2 O s
97 -2.504495 4 C s 10 2.218750 1 C s
Vector 227 Occ=0.000000D+00 E= 2.375391D+00
MO Center= 6.5D-01, -5.9D-01, 3.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.422435 3 C s 39 4.205269 2 O s
217 -3.751484 8 C s 201 -3.605856 7 C dyy
350 3.134004 16 H s 180 -3.092523 7 C s
227 2.678081 8 C dxx 188 -2.312291 7 C s
155 -2.162492 6 C s 229 2.106564 8 C dxz
Vector 228 Occ=0.000000D+00 E= 2.385797D+00
MO Center= -1.2D+00, 4.0D-01, -7.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.126058 3 C s 39 2.754774 2 O s
86 2.299563 3 C dyz 229 2.167129 8 C dxz
217 -2.031493 8 C s 232 1.656440 8 C dzz
330 -1.562588 14 H s 114 1.534808 4 C dyy
188 -1.475736 7 C s 231 1.446826 8 C dyz
Vector 229 Occ=0.000000D+00 E= 2.390518D+00
MO Center= 2.0D+00, -1.6D+00, 1.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.776736 6 C s 97 -2.455356 4 C s
10 -2.440971 1 C s 39 2.423275 2 O s
126 2.364511 5 C s 213 -2.180035 8 C s
128 2.052958 5 C py 155 2.044599 6 C s
72 -2.008686 3 C s 132 1.902668 5 C py
Vector 230 Occ=0.000000D+00 E= 2.398923D+00
MO Center= -1.4D-01, 5.2D-01, -9.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 6.445683 4 C dyy 330 -6.401572 14 H s
72 5.740579 3 C s 340 4.433795 15 H s
93 3.966266 4 C s 142 -3.442748 5 C dxz
140 -3.063963 5 C dxx 101 2.885903 4 C s
83 2.745901 3 C dxy 213 2.749473 8 C s
Vector 231 Occ=0.000000D+00 E= 2.466657D+00
MO Center= 2.1D+00, -1.9D+00, 1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.417740 7 C s 213 -5.624040 8 C s
156 4.431070 6 C px 159 -4.044829 6 C s
217 3.405575 8 C s 158 3.356116 6 C pz
70 -3.199689 3 C py 155 -2.926501 6 C s
128 2.885705 5 C py 72 -2.673699 3 C s
Vector 232 Occ=0.000000D+00 E= 2.511402D+00
MO Center= 2.1D+00, -1.9D+00, 1.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.920105 5 C s 184 -4.164068 7 C s
213 2.631840 8 C s 97 -2.582729 4 C s
157 -2.057846 6 C py 293 -1.627165 10 S dxx
122 -1.591820 5 C s 214 1.440623 8 C px
281 1.421135 10 S px 140 -1.389473 5 C dxx
Vector 233 Occ=0.000000D+00 E= 2.532614D+00
MO Center= -2.3D-01, 5.0D-01, -1.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.713399 2 O s 159 5.170600 6 C s
230 3.264734 8 C dyy 350 -3.180146 16 H s
85 -3.128737 3 C dyy 201 2.982894 7 C dyy
122 -2.844587 5 C s 93 2.784763 4 C s
103 2.751936 4 C py 83 -2.621847 3 C dxy
Vector 234 Occ=0.000000D+00 E= 2.583973D+00
MO Center= -6.2D-01, 2.7D-02, -3.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.560259 3 C dxy 39 4.482307 2 O s
159 3.427335 6 C s 86 2.933391 3 C dyz
157 -2.869130 6 C py 217 -2.855715 8 C s
229 2.823770 8 C dxz 230 -2.761745 8 C dyy
201 -2.698883 7 C dyy 200 2.588128 7 C dxz
Vector 235 Occ=0.000000D+00 E= 2.687840D+00
MO Center= -2.3D-01, 3.6D-01, -1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.992359 2 O s 70 -3.233373 3 C py
72 2.984245 3 C s 41 -2.899967 2 O py
155 2.842198 6 C s 64 -2.782837 3 C s
350 -2.744011 16 H s 242 -2.621124 9 O s
82 -2.477467 3 C dxx 84 -2.363606 3 C dxz
Vector 236 Occ=0.000000D+00 E= 2.727361D+00
MO Center= -1.0D+00, 6.6D-01, -6.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.299417 4 C s 155 5.302665 6 C s
126 -4.650580 5 C s 83 -4.397905 3 C dxy
330 4.286120 14 H s 184 -4.181085 7 C s
68 -3.830089 3 C s 114 -3.820008 4 C dyy
340 -3.780003 15 H s 213 3.544732 8 C s
Vector 237 Occ=0.000000D+00 E= 2.743588D+00
MO Center= -1.5D+00, 1.3D+00, -8.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.898492 3 C s 97 -5.434001 4 C s
68 4.779641 3 C s 330 -4.442107 14 H s
83 4.365727 3 C dxy 114 4.303123 4 C dyy
213 -4.068136 8 C s 184 3.964516 7 C s
340 3.693720 15 H s 155 -3.560579 6 C s
Vector 238 Occ=0.000000D+00 E= 2.792734D+00
MO Center= 5.2D-01, -6.4D-01, 5.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.549574 10 S s 267 2.367986 10 S s
161 2.235934 6 C py 160 -2.067936 6 C px
126 1.942329 5 C s 360 -1.742358 17 H s
184 -1.532291 7 C s 242 1.518610 9 O s
73 -1.392185 3 C px 155 -1.385011 6 C s
Vector 239 Occ=0.000000D+00 E= 2.808046D+00
MO Center= 5.8D-01, -1.2D+00, 7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.644944 3 C s 126 -3.556638 5 C s
360 2.801439 17 H s 267 -2.640576 10 S s
184 2.559826 7 C s 217 -2.434275 8 C s
157 2.370988 6 C py 156 2.223022 6 C px
97 2.170494 4 C s 242 -2.006500 9 O s
Vector 240 Occ=0.000000D+00 E= 2.822744D+00
MO Center= -9.2D-01, -6.3D-01, -4.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.791944 9 O s 214 4.145215 8 C px
274 -3.563372 10 S s 217 3.151073 8 C s
330 -2.861691 14 H s 114 2.679048 4 C dyy
83 2.611564 3 C dxy 161 -2.593518 6 C py
160 2.544994 6 C px 244 2.531884 9 O py
Vector 241 Occ=0.000000D+00 E= 2.846692D+00
MO Center= -1.5D+00, 1.2D-02, -9.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.306303 9 O s 68 -7.615720 3 C s
228 -5.978461 8 C dxy 214 5.896460 8 C px
83 -5.461547 3 C dxy 184 -4.647861 7 C s
243 4.593984 9 O px 39 -4.460587 2 O s
159 -4.315296 6 C s 97 4.171181 4 C s
Vector 242 Occ=0.000000D+00 E= 2.987415D+00
MO Center= 8.0D-01, 3.8D-01, 5.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.563803 10 S s 14 -1.219353 1 C s
360 -1.209933 17 H s 157 -1.171767 6 C py
156 -1.135036 6 C px 161 1.124804 6 C py
96 1.043750 4 C pz 154 -0.978749 6 C pz
162 -0.954120 6 C pz 185 -0.910729 7 C px
Vector 243 Occ=0.000000D+00 E= 3.009156D+00
MO Center= 8.4D-01, 2.0D-01, 5.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.289708 10 S s 125 1.230334 5 C pz
155 1.070796 6 C s 340 -1.023977 15 H s
126 -0.960188 5 C s 121 -0.827666 5 C pz
170 0.789053 6 C dxy 183 -0.732571 7 C pz
300 -0.693048 11 H s 97 0.668921 4 C s
Vector 244 Occ=0.000000D+00 E= 3.021846D+00
MO Center= -1.6D+00, 2.0D+00, -9.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.767445 3 C s 300 -5.199011 11 H s
217 -5.090534 8 C s 188 -3.249420 7 C s
12 3.125268 1 C py 274 3.085157 10 S s
6 2.887809 1 C s 69 -2.870734 3 C px
97 2.624624 4 C s 10 -2.504723 1 C s
Vector 245 Occ=0.000000D+00 E= 3.040394D+00
MO Center= -4.2D-01, 2.0D-01, -2.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.768784 3 C s 68 1.189851 3 C s
67 1.093030 3 C pz 300 -1.076362 11 H s
217 -0.941543 8 C s 183 -0.922303 7 C pz
160 -0.846009 6 C px 14 -0.837099 1 C s
340 -0.789909 15 H s 73 -0.775007 3 C px
Vector 246 Occ=0.000000D+00 E= 3.062789D+00
MO Center= -4.8D-01, -2.9D-02, -2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.254361 8 C pz 274 1.198204 10 S s
213 -1.178449 8 C s 340 -1.143102 15 H s
330 -1.110608 14 H s 99 1.096431 4 C py
72 -1.087744 3 C s 97 -1.011445 4 C s
70 -0.969582 3 C py 216 -0.958705 8 C pz
Vector 247 Occ=0.000000D+00 E= 3.073864D+00
MO Center= -4.1D-01, 1.6D+00, -1.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 4.618206 14 H s 97 4.327112 4 C s
72 4.054747 3 C s 43 -3.726454 2 O s
70 3.656132 3 C py 99 -3.616463 4 C py
300 -3.410253 11 H s 39 -2.959514 2 O s
69 -2.948963 3 C px 213 2.865007 8 C s
Vector 248 Occ=0.000000D+00 E= 3.159718D+00
MO Center= -1.9D-01, 2.4D-01, -7.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.220320 8 C s 72 4.936673 3 C s
184 4.877567 7 C s 159 4.495243 6 C s
186 2.714685 7 C py 68 2.701014 3 C s
350 2.665680 16 H s 340 -2.507528 15 H s
126 -2.476085 5 C s 188 -2.472465 7 C s
Vector 249 Occ=0.000000D+00 E= 3.177929D+00
MO Center= 8.4D-02, -1.1D-01, 4.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.147654 7 C s 186 5.034846 7 C py
213 -5.020784 8 C s 68 4.358451 3 C s
214 -4.117986 8 C px 155 -3.887889 6 C s
39 3.788267 2 O s 350 3.754884 16 H s
72 2.793116 3 C s 216 -2.730614 8 C pz
Vector 250 Occ=0.000000D+00 E= 3.219326D+00
MO Center= -1.1D+00, 1.0D+00, -6.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.492049 3 C s 97 -5.911032 4 C s
39 4.178051 2 O s 10 4.077479 1 C s
99 4.086223 4 C py 217 -3.776775 8 C s
72 3.474486 3 C s 159 3.173029 6 C s
126 3.094997 5 C s 69 2.848422 3 C px
Vector 251 Occ=0.000000D+00 E= 3.238827D+00
MO Center= -5.6D-01, 7.7D-01, -2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.835164 3 C s 39 4.476770 2 O s
72 4.486797 3 C s 97 -4.149959 4 C s
217 -3.592878 8 C s 43 -3.058592 2 O s
10 2.467228 1 C s 126 2.363976 5 C s
99 2.332854 4 C py 188 -2.180627 7 C s
Vector 252 Occ=0.000000D+00 E= 3.282123D+00
MO Center= -5.7D-01, 6.2D-01, -3.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.215257 2 O s 320 2.734339 13 H s
184 2.539771 7 C s 10 -2.525594 1 C s
72 -1.674160 3 C s 213 -1.434786 8 C s
155 -1.369272 6 C s 14 1.238389 1 C s
186 1.178651 7 C py 6 -1.137667 1 C s
Vector 253 Occ=0.000000D+00 E= 3.287976D+00
MO Center= -7.9D-01, 6.9D-01, -4.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.445677 2 O s 10 -3.894313 1 C s
310 3.363372 12 H s 72 -2.889436 3 C s
320 2.849281 13 H s 242 2.422168 9 O s
246 -1.616533 9 O s 14 1.588950 1 C s
6 -1.566761 1 C s 101 -1.453544 4 C s
Vector 254 Occ=0.000000D+00 E= 3.292873D+00
MO Center= -8.5D-02, 4.4D-01, 1.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.042175 9 O s 184 -1.819706 7 C s
213 1.552041 8 C s 217 1.529003 8 C s
72 -1.507283 3 C s 97 1.350014 4 C s
155 1.291287 6 C s 126 -1.267290 5 C s
310 0.993621 12 H s 214 0.979832 8 C px
Vector 255 Occ=0.000000D+00 E= 3.304843D+00
MO Center= -2.0D+00, 1.4D+00, -1.3D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.171684 7 C s 213 -3.630628 8 C s
126 3.123730 5 C s 242 -2.907858 9 O s
155 -2.851590 6 C s 97 -2.745950 4 C s
72 2.489593 3 C s 186 2.111969 7 C py
217 -1.661107 8 C s 214 -1.641309 8 C px
Vector 256 Occ=0.000000D+00 E= 3.311392D+00
MO Center= -1.3D+00, 1.0D+00, -6.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.734840 7 C s 213 -3.603345 8 C s
242 -3.594968 9 O s 126 3.288741 5 C s
155 -2.974270 6 C s 97 -2.657452 4 C s
186 2.251801 7 C py 72 2.218234 3 C s
274 -2.049890 10 S s 214 -1.912058 8 C px
Vector 257 Occ=0.000000D+00 E= 3.368146D+00
MO Center= -1.3D-01, 2.5D-01, -5.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.854035 5 C s 97 -6.760732 4 C s
184 4.573944 7 C s 68 4.304298 3 C s
99 3.753712 4 C py 72 3.143742 3 C s
127 -3.061147 5 C px 330 -2.669934 14 H s
122 -2.604960 5 C s 93 2.374755 4 C s
Vector 258 Occ=0.000000D+00 E= 3.417421D+00
MO Center= -9.3D-01, 4.8D-01, -5.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.213259 9 O s 213 2.747125 8 C s
155 -2.565228 6 C s 310 -2.418753 12 H s
320 -2.426541 13 H s 340 2.153814 15 H s
39 -1.972078 2 O s 6 1.901159 1 C s
14 -1.803062 1 C s 72 1.712838 3 C s
Vector 259 Occ=0.000000D+00 E= 3.447136D+00
MO Center= -5.0D-01, 6.3D-01, -2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.592170 8 C s 126 -2.165729 5 C s
242 1.835675 9 O s 184 -1.686618 7 C s
159 -1.629025 6 C s 155 1.489860 6 C s
274 1.254948 10 S s 186 -1.055990 7 C py
320 -0.919570 13 H s 216 0.907961 8 C pz
Vector 260 Occ=0.000000D+00 E= 3.457847D+00
MO Center= -3.8D-02, 3.2D-01, 1.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.273044 9 O s 155 4.757871 6 C s
184 -3.837722 7 C s 213 3.450825 8 C s
186 -3.052498 7 C py 214 2.102293 8 C px
39 1.960161 2 O s 68 -1.724473 3 C s
157 1.716666 6 C py 97 -1.642607 4 C s
Vector 261 Occ=0.000000D+00 E= 3.473338D+00
MO Center= 3.7D-01, 3.1D-01, 2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.562359 6 C s 217 -4.404611 8 C s
155 -4.021612 6 C s 72 4.001537 3 C s
126 3.871036 5 C s 213 -2.817664 8 C s
74 -2.621116 3 C py 68 2.438382 3 C s
330 -2.273193 14 H s 188 -2.175018 7 C s
Vector 262 Occ=0.000000D+00 E= 3.485227D+00
MO Center= -2.0D-01, 6.5D-01, -8.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.912690 3 C s 217 -6.708027 8 C s
97 -5.684425 4 C s 159 5.403310 6 C s
155 -3.370868 6 C s 188 -3.347751 7 C s
74 -3.240235 3 C py 340 2.415666 15 H s
184 1.947686 7 C s 242 1.842495 9 O s
Vector 263 Occ=0.000000D+00 E= 3.491571D+00
MO Center= 1.3D-02, -1.7D-01, 6.0D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.414752 6 C s 242 2.015128 9 O s
217 1.607119 8 C s 72 -1.574777 3 C s
68 -1.422524 3 C s 196 -0.989642 7 C dyz
185 -0.969430 7 C px 213 -0.933621 8 C s
188 0.864745 7 C s 202 0.854261 7 C dyz
Vector 264 Occ=0.000000D+00 E= 3.499186D+00
MO Center= -2.9D-01, 5.1D-02, -1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.114994 6 C s 68 -7.309249 3 C s
242 6.157844 9 O s 97 5.011559 4 C s
184 -3.437947 7 C s 10 -2.623929 1 C s
69 -2.297965 3 C px 98 -2.219470 4 C px
127 2.184724 5 C px 217 2.165517 8 C s
Vector 265 Occ=0.000000D+00 E= 3.519620D+00
MO Center= -3.2D-01, 4.4D-01, -1.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.854673 4 C s 184 -3.500590 7 C s
242 3.398991 9 O s 213 2.655680 8 C s
10 -2.364562 1 C s 246 -1.858612 9 O s
69 -1.589450 3 C px 155 -1.375764 6 C s
171 -1.268677 6 C dxz 143 1.181161 5 C dyy
Vector 266 Occ=0.000000D+00 E= 3.547571D+00
MO Center= 4.6D-02, 7.3D-01, 7.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.156689 4 C s 213 -2.946828 8 C s
159 2.478862 6 C s 350 2.442444 16 H s
39 -2.260591 2 O s 215 -2.195665 8 C py
217 -2.191971 8 C s 127 2.125246 5 C px
99 -2.106182 4 C py 186 1.799435 7 C py
Vector 267 Occ=0.000000D+00 E= 3.552514D+00
MO Center= 3.4D-02, 1.9D-01, 3.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.924294 7 C s 213 -1.867641 8 C s
242 -1.689042 9 O s 214 -1.414732 8 C px
186 0.965691 7 C py 159 0.835631 6 C s
156 0.823290 6 C px 70 -0.803897 3 C py
274 -0.743628 10 S s 69 0.701247 3 C px
Vector 268 Occ=0.000000D+00 E= 3.568935D+00
MO Center= -4.6D-01, 7.1D-01, -2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.609877 7 C s 97 -4.996903 4 C s
213 -4.112792 8 C s 155 -3.846171 6 C s
242 -3.781734 9 O s 68 3.667955 3 C s
214 -3.049098 8 C px 186 2.683410 7 C py
126 2.143339 5 C s 159 -1.861776 6 C s
Vector 269 Occ=0.000000D+00 E= 3.571410D+00
MO Center= -1.9D-01, 1.8D-01, -9.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.462630 7 C s 242 -6.234203 9 O s
213 -5.749241 8 C s 97 -5.286597 4 C s
186 5.136775 7 C py 214 -5.159892 8 C px
155 -4.704398 6 C s 216 -3.464837 8 C pz
68 3.341663 3 C s 159 -2.688403 6 C s
Vector 270 Occ=0.000000D+00 E= 3.579022D+00
MO Center= -2.2D-01, 3.1D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.740932 4 C s 71 -0.979315 3 C pz
72 0.879725 3 C s 80 0.880157 3 C dyz
225 -0.875009 8 C dyz 231 0.871641 8 C dyz
98 -0.716743 4 C px 184 -0.678561 7 C s
10 -0.640985 1 C s 202 -0.634347 7 C dyz
Vector 271 Occ=0.000000D+00 E= 3.622020D+00
MO Center= 1.8D-01, -5.6D-03, 1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.114675 5 C s 97 -4.245195 4 C s
213 -3.436822 8 C s 39 3.402376 2 O s
155 -2.563360 6 C s 70 -2.285450 3 C py
214 -2.281899 8 C px 159 -2.270507 6 C s
242 -1.943807 9 O s 122 -1.868847 5 C s
Vector 272 Occ=0.000000D+00 E= 3.639353D+00
MO Center= -1.5D+00, 1.3D+00, -8.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.012205 8 C s 126 -8.376032 5 C s
39 -8.048459 2 O s 155 6.683810 6 C s
184 -6.515297 7 C s 68 -6.396670 3 C s
97 6.128657 4 C s 242 5.786428 9 O s
99 -4.621080 4 C py 70 4.414530 3 C py
Vector 273 Occ=0.000000D+00 E= 3.684253D+00
MO Center= -1.1D+00, 6.9D-01, -6.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.875234 8 C s 126 -4.886380 5 C s
39 4.473765 2 O s 155 3.942047 6 C s
68 -3.418942 3 C s 184 -3.036454 7 C s
159 2.886900 6 C s 350 -2.847890 16 H s
217 -2.509050 8 C s 97 2.404169 4 C s
Vector 274 Occ=0.000000D+00 E= 3.690843D+00
MO Center= -2.1D+00, 1.5D+00, -1.2D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.843746 8 C s 310 -3.387599 12 H s
9 2.605618 1 C pz 320 2.529888 13 H s
70 2.169043 3 C py 126 -2.173109 5 C s
28 -1.882838 1 C dyz 13 1.870423 1 C pz
184 -1.834132 7 C s 155 1.808402 6 C s
Vector 275 Occ=0.000000D+00 E= 3.699313D+00
MO Center= -1.8D-01, 1.4D-01, -9.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.262597 6 C s 70 -4.729942 3 C py
39 3.927826 2 O s 217 -3.545245 8 C s
74 -3.305019 3 C py 43 3.275995 2 O s
157 2.904993 6 C py 242 -2.590745 9 O s
102 -2.486629 4 C px 99 2.435328 4 C py
Vector 276 Occ=0.000000D+00 E= 3.712229D+00
MO Center= 2.6D-01, 1.8D-01, 1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.130638 5 C s 159 0.936232 6 C s
97 -0.905843 4 C s 115 -0.838828 4 C dyz
232 -0.822499 8 C dzz 229 -0.812380 8 C dxz
39 0.794638 2 O s 310 0.770165 12 H s
155 -0.760920 6 C s 129 -0.755724 5 C pz
Vector 277 Occ=0.000000D+00 E= 3.720295D+00
MO Center= 1.5D-01, 1.6D-01, 1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.113460 8 C dxy 68 1.091198 3 C s
155 -1.094128 6 C s 97 -0.952744 4 C s
138 0.842165 5 C dyz 225 0.820555 8 C dyz
231 -0.801456 8 C dyz 70 0.785291 3 C py
126 0.749234 5 C s 184 0.715904 7 C s
Vector 278 Occ=0.000000D+00 E= 3.740716D+00
MO Center= 5.4D-02, 3.7D-01, 7.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.076599 4 C s 68 14.439951 3 C s
126 10.880767 5 C s 155 -9.530888 6 C s
184 7.571622 7 C s 99 5.628554 4 C py
213 -5.632397 8 C s 69 5.078091 3 C px
214 -4.581647 8 C px 127 -4.191164 5 C px
Vector 279 Occ=0.000000D+00 E= 3.762131D+00
MO Center= 2.3D-01, 9.7D-02, 1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.438704 3 C s 97 -4.571472 4 C s
213 -3.508234 8 C s 126 2.874810 5 C s
155 -2.588390 6 C s 184 2.425718 7 C s
186 1.967416 7 C py 10 1.546295 1 C s
98 1.438004 4 C px 242 -1.386908 9 O s
Vector 280 Occ=0.000000D+00 E= 3.766997D+00
MO Center= -1.0D-01, 3.0D-01, -3.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.987562 3 C s 155 4.003584 6 C s
184 -3.706992 7 C s 217 -2.916767 8 C s
68 2.715952 3 C s 10 2.229680 1 C s
126 -2.184989 5 C s 160 -1.875165 6 C px
188 -1.857632 7 C s 330 -1.810583 14 H s
Vector 281 Occ=0.000000D+00 E= 3.775196D+00
MO Center= -3.9D-02, 4.1D-01, 2.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.056586 6 C s 126 6.830740 5 C s
157 -2.766863 6 C py 72 -2.442243 3 C s
159 -2.414073 6 C s 217 2.294975 8 C s
128 -2.212766 5 C py 97 -2.111273 4 C s
127 -2.092649 5 C px 74 2.081600 3 C py
Vector 282 Occ=0.000000D+00 E= 3.783012D+00
MO Center= -3.6D-02, 3.8D-01, 4.8D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -12.234270 6 C s 126 11.700336 5 C s
97 -7.154158 4 C s 184 7.137853 7 C s
68 6.942565 3 C s 213 -5.724502 8 C s
157 -4.220628 6 C py 99 4.193103 4 C py
72 -3.980386 3 C s 186 3.907815 7 C py
Vector 283 Occ=0.000000D+00 E= 3.825889D+00
MO Center= -9.1D-02, 5.5D-01, -1.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.533356 8 C s 68 -5.208950 3 C s
184 -4.897175 7 C s 340 -4.196813 15 H s
217 -3.927535 8 C s 330 3.931117 14 H s
39 -3.543894 2 O s 155 3.119894 6 C s
10 2.878686 1 C s 70 2.825979 3 C py
Vector 284 Occ=0.000000D+00 E= 3.851399D+00
MO Center= -1.3D+00, 9.3D-01, -7.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.810465 2 O s 72 5.633410 3 C s
68 5.197040 3 C s 155 -5.214956 6 C s
184 5.141004 7 C s 213 -5.158094 8 C s
126 5.086247 5 C s 97 -4.485867 4 C s
70 -4.103666 3 C py 242 -4.013157 9 O s
Vector 285 Occ=0.000000D+00 E= 3.861083D+00
MO Center= -1.9D-01, 3.2D-01, -6.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.128387 3 C s 213 -6.140435 8 C s
155 -5.343424 6 C s 126 5.304859 5 C s
184 5.124854 7 C s 97 -4.448498 4 C s
72 3.881893 3 C s 39 3.400770 2 O s
214 -3.025059 8 C px 70 -2.855289 3 C py
Vector 286 Occ=0.000000D+00 E= 3.894199D+00
MO Center= 1.4D-01, -3.3D-01, 3.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.766270 8 C s 126 -5.495500 5 C s
68 -5.252591 3 C s 70 4.885380 3 C py
97 4.787877 4 C s 155 4.628226 6 C s
217 3.999238 8 C s 184 -3.932485 7 C s
274 -3.328020 10 S s 39 -3.265761 2 O s
Vector 287 Occ=0.000000D+00 E= 3.901533D+00
MO Center= 1.3D+00, -2.2D+00, 1.6D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.755426 8 C s 159 6.454960 6 C s
217 -4.828136 8 C s 184 4.752843 7 C s
68 4.374449 3 C s 97 -4.106903 4 C s
155 -3.484893 6 C s 126 3.293642 5 C s
101 -2.841718 4 C s 74 -2.428178 3 C py
Vector 288 Occ=0.000000D+00 E= 3.918185D+00
MO Center= 3.6D-01, -1.5D-01, 4.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.489768 5 C s 267 -2.433387 10 S s
157 -1.739979 6 C py 160 1.723995 6 C px
159 1.714879 6 C s 274 -1.551090 10 S s
161 -1.514000 6 C py 266 -1.352361 10 S s
231 -1.296012 8 C dyz 144 1.127671 5 C dyz
Vector 289 Occ=0.000000D+00 E= 3.927711D+00
MO Center= 3.6D-01, -4.8D-01, 4.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.731399 10 S s 68 2.999929 3 C s
266 2.420354 10 S s 159 -1.924589 6 C s
184 1.929679 7 C s 213 -1.718595 8 C s
14 -1.571158 1 C s 160 -1.486786 6 C px
157 1.475195 6 C py 228 1.390992 8 C dxy
Vector 290 Occ=0.000000D+00 E= 3.953955D+00
MO Center= 5.5D-01, -3.7D-01, 4.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.853200 8 C s 217 3.630832 8 C s
184 -3.493921 7 C s 14 -2.709541 1 C s
155 2.648204 6 C s 122 2.569172 5 C s
143 2.498064 5 C dyy 98 -2.354454 4 C px
274 -2.301540 10 S s 156 -2.279094 6 C px
Vector 291 Occ=0.000000D+00 E= 3.967223D+00
MO Center= -2.7D+00, 1.8D+00, -1.5D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.219525 8 C s 159 -1.011060 6 C s
161 -0.766209 6 C py 199 -0.746214 7 C dxy
274 -0.706897 10 S s 185 -0.678969 7 C px
160 0.655221 6 C px 305 -0.643979 11 H pz
103 -0.638763 4 C py 314 0.595702 12 H py
Vector 292 Occ=0.000000D+00 E= 3.978203D+00
MO Center= -2.2D-01, 3.9D-01, 1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.845760 3 C s 213 -9.012964 8 C s
155 -6.851556 6 C s 184 6.795217 7 C s
97 -6.734100 4 C s 126 6.122672 5 C s
70 -4.651217 3 C py 214 -4.307696 8 C px
242 -3.793787 9 O s 186 3.660907 7 C py
Vector 293 Occ=0.000000D+00 E= 3.990114D+00
MO Center= -4.6D-01, -2.1D-01, -9.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 3.825600 8 C py 126 3.322347 5 C s
10 3.102453 1 C s 184 3.085447 7 C s
70 2.921053 3 C py 155 -2.798373 6 C s
97 -2.141474 4 C s 14 1.998885 1 C s
185 -2.007702 7 C px 39 -1.795434 2 O s
Vector 294 Occ=0.000000D+00 E= 4.027723D+00
MO Center= 8.8D-02, -4.4D-01, 4.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.439818 5 C s 155 -3.659505 6 C s
242 3.072138 9 O s 97 -2.914785 4 C s
127 -2.148531 5 C px 266 2.048864 10 S s
170 1.975647 6 C dxy 172 1.806571 6 C dyy
267 1.790951 10 S s 199 1.769040 7 C dxy
Vector 295 Occ=0.000000D+00 E= 4.087763D+00
MO Center= -2.7D+00, 1.5D+00, -1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.095904 10 S s 217 1.012012 8 C s
160 0.814870 6 C px 323 -0.774297 13 H px
161 -0.668209 6 C py 326 0.652675 13 H px
318 -0.636168 12 H pz 188 0.607063 7 C s
68 0.603312 3 C s 267 -0.604625 10 S s
Vector 296 Occ=0.000000D+00 E= 4.101197D+00
MO Center= -4.6D-01, 7.8D-01, -2.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.293707 3 C s 155 6.138184 6 C s
68 -5.581391 3 C s 213 5.489826 8 C s
217 -4.914974 8 C s 184 -4.809344 7 C s
126 -3.766911 5 C s 101 3.624541 4 C s
97 3.522586 4 C s 188 -3.479323 7 C s
Vector 297 Occ=0.000000D+00 E= 4.121732D+00
MO Center= 6.3D-01, 1.0D+00, 4.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -9.009178 8 C s 68 8.803309 3 C s
155 -8.395689 6 C s 184 7.331450 7 C s
126 6.448839 5 C s 97 -5.750665 4 C s
70 -3.812080 3 C py 72 3.341755 3 C s
215 -3.103850 8 C py 83 -2.956074 3 C dxy
Vector 298 Occ=0.000000D+00 E= 4.125830D+00
MO Center= 3.8D-01, 8.4D-01, 3.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.059887 3 C s 155 -8.899281 6 C s
213 -8.767165 8 C s 184 7.741007 7 C s
126 6.608787 5 C s 97 -6.065129 4 C s
70 -3.573694 3 C py 215 -3.000631 8 C py
83 -2.979529 3 C dxy 99 2.775645 4 C py
Vector 299 Occ=0.000000D+00 E= 4.161746D+00
MO Center= 6.7D-01, -6.1D-01, 4.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.681959 3 C s 213 -4.456757 8 C s
155 -4.367420 6 C s 184 3.696773 7 C s
126 3.255653 5 C s 97 -2.780792 4 C s
70 -1.960742 3 C py 99 1.494720 4 C py
186 1.488407 7 C py 214 -1.482372 8 C px
Vector 300 Occ=0.000000D+00 E= 4.172675D+00
MO Center= 7.3D-01, 1.6D-01, 4.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.987526 6 C px 274 -0.765315 10 S s
267 -0.719053 10 S s 355 0.638164 16 H pz
217 0.628718 8 C s 266 -0.630264 10 S s
335 -0.578985 14 H pz 72 -0.568642 3 C s
202 -0.545230 7 C dyz 338 0.547665 14 H pz
Vector 301 Occ=0.000000D+00 E= 4.192257D+00
MO Center= -8.3D-01, 9.9D-01, -4.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.328019 3 C s 155 -3.288156 6 C s
97 -2.962619 4 C s 64 -2.606600 3 C s
126 2.318493 5 C s 151 2.236105 6 C s
274 -2.189894 10 S s 72 2.098907 3 C s
180 -2.089935 7 C s 184 1.951640 7 C s
Vector 302 Occ=0.000000D+00 E= 4.226083D+00
MO Center= -4.0D-01, 5.6D-01, -2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.027211 4 C s 184 -8.896749 7 C s
155 6.957366 6 C s 126 -6.109091 5 C s
68 -5.295417 3 C s 213 5.029732 8 C s
114 -4.283611 4 C dyy 330 4.213494 14 H s
93 -3.420275 4 C s 340 -2.994553 15 H s
Vector 303 Occ=0.000000D+00 E= 4.243575D+00
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.929423 4 C s 126 -1.830951 5 C s
68 -1.788477 3 C s 10 -1.568720 1 C s
340 -1.553535 15 H s 184 -1.542516 7 C s
155 1.336539 6 C s 159 1.237815 6 C s
114 -1.203564 4 C dyy 213 1.154582 8 C s
Vector 304 Occ=0.000000D+00 E= 4.261293D+00
MO Center= -3.2D-01, 1.8D-01, -1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.495213 5 C s 97 -6.448858 4 C s
155 -6.007738 6 C s 184 4.773736 7 C s
159 4.380864 6 C s 213 -3.629550 8 C s
217 -2.740202 8 C s 68 2.723299 3 C s
122 -2.666073 5 C s 99 2.142424 4 C py
Vector 305 Occ=0.000000D+00 E= 4.275438D+00
MO Center= -6.4D-01, 5.8D-01, -3.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.964074 5 C s 97 -4.756070 4 C s
155 -3.651975 6 C s 122 -3.404879 5 C s
340 3.400658 15 H s 68 3.302658 3 C s
350 -3.194432 16 H s 201 2.750640 7 C dyy
213 -2.621398 8 C s 140 -2.536933 5 C dxx
Vector 306 Occ=0.000000D+00 E= 4.289471D+00
MO Center= 6.2D-02, -6.9D-02, 1.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.846233 6 C s 217 -4.286352 8 C s
242 -2.983273 9 O s 267 -2.857795 10 S s
184 2.801158 7 C s 266 -2.747732 10 S s
72 2.596287 3 C s 74 -2.471727 3 C py
155 -2.400526 6 C s 68 -2.252385 3 C s
Vector 307 Occ=0.000000D+00 E= 4.305265D+00
MO Center= -1.3D+00, 7.3D-01, -7.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.766649 8 C s 159 -4.722253 6 C s
97 4.456331 4 C s 126 -4.241696 5 C s
72 -3.413725 3 C s 350 2.588289 16 H s
330 2.525458 14 H s 114 -2.488079 4 C dyy
188 2.473115 7 C s 122 2.435649 5 C s
Vector 308 Occ=0.000000D+00 E= 4.322461D+00
MO Center= 1.1D+00, -1.9D-01, 9.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.532494 7 C s 97 -4.861708 4 C s
68 3.822636 3 C s 213 -3.373622 8 C s
266 3.109209 10 S s 267 3.068429 10 S s
161 2.510573 6 C py 159 2.474820 6 C s
340 -2.262844 15 H s 128 2.228386 5 C py
Vector 309 Occ=0.000000D+00 E= 4.359342D+00
MO Center= 4.5D-01, -6.2D-02, 3.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.196053 6 C s 126 7.710360 5 C s
184 6.518214 7 C s 97 -5.699214 4 C s
213 -5.281022 8 C s 180 -4.806794 7 C s
93 4.698022 4 C s 122 -4.662723 5 C s
72 4.628371 3 C s 151 4.579552 6 C s
Vector 310 Occ=0.000000D+00 E= 4.395687D+00
MO Center= -2.9D-01, -4.4D-02, -1.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.544112 6 C s 217 4.222581 8 C s
159 -3.913983 6 C s 39 3.757435 2 O s
70 -2.915721 3 C py 213 -2.843486 8 C s
184 -2.524688 7 C s 72 -2.343783 3 C s
185 -2.255455 7 C px 340 -2.252996 15 H s
Vector 311 Occ=0.000000D+00 E= 4.428335D+00
MO Center= -1.8D+00, 1.0D+00, -9.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.405297 1 C s 155 3.934231 6 C s
72 3.446558 3 C s 39 -3.120317 2 O s
43 -3.095040 2 O s 14 2.646281 1 C s
126 -2.440151 5 C s 215 2.371606 8 C py
101 2.093272 4 C s 70 1.899990 3 C py
Vector 312 Occ=0.000000D+00 E= 4.467963D+00
MO Center= 2.2D-01, 1.2D-01, 2.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.335616 4 C s 217 -5.816386 8 C s
68 -5.711725 3 C s 72 5.730762 3 C s
155 -3.420465 6 C s 93 -3.366813 4 C s
201 3.097497 7 C dyy 340 -3.084077 15 H s
188 -3.063019 7 C s 350 -2.892878 16 H s
Vector 313 Occ=0.000000D+00 E= 4.490278D+00
MO Center= 7.9D-01, 1.2D+00, 5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -5.758281 5 C py 98 5.697520 4 C px
184 -5.106992 7 C s 70 4.861033 3 C py
72 -3.833974 3 C s 100 3.641783 4 C pz
157 -3.574727 6 C py 156 -3.535321 6 C px
185 -3.109717 7 C px 99 -2.890534 4 C py
Vector 314 Occ=0.000000D+00 E= 4.553483D+00
MO Center= -6.8D-02, -4.8D-01, -6.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.651699 8 C s 340 -5.080602 15 H s
142 4.482129 5 C dxz 72 4.290944 3 C s
159 -4.188620 6 C s 114 -3.863319 4 C dyy
330 3.868509 14 H s 141 3.373076 5 C dxy
101 3.288725 4 C s 185 3.222543 7 C px
Vector 315 Occ=0.000000D+00 E= 4.586330D+00
MO Center= 3.3D-01, -1.3D-02, 2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 4.420514 14 H s 114 -3.844181 4 C dyy
155 3.844403 6 C s 72 -3.488942 3 C s
170 -3.180311 6 C dxy 215 3.123608 8 C py
340 -3.122571 15 H s 69 2.851126 3 C px
185 -2.840799 7 C px 83 -2.772289 3 C dxy
Vector 316 Occ=0.000000D+00 E= 4.646924D+00
MO Center= -1.4D+00, 1.1D+00, -8.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.286541 8 C s 70 3.820307 3 C py
83 3.835338 3 C dxy 10 3.683742 1 C s
228 3.050047 8 C dxy 215 2.985626 8 C py
230 -2.952502 8 C dyy 72 2.613859 3 C s
170 -2.495909 6 C dxy 86 2.439228 3 C dyz
Vector 317 Occ=0.000000D+00 E= 4.725754D+00
MO Center= -6.9D-01, 1.0D+00, -3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.497072 3 C s 83 -4.875985 3 C dxy
230 4.757254 8 C dyy 93 4.423338 4 C s
122 -4.046115 5 C s 98 3.884350 4 C px
209 3.875004 8 C s 97 -3.793252 4 C s
128 -3.635964 5 C py 64 -3.616252 3 C s
Vector 318 Occ=0.000000D+00 E= 4.879394D+00
MO Center= 4.3D-01, 5.7D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.283480 3 C s 217 -5.947731 8 C s
97 4.724908 4 C s 159 3.519653 6 C s
188 -3.338856 7 C s 184 -3.185223 7 C s
350 2.939146 16 H s 83 2.721814 3 C dxy
160 -2.414154 6 C px 74 -2.376505 3 C py
Vector 319 Occ=0.000000D+00 E= 4.931307D+00
MO Center= 2.8D-01, 6.2D-02, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.503670 15 H s 68 3.578840 3 C s
142 -3.457077 5 C dxz 141 -3.098212 5 C dxy
330 -2.822425 14 H s 114 2.515875 4 C dyy
126 -2.330802 5 C s 43 -2.318267 2 O s
213 2.153241 8 C s 155 -2.104627 6 C s
Vector 320 Occ=0.000000D+00 E= 5.131183D+00
MO Center= 4.1D-01, 2.4D-02, 2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.721751 6 C s 217 -3.498980 8 C s
74 -2.551581 3 C py 161 2.318430 6 C py
68 2.285545 3 C s 103 2.294522 4 C py
201 2.259316 7 C dyy 274 2.207236 10 S s
170 2.080242 6 C dxy 184 1.993202 7 C s
Vector 321 Occ=0.000000D+00 E= 5.171534D+00
MO Center= -2.6D+00, 1.6D+00, -1.5D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.184502 1 C pz 22 -1.097450 1 C dyz
72 -1.079484 3 C s 310 -0.834854 12 H s
325 0.723979 13 H pz 320 0.688910 13 H s
19 0.638098 1 C dxy 217 0.633619 8 C s
7 -0.625196 1 C px 313 -0.587264 12 H px
Vector 322 Occ=0.000000D+00 E= 5.207562D+00
MO Center= -1.5D+00, 2.0D+00, -9.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.451835 3 C s 38 1.279818 2 O pz
42 -1.029849 2 O pz 217 -1.010531 8 C s
34 -0.999927 2 O pz 188 -0.729236 7 C s
75 -0.723069 3 C pz 36 -0.706393 2 O px
160 -0.682988 6 C px 213 0.668685 8 C s
Vector 323 Occ=0.000000D+00 E= 5.230047D+00
MO Center= -2.4D+00, 2.1D+00, -1.4D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.715488 3 C py 39 -1.606921 2 O s
8 -1.513253 1 C py 213 1.418143 8 C s
300 1.165687 11 H s 68 -1.140583 3 C s
215 1.131371 8 C py 16 1.003067 1 C py
304 -0.887339 11 H py 19 0.828078 1 C dxy
Vector 324 Occ=0.000000D+00 E= 5.235085D+00
MO Center= 3.5D-01, -3.5D-01, 2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.866361 3 C s 217 -2.590458 8 C s
188 -1.811556 7 C s 182 -1.435650 7 C py
219 -1.433452 8 C py 101 1.395692 4 C s
131 1.295229 5 C px 211 -1.207822 8 C py
94 -1.195393 4 C px 190 1.140334 7 C py
Vector 325 Occ=0.000000D+00 E= 5.301811D+00
MO Center= -1.5D-01, 6.4D-01, -4.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.192017 3 C s 217 -2.967426 8 C s
114 2.841283 4 C dyy 142 -2.229759 5 C dxz
340 2.219049 15 H s 330 -2.079868 14 H s
140 -2.043285 5 C dxx 83 1.947534 3 C dxy
188 -1.878208 7 C s 93 1.609746 4 C s
Vector 326 Occ=0.000000D+00 E= 5.307869D+00
MO Center= -1.2D+00, -6.5D-03, -7.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.414649 3 C s 217 -2.097913 8 C s
114 1.936556 4 C dyy 83 1.585995 3 C dxy
142 -1.586997 5 C dxz 340 1.489764 15 H s
213 1.430229 8 C s 330 -1.431752 14 H s
184 -1.362337 7 C s 140 -1.307433 5 C dxx
Vector 327 Occ=0.000000D+00 E= 5.362618D+00
MO Center= 3.3D-01, 1.3D-02, 2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.979546 3 C s 217 -3.330144 8 C s
124 2.602659 5 C py 112 2.056908 4 C dxy
188 -2.006538 7 C s 153 1.878101 6 C py
94 -1.801295 4 C px 97 -1.744549 4 C s
101 1.725118 4 C s 181 1.732900 7 C px
Vector 328 Occ=0.000000D+00 E= 5.627602D+00
MO Center= -1.6D+00, 2.5D-03, -1.0D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.229280 3 C py 72 3.484214 3 C s
215 3.269306 8 C py 217 -3.005263 8 C s
10 2.859941 1 C s 43 -2.277641 2 O s
159 2.078773 6 C s 99 -1.902582 4 C py
228 1.881568 8 C dxy 185 -1.857638 7 C px
Vector 329 Occ=0.000000D+00 E= 5.718156D+00
MO Center= -1.4D+00, 1.4D+00, -8.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.378626 4 C s 215 -3.439487 8 C py
69 -3.257592 3 C px 126 -3.017220 5 C s
184 -2.609522 7 C s 185 2.198972 7 C px
71 -2.145863 3 C pz 155 2.049516 6 C s
213 1.896061 8 C s 98 -1.822141 4 C px
Vector 330 Occ=0.000000D+00 E= 6.085794D+00
MO Center= -1.2D+00, 1.8D+00, -7.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.876078 8 C s 97 3.378753 4 C s
83 2.737023 3 C dxy 70 2.709960 3 C py
184 -2.697121 7 C s 68 -2.524901 3 C s
214 2.300860 8 C px 126 -1.938707 5 C s
159 1.824875 6 C s 86 1.743139 3 C dyz
Vector 331 Occ=0.000000D+00 E= 6.484067D+00
MO Center= -1.6D+00, -4.4D-01, -1.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.660623 4 C s 68 4.534866 3 C s
184 4.292087 7 C s 72 -3.829826 3 C s
155 -3.661059 6 C s 126 3.301708 5 C s
217 3.316535 8 C s 213 -3.299576 8 C s
229 -3.008330 8 C dxz 83 -2.955541 3 C dxy
Vector 332 Occ=0.000000D+00 E= 7.049732D+00
MO Center= -1.9D+00, -5.7D-01, -1.2D+00, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 1.562093 9 O dyz 251 -0.920846 9 O dxy
260 -0.822786 9 O dyz 257 0.476035 9 O dxy
159 0.455798 6 C s 231 0.441363 8 C dyz
10 0.431663 1 C s 217 -0.359323 8 C s
252 -0.349250 9 O dxz 14 0.332717 1 C s
Vector 333 Occ=0.000000D+00 E= 7.121067D+00
MO Center= -1.4D+00, 1.8D+00, -9.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.593170 2 O dyz 57 -1.039201 2 O dyz
48 -0.984188 2 O dxy 72 0.723447 3 C s
54 0.619923 2 O dxy 213 -0.609749 8 C s
28 0.565923 1 C dyz 217 -0.480979 8 C s
70 -0.451544 3 C py 39 0.412329 2 O s
Vector 334 Occ=0.000000D+00 E= 7.192701D+00
MO Center= -1.9D+00, -6.0D-01, -1.2D+00, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.872349 1 C s 230 1.739198 8 C dyy
83 -1.696111 3 C dxy 228 -1.337863 8 C dxy
64 -1.108474 3 C s 97 -1.093441 4 C s
43 -1.057341 2 O s 198 -1.041896 7 C dxx
68 1.029164 3 C s 86 -1.023294 3 C dyz
Vector 335 Occ=0.000000D+00 E= 7.199581D+00
MO Center= -1.4D+00, 1.8D+00, -9.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.964600 2 O dxz 47 -0.814205 2 O dxx
52 0.797771 2 O dzz 55 -0.671999 2 O dxz
86 0.584749 3 C dyz 58 -0.580082 2 O dzz
53 0.570265 2 O dxx 254 0.421650 9 O dyz
70 -0.416803 3 C py 26 -0.377555 1 C dxz
Vector 336 Occ=0.000000D+00 E= 7.285549D+00
MO Center= -1.8D+00, -1.5D-01, -1.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -0.803173 9 O dzz 250 0.776973 9 O dxx
252 -0.696850 9 O dxz 261 0.595380 9 O dzz
256 -0.557774 9 O dxx 258 0.503499 9 O dxz
51 -0.500242 2 O dyz 227 -0.452578 8 C dxx
254 -0.450792 9 O dyz 86 0.411829 3 C dyz
Vector 337 Occ=0.000000D+00 E= 7.319189D+00
MO Center= -1.4D+00, 2.0D+00, -8.6D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.404500 2 O s 97 -2.523633 4 C s
41 -1.749164 2 O py 93 1.602488 4 C s
84 -1.559043 3 C dxz 82 -1.460331 3 C dxx
64 -1.313069 3 C s 114 1.209260 4 C dyy
69 1.191860 3 C px 126 1.185141 5 C s
Vector 338 Occ=0.000000D+00 E= 7.516271D+00
MO Center= -1.9D+00, -3.8D-01, -1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.192705 3 C s 228 2.067405 8 C dxy
215 -1.478614 8 C py 231 1.372182 8 C dyz
10 -1.060084 1 C s 251 -1.028730 9 O dxy
83 0.979039 3 C dxy 257 0.962254 9 O dxy
69 -0.937174 3 C px 244 0.900254 9 O py
Vector 339 Occ=0.000000D+00 E= 7.622648D+00
MO Center= -1.8D+00, 1.8D-01, -1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.673142 9 O s 184 -4.163024 7 C s
68 -3.170862 3 C s 214 3.100567 8 C px
155 2.180979 6 C s 97 2.059437 4 C s
213 2.035163 8 C s 227 -2.027157 8 C dxx
216 2.011024 8 C pz 180 1.950914 7 C s
Vector 340 Occ=0.000000D+00 E= 7.699630D+00
MO Center= -1.5D+00, 1.6D+00, -9.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.113593 9 O s 39 -2.799457 2 O s
85 2.240467 3 C dyy 209 -2.159360 8 C s
68 -2.128640 3 C s 184 -2.095134 7 C s
213 2.088937 8 C s 97 1.982970 4 C s
230 -1.846065 8 C dyy 214 1.670652 8 C px
Vector 341 Occ=0.000000D+00 E= 7.746871D+00
MO Center= -1.5D+00, 1.5D+00, -9.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.018474 9 O s 213 -4.979060 8 C s
68 4.900354 3 C s 184 4.148031 7 C s
39 3.778853 2 O s 70 -3.763673 3 C py
214 -3.454707 8 C px 97 -3.350884 4 C s
64 -2.475594 3 C s 155 -2.436407 6 C s
Vector 342 Occ=0.000000D+00 E= 8.763319D+00
MO Center= 8.2D-01, -8.8D-04, 5.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.037555 6 C s 122 3.964655 5 C s
93 2.948996 4 C s 155 2.873520 6 C s
126 2.838201 5 C s 180 2.818904 7 C s
68 2.424780 3 C s 184 1.997223 7 C s
163 -1.863099 6 C dxx 168 -1.869182 6 C dzz
Vector 343 Occ=0.000000D+00 E= 8.880202D+00
MO Center= 2.1D-01, 4.2D-01, 1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.330137 4 C s 68 4.301594 3 C s
180 -3.385957 7 C s 155 -3.031653 6 C s
64 2.902009 3 C s 72 2.741389 3 C s
151 -2.742772 6 C s 97 2.327033 4 C s
108 -1.872658 4 C dyy 110 -1.865215 4 C dzz
Vector 344 Occ=0.000000D+00 E= 8.923715D+00
MO Center= -3.1D-01, -2.1D-02, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 4.798834 8 C s 68 3.796859 3 C s
213 3.339161 8 C s 64 2.871488 3 C s
122 -2.785610 5 C s 180 2.564094 7 C s
184 2.283367 7 C s 221 -2.172876 8 C dxx
224 -2.166368 8 C dyy 226 -2.169232 8 C dzz
Vector 345 Occ=0.000000D+00 E= 8.972673D+00
MO Center= -2.5D+00, 1.9D+00, -1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.362031 1 C s 6 5.342751 1 C s
27 -3.241782 1 C dyy 18 -3.165543 1 C dxx
21 -3.145562 1 C dyy 23 -3.156405 1 C dzz
29 -3.116880 1 C dzz 24 -3.055567 1 C dxx
43 -2.110018 2 O s 14 1.937003 1 C s
Vector 346 Occ=0.000000D+00 E= 9.076189D+00
MO Center= 1.2D-01, 1.8D-01, 9.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.734982 8 C s 126 5.071150 5 C s
68 -4.552476 3 C s 122 3.315597 5 C s
209 3.077840 8 C s 155 -2.687513 6 C s
10 -2.238342 1 C s 151 -2.155244 6 C s
184 -2.090649 7 C s 217 -2.004129 8 C s
Vector 347 Occ=0.000000D+00 E= 9.114325D+00
MO Center= 2.3D-01, 1.0D-01, 1.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.440979 6 C s 97 5.379668 4 C s
184 5.401193 7 C s 68 -4.602058 3 C s
155 -4.185273 6 C s 217 -3.450870 8 C s
180 3.202414 7 C s 93 2.908257 4 C s
151 -2.520061 6 C s 64 -2.384475 3 C s
Vector 348 Occ=0.000000D+00 E= 9.214875D+00
MO Center= 3.4D-01, 2.0D-01, 2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.441708 4 C s 126 7.220661 5 C s
213 -7.092276 8 C s 68 6.886213 3 C s
155 -6.698607 6 C s 184 6.613128 7 C s
159 2.566955 6 C s 122 2.264023 5 C s
93 -2.114699 4 C s 217 -1.980599 8 C s
Vector 349 Occ=0.000000D+00 E= 1.249275D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 5.259553 10 S s 267 4.533833 10 S s
264 -3.194051 10 S s 160 -3.065400 6 C px
274 2.969634 10 S s 161 2.637536 6 C py
287 -2.522059 10 S dxx 290 -2.519727 10 S dyy
292 -2.520216 10 S dzz 217 -2.460199 8 C s
Vector 350 Occ=0.000000D+00 E= 1.750551D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.385771 7 C s 273 -1.282776 10 S pz
270 1.123510 10 S pz 72 1.099480 3 C s
280 0.915231 10 S pz 217 -0.884553 8 C s
157 0.865590 6 C py 156 0.837049 6 C px
185 0.819047 7 C px 128 0.771114 5 C py
Vector 351 Occ=0.000000D+00 E= 1.761083D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.622875 5 C s 274 -1.326737 10 S s
217 1.202018 8 C s 271 1.049567 10 S px
160 1.022202 6 C px 97 -0.965004 4 C s
268 -0.912216 10 S px 272 0.895866 10 S py
72 -0.879336 3 C s 157 -0.865670 6 C py
Vector 352 Occ=0.000000D+00 E= 1.788751D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.529428 7 C s 155 -3.055574 6 C s
126 2.957072 5 C s 159 -2.875694 6 C s
213 -2.386959 8 C s 217 1.954310 8 C s
97 -1.845009 4 C s 156 1.834079 6 C px
157 -1.688443 6 C py 186 1.683039 7 C py
Vector 353 Occ=0.000000D+00 E= 1.799960D+01
MO Center= -1.5D+00, 1.4D+00, -9.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 6.519284 2 O s 39 6.302338 2 O s
238 3.800119 9 O s 242 3.458018 9 O s
50 -2.890176 2 O dyy 47 -2.856159 2 O dxx
52 -2.866643 2 O dzz 53 -2.538130 2 O dxx
58 -2.501246 2 O dzz 56 -2.425216 2 O dyy
Vector 354 Occ=0.000000D+00 E= 1.814245D+01
MO Center= -1.8D+00, 9.7D-03, -1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.648319 9 O s 238 6.326183 9 O s
213 4.874599 8 C s 39 -4.762725 2 O s
68 -4.444944 3 C s 184 -3.879878 7 C s
35 -3.641000 2 O s 214 3.072374 8 C px
97 3.047416 4 C s 72 -3.000399 3 C s
Vector 355 Occ=0.000000D+00 E= 3.489092D+01
MO Center= 4.1D-01, 1.0D-01, 2.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.316473 5 C s 126 3.212031 5 C s
180 3.175502 7 C s 68 3.103869 3 C s
213 3.117857 8 C s 184 2.934676 7 C s
93 2.737342 4 C s 10 2.632725 1 C s
97 2.522531 4 C s 151 2.255483 6 C s
Vector 356 Occ=0.000000D+00 E= 3.550997D+01
MO Center= -2.4D+00, 1.7D+00, -1.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.651413 1 C s 6 4.583669 1 C s
2 -4.364827 1 C s 27 -3.348701 1 C dyy
29 -3.235222 1 C dzz 24 -3.186047 1 C dxx
18 -2.671201 1 C dxx 21 -2.677749 1 C dyy
23 -2.679656 1 C dzz 1 2.444833 1 C s
Vector 357 Occ=0.000000D+00 E= 3.595650D+01
MO Center= 5.6D-01, -2.1D-01, 3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.798137 5 C s 184 -4.723168 7 C s
122 4.041303 5 C s 180 -4.014442 7 C s
118 -3.167140 5 C s 176 3.086310 7 C s
72 2.673838 3 C s 10 -2.517805 1 C s
201 2.421633 7 C dyy 140 -2.368736 5 C dxx
Vector 358 Occ=0.000000D+00 E= 3.601604D+01
MO Center= -2.0D-01, 5.4D-01, -9.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.944224 8 C s 97 -5.084786 4 C s
93 -3.966874 4 C s 209 3.694513 8 C s
184 -3.447438 7 C s 205 -3.255533 8 C s
89 3.114104 4 C s 126 3.043913 5 C s
114 2.597698 4 C dyy 227 -2.556472 8 C dxx
Vector 359 Occ=0.000000D+00 E= 3.625840D+01
MO Center= -1.2D-01, 6.6D-01, -5.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.550462 3 C s 159 -6.046663 6 C s
64 4.202740 3 C s 155 3.913489 6 C s
60 -3.833616 3 C s 97 -3.417399 4 C s
217 3.355405 8 C s 85 -3.311372 3 C dyy
74 3.053152 3 C py 82 -3.034564 3 C dxx
Vector 360 Occ=0.000000D+00 E= 3.632248D+01
MO Center= 5.8D-01, -2.4D-01, 3.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.174229 6 C s 151 4.954049 6 C s
72 -3.659516 3 C s 147 -3.648626 6 C s
217 3.633182 8 C s 159 -2.682421 6 C s
209 -2.664696 8 C s 172 -2.566707 6 C dyy
169 -2.495643 6 C dxx 93 -2.456006 4 C s
Vector 361 Occ=0.000000D+00 E= 3.666534D+01
MO Center= 6.9D-02, 1.8D-01, 5.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.216133 8 C s 97 4.392581 4 C s
184 -4.144464 7 C s 68 -4.094811 3 C s
126 -3.546794 5 C s 155 3.218710 6 C s
159 -3.232826 6 C s 93 2.997820 4 C s
209 2.852196 8 C s 180 -2.710593 7 C s
Vector 362 Occ=0.000000D+00 E= 6.775687D+01
MO Center= -1.8D+00, 1.8D-01, -1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.577840 9 O s 238 4.228502 9 O s
39 3.651993 2 O s 234 -3.626782 9 O s
35 2.957245 2 O s 31 -2.443704 2 O s
233 2.256720 9 O s 213 2.227783 8 C s
261 -2.215476 9 O dzz 256 -2.203869 9 O dxx
Vector 363 Occ=0.000000D+00 E= 6.852684D+01
MO Center= -1.5D+00, 1.3D+00, -9.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.314176 2 O s 242 -5.608548 9 O s
213 -5.175709 8 C s 68 4.966531 3 C s
35 4.257871 2 O s 184 4.095184 7 C s
31 -3.682189 2 O s 70 -3.501311 3 C py
72 3.356513 3 C s 97 -3.267805 4 C s
Vector 364 Occ=0.000000D+00 E= 1.947622D+02
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 1.950479 10 S s 264 -1.742754 10 S s
262 -1.553833 10 S s 266 1.199208 10 S s
267 1.059318 10 S s 265 0.835852 10 S s
160 -0.743934 6 C px 274 0.730296 10 S s
161 0.640364 6 C py 287 -0.609252 10 S dxx
center of mass
--------------
x = 0.05368942 y = -0.04973100 z = 0.01269150
moments of inertia (a.u.)
------------------
1849.598263479988 898.951331187314 -929.412033676427
898.951331187314 2131.219481456700 508.838953401223
-929.412033676427 508.838953401223 2848.104970786683
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -41.000000 -41.000000 81.000000
1 1 0 0 0.424468 0.240973 0.240973 -0.057479
1 0 1 0 0.634605 0.364885 0.364885 -0.095165
1 0 0 1 0.593827 0.393705 0.393705 -0.193582
2 2 0 0 -65.888104 -454.403473 -454.403473 842.918842
2 1 1 0 1.983411 241.161798 241.161798 -480.340186
2 1 0 1 -6.948471 -254.409201 -254.409201 501.869932
2 0 2 0 -59.744454 -379.946380 -379.946380 700.148306
2 0 1 1 -0.907495 137.515735 137.515735 -275.938964
2 0 0 2 -57.849995 -184.877853 -184.877853 311.905712
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 17
No. of electrons : 82
Alpha electrons : 41
Beta electrons : 41
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 368
number of shells: 156
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 17.0 434
S 1.00 88 21.0 590
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 844
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931841 3.666617 -2.856185 -0.000087 -0.000259 -0.000246
2 O -2.580729 4.067762 -1.611148 -0.000372 0.000072 0.000068
3 C -1.165326 2.065901 -0.671320 0.000128 0.000163 0.000201
4 C 0.933311 2.786884 0.708242 0.000027 0.000026 0.000080
5 C 2.626430 1.034892 1.748078 0.000295 -0.000071 -0.000007
6 C 2.154148 -1.515046 1.322118 0.000274 0.000080 0.000072
7 C 0.063733 -2.290502 -0.060949 -0.000083 0.000018 -0.000011
8 C -1.751633 -0.577881 -1.118042 0.000270 0.000364 0.000464
9 O -3.664362 -1.336396 -2.360838 -0.000526 -0.000104 0.000086
10 S 4.432958 -3.790130 2.473314 0.000065 -0.000064 -0.000045
11 H -5.629951 5.564745 -3.274929 -0.000019 -0.000072 -0.000131
12 H -6.284373 2.671533 -1.666217 -0.000162 0.000007 -0.000376
13 H -4.713196 2.589919 -4.592880 0.000098 0.000022 -0.000112
14 H 1.245971 4.792835 0.982236 0.000085 0.000011 0.000076
15 H 4.223527 1.648045 2.861686 0.000130 -0.000054 0.000069
16 H -0.260296 -4.273666 -0.437348 -0.000061 0.000109 0.000086
17 H 2.821309 -5.322629 3.705078 -0.000062 -0.000250 -0.000275
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 68.33 |
----------------------------------------
| WALL | 0.04 | 68.40 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -819.79162127 -1.6D-05 0.00053 0.00018 0.00089 0.00244 2723.4
ok ok
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 17
No. of electrons : 82
Alpha electrons : 41
Beta electrons : 41
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 368
number of shells: 156
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 17.0 434
S 1.00 88 21.0 590
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 844
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11625E-07
Largest S eigenvalue : 9.16627E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.12D-07 1.84D-06 6.36D-06 9.17D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Time after variat. SCF: 2727.4
Time prior to 1st pass: 2727.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249494
Stack Space remaining (MW): 62.26 62256812
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -819.7916231291 -1.39D+03 4.91D-05 9.48D-06 2755.6
d= 0,ls=0.0,diis 2 -819.7916242338 -1.10D-06 7.03D-06 1.50D-06 2783.8
d= 0,ls=0.0,diis 3 -819.7916241085 1.25D-07 7.96D-06 2.78D-06 2811.3
Total DFT energy = -819.791624108534
One electron energy = -2261.716463089210
Coulomb energy = 958.939907939702
Exchange-Corr. energy = -83.773140444317
Nuclear repulsion energy = 566.758071485291
Numeric. integr. density = 81.999931226063
Total iterative time = 83.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-8.871722D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 0.654154 10 S s 262 0.410929 10 S s
Vector 2 Occ=2.000000D+00 E=-1.900395D+01
MO Center= -1.4D+00, 2.2D+00, -8.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552752 2 O s 31 0.463121 2 O s
39 0.044743 2 O s
Vector 3 Occ=2.000000D+00 E=-1.889066D+01
MO Center= -1.9D+00, -7.1D-01, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.552712 9 O s 234 0.463250 9 O s
242 0.047342 9 O s 213 0.026268 8 C s
Vector 4 Occ=2.000000D+00 E=-1.007857D+01
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565260 1 C s 2 0.453123 1 C s
10 0.079637 1 C s 6 0.027181 1 C s
Vector 5 Occ=2.000000D+00 E=-1.006688D+01
MO Center= -6.2D-01, 1.1D+00, -3.6D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564758 3 C s 60 0.452273 3 C s
68 0.063896 3 C s 64 0.031612 3 C s
Vector 6 Occ=2.000000D+00 E=-1.006249D+01
MO Center= -9.3D-01, -3.0D-01, -5.9D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.564763 8 C s 205 0.452486 8 C s
213 0.050503 8 C s 209 0.034539 8 C s
Vector 7 Occ=2.000000D+00 E=-1.005445D+01
MO Center= 1.1D+00, -8.0D-01, 7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565248 6 C s 147 0.452662 6 C s
155 0.051023 6 C s 159 -0.038196 6 C s
151 0.035966 6 C s 217 0.030211 8 C s
Vector 8 Occ=2.000000D+00 E=-1.002064D+01
MO Center= 5.0D-01, 1.5D+00, 3.8D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564122 4 C s 89 0.451882 4 C s
97 0.039797 4 C s 93 0.037436 4 C s
117 0.034174 5 C s 118 0.027471 5 C s
184 0.027039 7 C s
Vector 9 Occ=2.000000D+00 E=-1.001622D+01
MO Center= 1.4D+00, 5.5D-01, 9.2D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564125 5 C s 118 0.451925 5 C s
126 0.045230 5 C s 122 0.037429 5 C s
88 -0.034296 4 C s 89 -0.027366 4 C s
Vector 10 Occ=2.000000D+00 E=-1.000309D+01
MO Center= 3.4D-02, -1.2D+00, -3.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565146 7 C s 176 0.452774 7 C s
184 0.040468 7 C s 180 0.036979 7 C s
Vector 11 Occ=2.000000D+00 E=-7.803333D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 0.589677 10 S s 264 0.521145 10 S s
263 -0.320505 10 S s 262 -0.119587 10 S s
266 0.027897 10 S s
Vector 12 Occ=2.000000D+00 E=-5.766978D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.583347 10 S py 273 -0.393820 10 S pz
269 0.311682 10 S py 270 -0.210391 10 S pz
271 0.067387 10 S px 279 0.051005 10 S py
268 0.035949 10 S px 280 -0.034196 10 S pz
Vector 13 Occ=2.000000D+00 E=-5.763398D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.698916 10 S px 268 0.373571 10 S px
272 -0.102286 10 S py 278 0.060389 10 S px
269 -0.054712 10 S py 273 -0.032229 10 S pz
Vector 14 Occ=2.000000D+00 E=-5.757483D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.586667 10 S pz 272 0.386345 10 S py
270 0.313703 10 S pz 269 0.206605 10 S py
271 0.083557 10 S px 280 0.049040 10 S pz
268 0.044694 10 S px 279 0.032460 10 S py
Vector 15 Occ=2.000000D+00 E=-9.046726D-01
MO Center= -1.4D+00, 1.9D+00, -8.6D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.504082 2 O s 39 0.329689 2 O s
31 -0.169233 2 O s 64 0.124539 3 C s
6 0.112296 1 C s 30 -0.109569 2 O s
68 0.095507 3 C s 97 -0.066993 4 C s
37 -0.064835 2 O py 209 0.063823 8 C s
Vector 16 Occ=2.000000D+00 E=-8.092706D-01
MO Center= -1.6D+00, -5.2D-01, -1.0D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.457874 9 O s 242 0.363307 9 O s
209 0.203011 8 C s 213 0.162153 8 C s
234 -0.159161 9 O s 233 -0.103196 9 O s
68 -0.096537 3 C s 205 -0.096427 8 C s
180 0.084431 7 C s 39 -0.082832 2 O s
Vector 17 Occ=2.000000D+00 E=-6.962638D-01
MO Center= 7.3D-01, -1.6D-01, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.280541 6 C s 122 0.226121 5 C s
93 0.198359 4 C s 266 0.189868 10 S s
180 0.165540 7 C s 64 0.133564 3 C s
265 -0.105902 10 S s 242 -0.103420 9 O s
147 -0.101965 6 C s 238 -0.099004 9 O s
Vector 18 Occ=2.000000D+00 E=-6.327319D-01
MO Center= 5.7D-01, -1.1D-01, 3.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.365222 10 S s 93 -0.217752 4 C s
64 -0.208716 3 C s 265 -0.199020 10 S s
267 0.170161 10 S s 151 0.161919 6 C s
6 0.139874 1 C s 68 -0.126633 3 C s
264 -0.122651 10 S s 155 0.088564 6 C s
Vector 19 Occ=2.000000D+00 E=-5.787994D-01
MO Center= -3.6D-01, 4.5D-01, -1.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.337701 10 S s 6 -0.288125 1 C s
265 -0.181223 10 S s 267 0.159938 10 S s
122 -0.156738 5 C s 64 0.135905 3 C s
36 0.112978 2 O px 264 -0.111505 10 S s
2 0.103273 1 C s 10 -0.100941 1 C s
Vector 20 Occ=2.000000D+00 E=-5.654529D-01
MO Center= 2.9D-01, -2.2D-01, 1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.302308 7 C s 122 -0.224266 5 C s
209 0.191546 8 C s 93 -0.176459 4 C s
184 0.165951 7 C s 238 -0.139605 9 O s
242 -0.129873 9 O s 266 -0.129047 10 S s
176 -0.114077 7 C s 97 -0.105820 4 C s
Vector 21 Occ=2.000000D+00 E=-5.185654D-01
MO Center= -5.3D-01, 5.8D-01, -2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.265896 1 C s 266 0.232208 10 S s
64 0.176132 3 C s 151 -0.174429 6 C s
35 -0.172756 2 O s 122 -0.142758 5 C s
39 -0.131407 2 O s 93 0.124848 4 C s
265 -0.122547 10 S s 209 0.112426 8 C s
Vector 22 Occ=2.000000D+00 E=-4.492041D-01
MO Center= 1.0D-02, 3.4D-01, 2.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.223803 4 C s 180 0.196953 7 C s
64 -0.156760 3 C s 209 -0.146107 8 C s
211 -0.129963 8 C py 122 -0.111079 5 C s
66 0.106247 3 C py 97 0.104968 4 C s
330 0.103961 14 H s 124 0.090783 5 C py
Vector 23 Occ=2.000000D+00 E=-4.200423D-01
MO Center= -2.8D-01, 2.9D-01, -1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.221824 6 C s 209 -0.201130 8 C s
266 -0.128722 10 S s 122 -0.125782 5 C s
64 0.120258 3 C s 6 0.116048 1 C s
181 0.113801 7 C px 238 0.106679 9 O s
36 0.103321 2 O px 66 0.099162 3 C py
Vector 24 Occ=2.000000D+00 E=-3.691618D-01
MO Center= -4.0D-01, 8.5D-01, -2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.131088 2 O px 37 -0.126151 2 O py
340 0.126702 15 H s 122 0.107582 5 C s
41 -0.106055 2 O py 184 0.103693 7 C s
65 -0.100115 3 C px 40 0.097199 2 O px
151 -0.097175 6 C s 339 0.096622 15 H s
Vector 25 Occ=2.000000D+00 E=-3.386675D-01
MO Center= -4.9D-01, 6.6D-01, -2.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.123273 2 O py 8 0.118647 1 C py
181 -0.113270 7 C px 211 -0.113088 8 C py
124 -0.110424 5 C py 300 0.108120 11 H s
152 0.106610 6 C px 41 0.103340 2 O py
94 -0.102601 4 C px 159 0.099209 6 C s
Vector 26 Occ=2.000000D+00 E=-3.208169D-01
MO Center= 7.2D-01, -2.9D-01, 5.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 0.207171 10 S py 283 -0.147725 10 S pz
360 -0.142841 17 H s 153 -0.128782 6 C py
95 0.123736 4 C py 279 0.116213 10 S py
213 0.111346 8 C s 330 0.102636 14 H s
359 -0.095235 17 H s 122 -0.094417 5 C s
Vector 27 Occ=2.000000D+00 E=-3.171950D-01
MO Center= -2.1D+00, 1.7D+00, -1.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.223526 1 C pz 38 0.176005 2 O pz
5 0.157666 1 C pz 42 0.152193 2 O pz
320 -0.143541 13 H s 310 0.139762 12 H s
13 0.131102 1 C pz 36 -0.128041 2 O px
34 0.120344 2 O pz 319 -0.111042 13 H s
Vector 28 Occ=2.000000D+00 E=-2.857688D-01
MO Center= -9.4D-01, 8.9D-01, -5.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190765 1 C py 300 0.161715 11 H s
4 0.135733 1 C py 299 0.123611 11 H s
12 0.115323 1 C py 211 0.113665 8 C py
301 0.097412 11 H s 181 0.096223 7 C px
281 -0.093534 10 S px 266 -0.092260 10 S s
Vector 29 Occ=2.000000D+00 E=-2.770709D-01
MO Center= 7.8D-02, 1.9D-01, 5.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.180068 7 C py 95 0.165939 4 C py
64 -0.151084 3 C s 209 0.150756 8 C s
350 -0.138690 16 H s 330 0.134676 14 H s
178 0.126821 7 C py 186 0.122921 7 C py
91 0.116905 4 C py 242 -0.116943 9 O s
Vector 30 Occ=2.000000D+00 E=-2.587853D-01
MO Center= 8.6D-01, -7.1D-02, 5.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.165771 10 S px 266 0.163136 10 S s
267 0.162358 10 S s 283 -0.145581 10 S pz
360 -0.134569 17 H s 94 0.132553 4 C px
125 -0.124750 5 C pz 95 -0.111115 4 C py
124 0.098567 5 C py 90 0.094004 4 C px
Vector 31 Occ=2.000000D+00 E=-2.448034D-01
MO Center= -2.5D-01, -5.1D-01, -1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.187811 9 O s 239 -0.158476 9 O px
238 0.156412 9 O s 210 0.150840 8 C px
182 0.138231 7 C py 123 0.121992 5 C px
241 -0.121588 9 O pz 243 -0.119355 9 O px
281 0.116855 10 S px 235 -0.112998 9 O px
Vector 32 Occ=2.000000D+00 E=-2.301431D-01
MO Center= -4.4D-01, 2.8D-01, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.149277 8 C pz 96 0.119555 4 C pz
9 -0.117648 1 C pz 67 0.116139 3 C pz
65 -0.102061 3 C px 208 0.098469 8 C pz
360 -0.097148 17 H s 38 0.087863 2 O pz
266 0.087613 10 S s 5 -0.085078 1 C pz
Vector 33 Occ=2.000000D+00 E=-2.105308D-01
MO Center= -3.9D-01, 4.7D-01, -2.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.273698 3 C s 217 -0.190253 8 C s
281 0.173247 10 S px 37 -0.155386 2 O py
153 0.144934 6 C py 41 -0.140127 2 O py
8 0.121988 1 C py 124 -0.119939 5 C py
242 0.119376 9 O s 188 -0.118381 7 C s
Vector 34 Occ=2.000000D+00 E=-2.018430D-01
MO Center= 4.0D-01, -7.2D-01, 1.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.249378 10 S px 159 -0.161562 6 C s
278 0.138524 10 S px 210 -0.135806 8 C px
282 -0.135039 10 S py 239 0.128576 9 O px
284 0.125097 10 S px 217 0.120363 8 C s
242 -0.116977 9 O s 154 -0.114104 6 C pz
Vector 35 Occ=2.000000D+00 E=-1.899064D-01
MO Center= -9.8D-01, 9.3D-01, -6.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.278761 3 C s 217 0.272188 8 C s
37 0.257327 2 O py 41 0.231935 2 O py
33 0.177824 2 O py 159 -0.157338 6 C s
39 0.154276 2 O s 188 0.153397 7 C s
211 0.132572 8 C py 66 -0.129390 3 C py
Vector 36 Occ=2.000000D+00 E=-1.776809D-01
MO Center= -1.0D+00, 7.6D-01, -6.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.244723 2 O pz 42 0.230065 2 O pz
34 0.168116 2 O pz 241 -0.127903 9 O pz
159 -0.123826 6 C s 245 -0.112110 9 O pz
320 0.109254 13 H s 36 -0.108135 2 O px
217 0.103093 8 C s 281 -0.102329 10 S px
Vector 37 Occ=2.000000D+00 E=-1.632109D-01
MO Center= 1.6D-01, -4.8D-01, 1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 -0.175763 9 O pz 159 0.160145 6 C s
245 -0.160209 9 O pz 212 -0.142826 8 C pz
283 0.137525 10 S pz 125 0.133668 5 C pz
239 0.127432 9 O px 237 -0.120818 9 O pz
154 0.114150 6 C pz 243 0.110566 9 O px
Vector 38 Occ=2.000000D+00 E=-1.215966D-01
MO Center= 1.5D+00, -9.5D-01, 9.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.511712 6 C s 283 0.381360 10 S pz
101 -0.276454 4 C s 132 0.263762 5 C py
282 0.256803 10 S py 286 0.247384 10 S pz
217 -0.232072 8 C s 280 0.188851 10 S pz
102 -0.187891 4 C px 285 0.181642 10 S py
Vector 39 Occ=2.000000D+00 E=-7.624438D-02
MO Center= 4.4D-01, -1.7D-01, 2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.355000 6 C s 217 -0.214873 8 C s
101 -0.207062 4 C s 102 -0.207210 4 C px
283 0.190075 10 S pz 132 0.188937 5 C py
96 0.164080 4 C pz 183 -0.162602 7 C pz
274 0.156212 10 S s 154 -0.152044 6 C pz
Vector 40 Occ=2.000000D+00 E=-6.102719D-02
MO Center= -1.6D+00, -5.2D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.437860 3 C s 217 -0.438283 8 C s
240 -0.363627 9 O py 244 -0.363484 9 O py
159 0.330100 6 C s 188 -0.258907 7 C s
236 -0.254817 9 O py 219 -0.165610 8 C py
215 0.158812 8 C py 248 -0.116384 9 O py
Vector 41 Occ=2.000000D+00 E=-2.071080D-02
MO Center= -4.8D-01, 1.7D-02, -3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 0.250190 10 S s 241 -0.210081 9 O pz
245 -0.203895 9 O pz 160 -0.201135 6 C px
161 0.176610 6 C py 73 -0.173185 3 C px
125 -0.151519 5 C pz 129 -0.151256 5 C pz
187 0.149630 7 C pz 67 0.148422 3 C pz
Vector 42 Occ=0.000000D+00 E= 9.445200D-02
MO Center= 5.9D-01, -4.7D-01, 1.1D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.649597 6 C s 274 5.525950 10 S s
217 -4.961561 8 C s 14 3.886424 1 C s
74 -3.321919 3 C py 161 3.029039 6 C py
160 -2.864621 6 C px 342 -2.594581 15 H s
103 2.579225 4 C py 72 2.233668 3 C s
Vector 43 Occ=0.000000D+00 E= 9.732530D-02
MO Center= -1.8D+00, 1.4D+00, -6.0D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.396018 1 C s 302 -3.011804 11 H s
274 -2.597746 10 S s 72 -2.404210 3 C s
217 1.668790 8 C s 362 1.600023 17 H s
332 -1.351998 14 H s 103 1.299256 4 C py
188 1.237008 7 C s 219 1.032456 8 C py
Vector 44 Occ=0.000000D+00 E= 1.076789D-01
MO Center= 1.5D+00, 1.8D+00, 1.2D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.321386 3 C s 217 -6.431162 8 C s
159 5.843436 6 C s 342 -4.399628 15 H s
332 -3.748125 14 H s 103 3.355689 4 C py
131 3.289759 5 C px 188 -3.121093 7 C s
160 -2.663106 6 C px 74 -2.593951 3 C py
Vector 45 Occ=0.000000D+00 E= 1.230194D-01
MO Center= 2.3D+00, -2.1D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 3.191270 10 S s 342 -2.554940 15 H s
275 -1.699513 10 S px 131 1.655010 5 C px
188 -1.615176 7 C s 276 1.556405 10 S py
217 -1.479636 8 C s 132 1.387906 5 C py
352 1.361695 16 H s 133 1.270017 5 C pz
Vector 46 Occ=0.000000D+00 E= 1.282280D-01
MO Center= -9.6D-01, 1.7D+00, -3.6D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.877490 1 C s 342 -4.448553 15 H s
332 4.175658 14 H s 274 -3.843529 10 S s
302 3.538872 11 H s 159 3.415746 6 C s
73 3.007752 3 C px 16 -2.898796 1 C py
312 -2.890880 12 H s 131 2.522204 5 C px
Vector 47 Occ=0.000000D+00 E= 1.318638D-01
MO Center= 3.1D-01, -1.1D+00, -2.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.321010 6 C s 352 -6.057967 16 H s
190 -5.433712 7 C py 103 4.562109 4 C py
274 4.519499 10 S s 161 4.410422 6 C py
332 -3.931614 14 H s 342 3.669103 15 H s
217 -3.412961 8 C s 131 -3.136464 5 C px
Vector 48 Occ=0.000000D+00 E= 1.377807D-01
MO Center= -1.5D+00, 8.0D-01, 6.8D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.708503 6 C s 274 -4.326819 10 S s
302 -4.073130 11 H s 312 4.063422 12 H s
332 3.462516 14 H s 16 2.562840 1 C py
14 -2.246652 1 C s 160 2.202663 6 C px
103 -2.174326 4 C py 352 -2.182640 16 H s
Vector 49 Occ=0.000000D+00 E= 1.424145D-01
MO Center= -2.2D+00, 9.7D-01, -2.4D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 4.762146 13 H s 159 2.446598 6 C s
312 -2.153525 12 H s 274 -2.045820 10 S s
302 -1.922551 11 H s 14 -1.710027 1 C s
72 1.706633 3 C s 332 1.640087 14 H s
217 -1.433041 8 C s 16 1.280462 1 C py
Vector 50 Occ=0.000000D+00 E= 1.503566D-01
MO Center= 1.5D+00, -6.2D-01, 1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.846832 5 C px 342 -1.427190 15 H s
275 1.195579 10 S px 332 1.170796 14 H s
322 1.107141 13 H s 160 -0.989057 6 C px
72 0.956675 3 C s 103 -0.775695 4 C py
104 0.688825 4 C pz 102 -0.662002 4 C px
Vector 51 Occ=0.000000D+00 E= 1.544437D-01
MO Center= 7.8D-01, -1.3D+00, 2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.816605 6 C s 352 -6.427183 16 H s
274 5.265272 10 S s 190 -4.700758 7 C py
161 4.421874 6 C py 132 4.370584 5 C py
101 -4.275835 4 C s 130 4.242322 5 C s
102 -3.699536 4 C px 160 -3.500824 6 C px
Vector 52 Occ=0.000000D+00 E= 1.608807D-01
MO Center= -9.7D-01, 1.3D+00, -4.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.055888 3 C s 217 -4.917654 8 C s
14 -2.815162 1 C s 188 -2.762325 7 C s
101 2.472730 4 C s 332 2.407357 14 H s
73 -2.114460 3 C px 15 -2.043706 1 C px
131 1.921269 5 C px 130 -1.906447 5 C s
Vector 53 Occ=0.000000D+00 E= 1.710226D-01
MO Center= 8.1D-01, -5.4D-01, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.029875 10 S s 161 5.540427 6 C py
160 -5.468536 6 C px 217 -4.422192 8 C s
162 -3.485035 6 C pz 342 -3.317673 15 H s
188 -2.715619 7 C s 133 2.127234 5 C pz
190 -1.998435 7 C py 72 1.927649 3 C s
Vector 54 Occ=0.000000D+00 E= 1.804293D-01
MO Center= 1.9D+00, -1.0D+00, 1.3D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.545455 8 C s 342 6.510036 15 H s
274 -5.109987 10 S s 160 5.010596 6 C px
159 -4.803569 6 C s 188 4.545676 7 C s
72 -4.505338 3 C s 131 -4.072906 5 C px
332 -3.831781 14 H s 132 -3.403703 5 C py
Vector 55 Occ=0.000000D+00 E= 1.903876D-01
MO Center= 5.6D-01, -1.7D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.025097 8 C s 74 7.951002 3 C py
159 -6.526985 6 C s 14 -5.404829 1 C s
103 -5.366634 4 C py 274 -4.342319 10 S s
161 -4.233592 6 C py 160 4.199700 6 C px
131 -3.863706 5 C px 188 3.857125 7 C s
Vector 56 Occ=0.000000D+00 E= 1.916572D-01
MO Center= -1.1D-01, 5.1D-01, 5.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.458100 10 S s 161 6.368382 6 C py
160 -4.864611 6 C px 72 -4.108979 3 C s
159 -3.389765 6 C s 275 -3.259455 10 S px
312 -3.044513 12 H s 101 -2.845260 4 C s
322 2.771842 13 H s 162 -2.236859 6 C pz
Vector 57 Occ=0.000000D+00 E= 2.017986D-01
MO Center= -4.3D-01, 2.0D-01, -3.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 17.586069 10 S s 159 -10.397331 6 C s
161 7.018662 6 C py 160 -5.721643 6 C px
162 -4.247130 6 C pz 275 -4.126264 10 S px
362 -3.971799 17 H s 74 3.570957 3 C py
322 -3.555257 13 H s 312 3.452405 12 H s
Vector 58 Occ=0.000000D+00 E= 2.075942D-01
MO Center= 1.1D+00, -7.1D-01, 9.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 18.242759 10 S s 217 -10.478708 8 C s
160 -8.986701 6 C px 161 7.867672 6 C py
188 -7.049255 7 C s 72 6.164978 3 C s
162 -5.241710 6 C pz 275 -4.970098 10 S px
362 -4.086812 17 H s 74 -3.304040 3 C py
Vector 59 Occ=0.000000D+00 E= 2.128307D-01
MO Center= -7.2D-01, 1.8D-01, -2.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.047575 8 C s 72 -9.236038 3 C s
188 6.560423 7 C s 219 5.578599 8 C py
74 4.745406 3 C py 159 -4.749734 6 C s
302 -3.988342 11 H s 274 -3.927386 10 S s
130 3.456438 5 C s 160 2.895975 6 C px
Vector 60 Occ=0.000000D+00 E= 2.166123D-01
MO Center= 6.3D-01, 1.5D+00, 6.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.313199 6 C s 217 -26.891286 8 C s
72 22.259253 3 C s 74 -13.754458 3 C py
188 -12.350675 7 C s 103 9.443177 4 C py
160 -8.092457 6 C px 219 -6.449667 8 C py
342 -6.419381 15 H s 14 6.195284 1 C s
Vector 61 Occ=0.000000D+00 E= 2.190826D-01
MO Center= -2.8D-01, -2.5D-01, 5.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.123595 8 C s 159 -12.787436 6 C s
72 -9.992214 3 C s 274 -9.465712 10 S s
188 9.190613 7 C s 160 7.329815 6 C px
74 6.851969 3 C py 161 -5.579574 6 C py
14 5.389709 1 C s 219 5.232681 8 C py
Vector 62 Occ=0.000000D+00 E= 2.229895D-01
MO Center= 6.6D-01, 4.6D-02, -3.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.940501 6 C s 217 -13.771853 8 C s
274 12.296501 10 S s 14 12.074774 1 C s
101 -11.872891 4 C s 132 10.294391 5 C py
74 -10.120583 3 C py 102 -9.797705 4 C px
161 8.092831 6 C py 160 -6.731553 6 C px
Vector 63 Occ=0.000000D+00 E= 2.294161D-01
MO Center= -8.8D-01, -1.4D-02, -5.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.706730 1 C s 217 6.488149 8 C s
159 -5.401107 6 C s 72 -5.120963 3 C s
103 -4.330385 4 C py 322 -3.934347 13 H s
246 -3.498791 9 O s 332 3.513287 14 H s
218 -3.335069 8 C px 342 3.216403 15 H s
Vector 64 Occ=0.000000D+00 E= 2.363074D-01
MO Center= 6.2D-02, 3.8D-01, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.685944 6 C s 217 -14.546727 8 C s
74 -7.788748 3 C py 132 5.946851 5 C py
72 5.830845 3 C s 188 -5.840104 7 C s
101 -5.575463 4 C s 131 -4.717156 5 C px
73 -3.849162 3 C px 312 3.741989 12 H s
Vector 65 Occ=0.000000D+00 E= 2.413434D-01
MO Center= -2.9D-01, -6.8D-01, 4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.182499 6 C s 74 -8.680714 3 C py
217 -8.704715 8 C s 190 -8.115423 7 C py
352 -7.937223 16 H s 274 5.634643 10 S s
101 -4.604347 4 C s 132 3.788722 5 C py
161 3.484362 6 C py 189 -3.472197 7 C px
Vector 66 Occ=0.000000D+00 E= 2.479326D-01
MO Center= 4.2D-01, 8.5D-01, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.265495 6 C s 101 -6.407728 4 C s
131 -5.985872 5 C px 103 5.649125 4 C py
14 -5.088905 1 C s 132 4.717342 5 C py
104 -4.632312 4 C pz 217 -4.642968 8 C s
332 -3.877047 14 H s 73 -3.642305 3 C px
Vector 67 Occ=0.000000D+00 E= 2.500600D-01
MO Center= -4.2D-01, 1.2D+00, 2.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.832342 10 S s 14 -12.583680 1 C s
72 9.923901 3 C s 217 -9.367774 8 C s
161 9.238433 6 C py 160 -8.909388 6 C px
73 -8.542484 3 C px 103 6.953621 4 C py
342 6.765995 15 H s 188 -5.875954 7 C s
Vector 68 Occ=0.000000D+00 E= 2.555868D-01
MO Center= 2.3D-01, -1.4D-01, -6.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.280647 6 C s 72 -9.092137 3 C s
101 -8.862922 4 C s 132 8.746616 5 C py
160 7.715612 6 C px 274 -7.603997 10 S s
190 7.370009 7 C py 352 6.574500 16 H s
162 5.699956 6 C pz 161 -5.500065 6 C py
Vector 69 Occ=0.000000D+00 E= 2.613750D-01
MO Center= -8.6D-01, 7.1D-01, -2.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.437511 3 C s 14 -7.831936 1 C s
16 6.349569 1 C py 302 -6.260654 11 H s
103 -5.611938 4 C py 332 5.589991 14 H s
352 -5.400735 16 H s 131 5.141873 5 C px
217 -5.028164 8 C s 101 4.846540 4 C s
Vector 70 Occ=0.000000D+00 E= 2.679402D-01
MO Center= 2.1D-01, 5.2D-01, 1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 49.900153 3 C s 159 -42.597157 6 C s
101 36.338540 4 C s 130 -27.859516 5 C s
132 -27.588718 5 C py 102 25.175016 4 C px
188 -14.599352 7 C s 104 14.304150 4 C pz
131 11.728083 5 C px 160 -11.685796 6 C px
Vector 71 Occ=0.000000D+00 E= 2.722588D-01
MO Center= 2.6D-01, -5.3D-01, 5.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.875348 3 C s 217 -18.663170 8 C s
274 12.671364 10 S s 188 -11.987728 7 C s
101 7.016571 4 C s 130 -6.778994 5 C s
161 6.517503 6 C py 190 -6.461822 7 C py
162 -6.178803 6 C pz 160 -5.797062 6 C px
Vector 72 Occ=0.000000D+00 E= 2.778036D-01
MO Center= -6.5D-01, 1.0D+00, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.432332 6 C s 217 -27.401818 8 C s
132 15.212437 5 C py 72 12.792469 3 C s
101 -11.934679 4 C s 188 -11.700438 7 C s
102 -10.927461 4 C px 274 8.639434 10 S s
73 -8.509713 3 C px 104 -7.758819 4 C pz
Vector 73 Occ=0.000000D+00 E= 2.795253D-01
MO Center= 1.2D-01, -7.0D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.007344 3 C s 217 -8.666118 8 C s
160 -7.239301 6 C px 188 -5.152050 7 C s
274 5.058217 10 S s 190 -4.213722 7 C py
352 -4.078709 16 H s 101 3.367008 4 C s
161 3.217740 6 C py 322 -3.178698 13 H s
Vector 74 Occ=0.000000D+00 E= 2.864581D-01
MO Center= -1.0D-01, 2.4D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.869417 3 C s 217 -12.010043 8 C s
188 -8.304213 7 C s 130 -7.024138 5 C s
75 -6.811922 3 C pz 104 6.507367 4 C pz
274 6.301820 10 S s 219 -5.699838 8 C py
190 4.478622 7 C py 101 4.196587 4 C s
Vector 75 Occ=0.000000D+00 E= 2.907007D-01
MO Center= -9.5D-01, 8.0D-01, -5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.186061 3 C s 217 -18.136462 8 C s
188 -10.368346 7 C s 130 -8.689954 5 C s
132 -7.786743 5 C py 74 -7.553965 3 C py
101 7.487374 4 C s 159 6.513369 6 C s
219 -6.378632 8 C py 14 4.834423 1 C s
Vector 76 Occ=0.000000D+00 E= 2.980978D-01
MO Center= -5.5D-03, 5.3D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.205200 6 C s 72 16.467566 3 C s
101 11.829278 4 C s 130 -10.103960 5 C s
103 -9.867501 4 C py 219 -7.847107 8 C py
74 7.049378 3 C py 160 -6.837398 6 C px
102 6.625334 4 C px 274 6.076216 10 S s
Vector 77 Occ=0.000000D+00 E= 3.033615D-01
MO Center= -1.0D+00, 3.3D-01, -4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 6.967931 8 C pz 162 6.281883 6 C pz
191 -6.260513 7 C pz 75 -6.090729 3 C pz
104 5.034894 4 C pz 274 -4.939597 10 S s
322 4.951299 13 H s 73 4.571662 3 C px
132 -4.180729 5 C py 190 -3.789635 7 C py
Vector 78 Occ=0.000000D+00 E= 3.147022D-01
MO Center= -8.6D-01, 1.2D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.290759 3 C s 217 -5.998726 8 C s
274 4.597568 10 S s 188 -4.243086 7 C s
220 -4.242219 8 C pz 219 -3.381234 8 C py
130 -3.091660 5 C s 160 -2.688062 6 C px
191 2.626062 7 C pz 101 2.231963 4 C s
Vector 79 Occ=0.000000D+00 E= 3.184906D-01
MO Center= 1.0D-01, -1.9D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 57.014510 3 C s 101 31.170798 4 C s
217 -28.823630 8 C s 130 -23.313836 5 C s
132 -20.833965 5 C py 188 -18.275508 7 C s
274 -17.288646 10 S s 219 -17.137270 8 C py
102 14.675090 4 C px 161 -12.643376 6 C py
Vector 80 Occ=0.000000D+00 E= 3.346695D-01
MO Center= -1.6D-01, 3.6D-01, -3.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 39.787404 6 C s 217 -21.320650 8 C s
274 -15.017479 10 S s 132 13.257287 5 C py
101 -12.126264 4 C s 74 -11.588183 3 C py
102 -11.322869 4 C px 104 -8.780357 4 C pz
160 8.592973 6 C px 188 -7.640444 7 C s
Vector 81 Occ=0.000000D+00 E= 3.434055D-01
MO Center= -8.5D-01, 6.1D-01, -5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 40.366246 8 C s 72 -31.334972 3 C s
159 -28.604848 6 C s 188 20.903500 7 C s
74 19.151623 3 C py 219 9.697690 8 C py
130 9.557894 5 C s 160 7.763327 6 C px
14 -7.100651 1 C s 103 -5.221817 4 C py
Vector 82 Occ=0.000000D+00 E= 3.501668D-01
MO Center= -1.2D+00, 5.7D-01, -5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 35.568981 6 C s 101 -22.776974 4 C s
102 -20.045132 4 C px 132 19.701048 5 C py
130 19.146404 5 C s 72 -17.074513 3 C s
161 13.311057 6 C py 104 -11.638554 4 C pz
218 -11.528269 8 C px 74 -9.308904 3 C py
Vector 83 Occ=0.000000D+00 E= 3.559633D-01
MO Center= -1.5D-01, 9.4D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 50.781790 6 C s 217 -43.683168 8 C s
74 -31.423529 3 C py 274 25.660415 10 S s
102 -23.530690 4 C px 101 -22.775869 4 C s
161 21.028024 6 C py 132 20.715297 5 C py
188 -20.407561 7 C s 103 19.237472 4 C py
Vector 84 Occ=0.000000D+00 E= 3.637898D-01
MO Center= 3.8D-01, 1.3D-01, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 30.248323 10 S s 72 24.650951 3 C s
160 -22.156163 6 C px 217 -17.735411 8 C s
159 -16.591097 6 C s 188 -15.254282 7 C s
162 -14.423179 6 C pz 161 13.815468 6 C py
130 -11.875521 5 C s 73 -10.668609 3 C px
Vector 85 Occ=0.000000D+00 E= 3.860501D-01
MO Center= -5.7D-01, 1.0D+00, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.429825 3 C s 217 -28.791068 8 C s
159 16.708805 6 C s 188 -15.235709 7 C s
73 -11.449185 3 C px 160 -11.104160 6 C px
274 8.338548 10 S s 74 -8.225112 3 C py
161 7.727855 6 C py 162 -7.447455 6 C pz
Vector 86 Occ=0.000000D+00 E= 3.888887D-01
MO Center= 9.4D-01, -1.1D-01, 5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.748037 6 C s 217 -13.836436 8 C s
14 -10.041301 1 C s 103 8.704264 4 C py
72 7.766972 3 C s 102 -6.849291 4 C px
74 -6.042159 3 C py 132 5.954859 5 C py
130 5.500218 5 C s 101 -4.493358 4 C s
Vector 87 Occ=0.000000D+00 E= 4.020031D-01
MO Center= -7.0D-01, 1.8D-01, -4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.739707 1 C s 72 -13.481417 3 C s
159 11.872382 6 C s 73 10.889672 3 C px
274 -10.048243 10 S s 132 9.507303 5 C py
101 -8.817990 4 C s 160 7.971816 6 C px
190 7.556208 7 C py 74 -7.443352 3 C py
Vector 88 Occ=0.000000D+00 E= 4.049223D-01
MO Center= -1.4D-01, 3.9D-01, -3.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.382793 8 C s 274 -23.458306 10 S s
159 -19.521482 6 C s 160 15.035367 6 C px
161 -13.119718 6 C py 188 12.226415 7 C s
72 -11.500857 3 C s 132 -10.922807 5 C py
162 9.285144 6 C pz 102 8.793399 4 C px
Vector 89 Occ=0.000000D+00 E= 4.070467D-01
MO Center= -7.1D-01, 9.7D-01, -4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 10.659742 10 S s 161 7.626214 6 C py
160 -6.997611 6 C px 217 -5.014918 8 C s
101 -4.473695 4 C s 190 -3.988532 7 C py
132 3.256928 5 C py 130 3.146981 5 C s
162 -3.093974 6 C pz 159 2.960703 6 C s
Vector 90 Occ=0.000000D+00 E= 4.157962D-01
MO Center= -1.0D-01, -2.8D-01, -7.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.807914 3 C s 101 16.827112 4 C s
217 -13.509430 8 C s 130 -13.043488 5 C s
14 -11.996340 1 C s 188 -11.530488 7 C s
132 -10.958346 5 C py 219 -10.011908 8 C py
131 9.923058 5 C px 160 -9.401232 6 C px
Vector 91 Occ=0.000000D+00 E= 4.183412D-01
MO Center= 8.7D-03, 8.2D-01, -3.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.091128 6 C s 217 -23.548474 8 C s
72 14.176086 3 C s 74 -12.641636 3 C py
132 12.541226 5 C py 188 -11.072308 7 C s
102 -10.272776 4 C px 332 7.443178 14 H s
103 -6.759405 4 C py 104 -6.751202 4 C pz
Vector 92 Occ=0.000000D+00 E= 4.325324D-01
MO Center= 8.6D-01, 6.9D-01, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.465211 3 C s 217 -17.613566 8 C s
188 -10.473757 7 C s 159 8.182393 6 C s
103 7.990058 4 C py 274 7.509115 10 S s
130 -6.759835 5 C s 74 -6.714246 3 C py
73 -6.153336 3 C px 332 -5.514669 14 H s
Vector 93 Occ=0.000000D+00 E= 4.369201D-01
MO Center= 1.2D+00, -5.1D-01, 8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.511256 10 S s 72 10.119754 3 C s
160 -9.313402 6 C px 217 -9.350158 8 C s
161 7.767144 6 C py 73 -6.853572 3 C px
103 5.525330 4 C py 75 -5.205025 3 C pz
188 -5.082229 7 C s 97 4.846879 4 C s
Vector 94 Occ=0.000000D+00 E= 4.402335D-01
MO Center= 9.2D-01, -3.7D-01, 5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.296195 6 C s 72 16.604899 3 C s
101 15.563203 4 C s 102 12.309854 4 C px
132 -11.709159 5 C py 274 -11.059519 10 S s
130 -10.444398 5 C s 161 -8.906054 6 C py
104 7.289967 4 C pz 103 -6.821596 4 C py
Vector 95 Occ=0.000000D+00 E= 4.594772D-01
MO Center= -1.6D+00, -1.3D-01, -1.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.154966 3 C s 217 -19.723725 8 C s
14 14.622940 1 C s 188 -13.765884 7 C s
130 -12.044896 5 C s 101 11.726630 4 C s
160 -10.464546 6 C px 132 -9.521803 5 C py
274 9.250370 10 S s 219 -9.130643 8 C py
Vector 96 Occ=0.000000D+00 E= 4.639283D-01
MO Center= 5.5D-01, -5.5D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.120406 3 C s 101 16.654176 4 C s
130 -15.049709 5 C s 217 -14.370453 8 C s
188 -11.770782 7 C s 132 -11.024589 5 C py
102 10.739851 4 C px 159 -10.087202 6 C s
219 -9.561919 8 C py 104 7.072243 4 C pz
Vector 97 Occ=0.000000D+00 E= 4.648768D-01
MO Center= -1.6D+00, 2.4D-01, -6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.302431 6 C s 103 5.229295 4 C py
217 -4.929817 8 C s 73 -4.882821 3 C px
220 -4.407119 8 C pz 161 3.839937 6 C py
104 -3.728670 4 C pz 101 -3.468639 4 C s
130 3.450552 5 C s 74 -2.684205 3 C py
Vector 98 Occ=0.000000D+00 E= 4.792096D-01
MO Center= -5.5D-01, -5.2D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.758849 6 C s 217 -20.097485 8 C s
161 13.940682 6 C py 103 13.301931 4 C py
190 -11.437519 7 C py 74 -10.630340 3 C py
274 9.122243 10 S s 352 -8.332750 16 H s
72 8.135871 3 C s 188 -7.222527 7 C s
Vector 99 Occ=0.000000D+00 E= 4.831553D-01
MO Center= -3.8D-01, 3.8D-02, -4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.202484 3 C s 101 11.235841 4 C s
43 -7.638947 2 O s 190 -5.235098 7 C py
130 -5.099251 5 C s 132 -4.995294 5 C py
102 4.799060 4 C px 10 4.610429 1 C s
352 -4.209824 16 H s 161 -4.033352 6 C py
Vector 100 Occ=0.000000D+00 E= 4.856425D-01
MO Center= -1.7D-01, -4.2D-01, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.760030 3 C s 217 -20.655833 8 C s
159 13.575289 6 C s 188 -11.239024 7 C s
274 -10.993521 10 S s 74 -10.583481 3 C py
101 10.340189 4 C s 130 -6.645663 5 C s
131 6.595666 5 C px 43 -5.174529 2 O s
Vector 101 Occ=0.000000D+00 E= 4.932830D-01
MO Center= -2.5D-02, 2.8D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.924029 8 C s 159 17.180045 6 C s
43 -10.133674 2 O s 188 -9.684650 7 C s
72 8.288260 3 C s 160 -8.222784 6 C px
274 7.913714 10 S s 132 7.010492 5 C py
101 -5.897652 4 C s 219 -5.261310 8 C py
Vector 102 Occ=0.000000D+00 E= 5.158251D-01
MO Center= -1.8D+00, 6.7D-01, -1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.083699 3 C s 217 -32.588538 8 C s
188 -21.108602 7 C s 101 19.782818 4 C s
130 -16.653158 5 C s 219 -14.917096 8 C py
160 -12.763869 6 C px 132 -10.382742 5 C py
102 9.402339 4 C px 131 9.346979 5 C px
Vector 103 Occ=0.000000D+00 E= 5.252146D-01
MO Center= 4.5D-01, 8.3D-02, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.104175 3 C s 217 -7.398736 8 C s
131 4.826096 5 C px 159 4.581763 6 C s
188 -4.471865 7 C s 219 -3.825377 8 C py
160 -3.741997 6 C px 133 3.697409 5 C pz
342 -3.642542 15 H s 220 -3.122840 8 C pz
Vector 104 Occ=0.000000D+00 E= 5.327029D-01
MO Center= 7.7D-01, -7.6D-01, 8.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -23.489338 8 C s 72 23.231772 3 C s
159 15.000306 6 C s 188 -12.550875 7 C s
74 -8.052686 3 C py 219 -6.498197 8 C py
130 -6.381956 5 C s 190 -5.889498 7 C py
101 4.986677 4 C s 352 -4.059370 16 H s
Vector 105 Occ=0.000000D+00 E= 5.454834D-01
MO Center= 5.0D-01, -7.5D-01, 1.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.198640 3 C s 217 -13.893420 8 C s
188 -9.019435 7 C s 219 -7.137244 8 C py
103 -6.434882 4 C py 130 -5.651850 5 C s
101 5.323941 4 C s 274 4.140199 10 S s
160 -4.063967 6 C px 332 3.444984 14 H s
Vector 106 Occ=0.000000D+00 E= 5.518986D-01
MO Center= 1.5D+00, -1.4D+00, 9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.888985 3 C s 217 -18.658408 8 C s
159 15.859023 6 C s 74 -11.555109 3 C py
188 -9.282178 7 C s 274 -7.227301 10 S s
14 5.467760 1 C s 101 5.111483 4 C s
131 5.009415 5 C px 219 -4.480949 8 C py
Vector 107 Occ=0.000000D+00 E= 5.731156D-01
MO Center= -1.7D+00, 1.3D+00, -8.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.642750 5 C s 75 4.296879 3 C pz
159 3.587156 6 C s 220 -3.488535 8 C pz
74 -2.387002 3 C py 191 2.387202 7 C pz
14 2.357423 1 C s 104 -1.906011 4 C pz
15 1.888192 1 C px 72 -1.778097 3 C s
Vector 108 Occ=0.000000D+00 E= 5.781226D-01
MO Center= 7.0D-01, -6.4D-01, 6.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.289254 6 C s 217 -18.491185 8 C s
74 -10.650038 3 C py 72 9.698688 3 C s
188 -8.177033 7 C s 14 5.796702 1 C s
102 -5.436674 4 C px 73 4.859138 3 C px
155 -4.546140 6 C s 132 4.443813 5 C py
Vector 109 Occ=0.000000D+00 E= 5.819321D-01
MO Center= 3.2D-01, -4.1D-01, 2.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.870579 6 C s 217 -11.102124 8 C s
184 -6.697436 7 C s 72 6.181715 3 C s
188 -5.238279 7 C s 126 4.841344 5 C s
102 -4.760917 4 C px 74 -4.727960 3 C py
160 -4.553083 6 C px 132 4.030932 5 C py
Vector 110 Occ=0.000000D+00 E= 5.874727D-01
MO Center= 2.6D-01, -4.7D-01, 1.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.699386 6 C s 217 -12.516733 8 C s
132 11.910742 5 C py 102 -11.364318 4 C px
74 -10.757212 3 C py 101 -9.264502 4 C s
104 -7.368505 4 C pz 130 6.535748 5 C s
184 5.214008 7 C s 14 5.063232 1 C s
Vector 111 Occ=0.000000D+00 E= 6.001024D-01
MO Center= 8.9D-02, 1.2D-01, 6.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.158429 6 C s 72 -19.205686 3 C s
101 -14.190537 4 C s 132 13.648348 5 C py
102 -11.001088 4 C px 160 10.504108 6 C px
130 10.281489 5 C s 274 -8.602601 10 S s
126 7.499691 5 C s 104 -7.358557 4 C pz
Vector 112 Occ=0.000000D+00 E= 6.010664D-01
MO Center= 1.2D-01, 3.5D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.978219 3 C s 274 11.598686 10 S s
217 -10.539914 8 C s 160 -10.118361 6 C px
188 -7.856642 7 C s 101 7.191491 4 C s
162 -6.014430 6 C pz 130 -5.904027 5 C s
161 5.120857 6 C py 102 4.922311 4 C px
Vector 113 Occ=0.000000D+00 E= 6.165938D-01
MO Center= 3.8D-01, -1.7D-02, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.249963 10 S s 161 9.453601 6 C py
72 -8.574828 3 C s 97 -8.129978 4 C s
160 -8.102268 6 C px 213 -7.307664 8 C s
159 -6.624760 6 C s 43 6.461350 2 O s
14 6.230206 1 C s 68 -4.793133 3 C s
Vector 114 Occ=0.000000D+00 E= 6.461459D-01
MO Center= -1.3D+00, 1.3D+00, -7.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -12.734616 8 C s 72 12.301835 3 C s
188 -7.751907 7 C s 97 6.833882 4 C s
130 -6.296915 5 C s 68 -6.156697 3 C s
219 -5.436209 8 C py 213 -5.342391 8 C s
103 -4.646535 4 C py 126 -4.620711 5 C s
Vector 115 Occ=0.000000D+00 E= 6.618817D-01
MO Center= 8.4D-01, -2.6D-01, 5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 16.121619 10 S s 160 -14.029824 6 C px
161 13.236614 6 C py 217 -11.490508 8 C s
162 -8.171441 6 C pz 73 -7.640234 3 C px
184 -7.329094 7 C s 126 -6.875395 5 C s
97 6.821851 4 C s 72 6.741955 3 C s
Vector 116 Occ=0.000000D+00 E= 6.728751D-01
MO Center= 1.8D-01, 8.8D-01, 2.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.041635 8 C s 72 -3.573175 3 C s
14 -3.015148 1 C s 184 2.855305 7 C s
188 2.364903 7 C s 162 2.169754 6 C pz
219 1.916943 8 C py 274 -1.800311 10 S s
97 1.736382 4 C s 73 -1.693870 3 C px
Vector 117 Occ=0.000000D+00 E= 6.769066D-01
MO Center= -1.9D+00, 1.3D+00, -7.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.250689 6 C s 72 7.501912 3 C s
217 -7.153595 8 C s 74 -5.028768 3 C py
274 -4.977340 10 S s 10 4.482035 1 C s
188 -3.286460 7 C s 126 3.266956 5 C s
11 -2.154310 1 C px 103 2.154013 4 C py
Vector 118 Occ=0.000000D+00 E= 6.846239D-01
MO Center= -1.5D+00, 9.3D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.734097 6 C s 155 5.649839 6 C s
10 4.986886 1 C s 74 -4.508748 3 C py
101 -4.320643 4 C s 72 -3.805339 3 C s
132 3.808380 5 C py 102 -3.716342 4 C px
73 3.489302 3 C px 43 3.363397 2 O s
Vector 119 Occ=0.000000D+00 E= 6.884897D-01
MO Center= 3.8D-01, 7.1D-02, 2.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.245568 6 C s 274 7.990256 10 S s
126 -5.554294 5 C s 72 -4.983596 3 C s
160 -4.655998 6 C px 184 -4.628462 7 C s
161 4.524814 6 C py 132 3.818736 5 C py
101 -3.742469 4 C s 342 -3.194308 15 H s
Vector 120 Occ=0.000000D+00 E= 6.887413D-01
MO Center= -5.3D-02, -1.5D-01, 5.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.218373 6 C s 72 -7.389432 3 C s
68 -6.312441 3 C s 97 5.896482 4 C s
126 -5.881344 5 C s 217 4.356574 8 C s
132 3.687033 5 C py 14 3.248353 1 C s
101 -2.969782 4 C s 267 -2.596705 10 S s
Vector 121 Occ=0.000000D+00 E= 7.059734D-01
MO Center= -1.4D+00, 1.2D+00, -1.4D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -24.505074 8 C s 72 23.354394 3 C s
159 14.419002 6 C s 188 -13.325264 7 C s
10 12.121241 1 C s 74 -7.351952 3 C py
219 -7.346640 8 C py 68 -6.982001 3 C s
160 -6.596030 6 C px 130 -5.793900 5 C s
Vector 122 Occ=0.000000D+00 E= 7.092063D-01
MO Center= -2.2D+00, 1.3D+00, -7.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.108210 8 C s 72 16.885771 3 C s
10 9.911138 1 C s 159 9.428884 6 C s
188 -9.425058 7 C s 14 5.742203 1 C s
219 -5.652104 8 C py 74 -5.494123 3 C py
130 -5.281901 5 C s 311 -4.491665 12 H s
Vector 123 Occ=0.000000D+00 E= 7.172288D-01
MO Center= -5.0D-01, 2.9D-01, -2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.720583 3 C s 217 -12.061987 8 C s
130 -7.899645 5 C s 188 -7.583126 7 C s
126 6.915125 5 C s 101 6.543165 4 C s
219 -6.324487 8 C py 97 -6.164985 4 C s
68 -4.789420 3 C s 161 -4.503686 6 C py
Vector 124 Occ=0.000000D+00 E= 7.282535D-01
MO Center= -3.0D-01, -3.3D-01, -3.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.466510 8 C s 72 16.862082 3 C s
159 12.072494 6 C s 188 -8.747931 7 C s
74 -7.290497 3 C py 126 5.406817 5 C s
219 -5.164223 8 C py 10 -4.292028 1 C s
160 -3.717533 6 C px 130 -3.674568 5 C s
Vector 125 Occ=0.000000D+00 E= 7.326418D-01
MO Center= -5.5D-01, 7.4D-01, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.599352 8 C s 184 -3.915339 7 C s
128 3.791373 5 C py 159 -3.761051 6 C s
132 -3.673748 5 C py 131 3.342433 5 C px
97 -3.095168 4 C s 101 3.091399 4 C s
12 -3.075485 1 C py 301 3.073257 11 H s
Vector 126 Occ=0.000000D+00 E= 7.422714D-01
MO Center= 5.0D-01, 2.2D-01, 2.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -4.792180 10 S s 10 4.583034 1 C s
14 4.500741 1 C s 217 3.261168 8 C s
161 -3.082896 6 C py 162 2.421122 6 C pz
160 2.319986 6 C px 133 -1.898563 5 C pz
104 1.812681 4 C pz 188 1.736958 7 C s
Vector 127 Occ=0.000000D+00 E= 7.458355D-01
MO Center= -5.8D-01, 9.7D-01, -4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.314333 6 C s 217 -18.647682 8 C s
102 -11.868705 4 C px 161 11.891384 6 C py
101 -11.144987 4 C s 74 -10.931393 3 C py
103 10.317837 4 C py 274 9.851570 10 S s
132 9.797553 5 C py 14 -9.424408 1 C s
Vector 128 Occ=0.000000D+00 E= 7.508849D-01
MO Center= -6.3D-02, 2.8D-01, -8.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.145152 6 C s 101 -17.051145 4 C s
132 16.995013 5 C py 72 -16.332546 3 C s
102 -16.015594 4 C px 74 -11.761089 3 C py
130 11.715893 5 C s 104 -10.669584 4 C pz
68 -9.702461 3 C s 14 8.852895 1 C s
Vector 129 Occ=0.000000D+00 E= 7.749110D-01
MO Center= -3.0D-01, 1.6D+00, -8.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.314306 8 C s 159 -14.781511 6 C s
14 -14.437088 1 C s 74 14.300636 3 C py
10 -10.786199 1 C s 103 -10.472011 4 C py
72 -7.900763 3 C s 188 7.860608 7 C s
160 7.055177 6 C px 68 6.706530 3 C s
Vector 130 Occ=0.000000D+00 E= 7.769418D-01
MO Center= -2.7D-02, -9.9D-02, -9.5D-04, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.206435 3 C s 217 -14.281084 8 C s
188 -8.198491 7 C s 160 -7.353728 6 C px
14 -6.903952 1 C s 274 6.086730 10 S s
159 6.004172 6 C s 73 -5.262233 3 C px
126 -5.113997 5 C s 162 -4.993875 6 C pz
Vector 131 Occ=0.000000D+00 E= 7.875450D-01
MO Center= -3.4D-01, 2.7D-01, -2.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.217397 5 C s 155 -8.593778 6 C s
217 -8.085854 8 C s 274 7.504908 10 S s
72 6.673269 3 C s 160 -6.657432 6 C px
188 -5.247774 7 C s 103 5.190337 4 C py
161 4.265379 6 C py 162 -4.005478 6 C pz
Vector 132 Occ=0.000000D+00 E= 8.016072D-01
MO Center= 6.7D-01, -7.3D-02, 5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.742339 3 C s 217 -20.316800 8 C s
188 -12.798635 7 C s 131 11.462628 5 C px
219 -9.828148 8 C py 160 -8.328075 6 C px
159 8.086874 6 C s 133 7.375515 5 C pz
342 -6.770373 15 H s 190 6.469241 7 C py
Vector 133 Occ=0.000000D+00 E= 8.052612D-01
MO Center= -6.8D-01, 1.8D-01, -4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.322064 8 C s 159 -19.122587 6 C s
72 -13.647352 3 C s 213 12.207712 8 C s
74 12.025439 3 C py 188 11.981624 7 C s
14 -11.240512 1 C s 10 -9.329122 1 C s
184 -8.973474 7 C s 274 -8.376136 10 S s
Vector 134 Occ=0.000000D+00 E= 8.107524D-01
MO Center= 4.7D-01, 9.9D-02, 2.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 12.897035 10 S s 161 11.629104 6 C py
213 8.918580 8 C s 160 -8.697739 6 C px
97 8.229280 4 C s 155 -6.729009 6 C s
68 -6.559612 3 C s 103 6.143025 4 C py
73 -5.675111 3 C px 14 -5.461716 1 C s
Vector 135 Occ=0.000000D+00 E= 8.208589D-01
MO Center= -5.8D-02, 2.8D-01, 2.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.692595 4 C s 68 -7.486820 3 C s
155 -6.351001 6 C s 213 6.152326 8 C s
274 4.535426 10 S s 190 3.881300 7 C py
73 -3.841113 3 C px 128 -3.771176 5 C py
72 -3.726933 3 C s 101 -3.519402 4 C s
Vector 136 Occ=0.000000D+00 E= 8.236936D-01
MO Center= 1.5D-01, 6.4D-02, -3.3D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.675476 4 C s 68 -6.271389 3 C s
126 6.201000 5 C s 190 5.213861 7 C py
213 4.027338 8 C s 267 -3.648046 10 S s
157 -3.393796 6 C py 217 3.145369 8 C s
155 -3.102617 6 C s 351 2.921617 16 H s
Vector 137 Occ=0.000000D+00 E= 8.376453D-01
MO Center= 1.5D-01, -7.8D-02, 7.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.312262 8 C s 274 9.342887 10 S s
161 8.243829 6 C py 72 -7.649373 3 C s
101 -7.549144 4 C s 126 -7.115091 5 C s
160 -5.103818 6 C px 159 5.016060 6 C s
130 4.989353 5 C s 102 -4.016625 4 C px
Vector 138 Occ=0.000000D+00 E= 8.400059D-01
MO Center= 7.0D-01, -6.4D-02, 4.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 10.056330 10 S s 161 8.552834 6 C py
213 7.093087 8 C s 159 6.986741 6 C s
217 -6.938268 8 C s 101 -5.367894 4 C s
160 -5.175997 6 C px 162 -4.940467 6 C pz
103 3.815082 4 C py 190 -3.648103 7 C py
Vector 139 Occ=0.000000D+00 E= 8.518612D-01
MO Center= 1.9D-01, 2.8D-01, 3.7D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.616515 3 C s 217 -24.985533 8 C s
188 -14.043602 7 C s 159 13.831363 6 C s
274 12.162113 10 S s 160 -11.954947 6 C px
68 11.606615 3 C s 74 -10.710711 3 C py
155 8.797097 6 C s 161 8.736519 6 C py
Vector 140 Occ=0.000000D+00 E= 8.697205D-01
MO Center= 1.2D+00, -1.2D+00, 7.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.164232 3 C s 184 10.872362 7 C s
217 -10.261449 8 C s 155 -9.164993 6 C s
159 8.264842 6 C s 274 -7.602139 10 S s
213 -6.493662 8 C s 126 5.819625 5 C s
74 -5.359531 3 C py 188 -4.628043 7 C s
Vector 141 Occ=0.000000D+00 E= 8.733071D-01
MO Center= 2.2D-01, -6.2D-01, 2.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.800114 6 C s 213 5.456407 8 C s
217 -5.103471 8 C s 101 -5.032321 4 C s
102 -4.765240 4 C px 10 -4.668566 1 C s
97 -4.489597 4 C s 267 -4.324243 10 S s
74 -4.163165 3 C py 132 3.940814 5 C py
Vector 142 Occ=0.000000D+00 E= 8.871799D-01
MO Center= -6.9D-02, 5.2D-01, -1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.235931 6 C s 217 -4.287759 8 C s
74 -4.041389 3 C py 10 -3.374403 1 C s
103 2.673619 4 C py 43 2.361933 2 O s
102 -2.223290 4 C px 97 1.823636 4 C s
161 1.666978 6 C py 188 -1.603057 7 C s
Vector 143 Occ=0.000000D+00 E= 9.070119D-01
MO Center= -1.3D+00, 1.5D+00, -7.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -18.376579 6 C s 10 17.988700 1 C s
43 -10.848851 2 O s 102 10.075408 4 C px
74 9.292039 3 C py 132 -8.566723 5 C py
101 8.472750 4 C s 130 -6.712637 5 C s
72 6.675650 3 C s 104 6.610351 4 C pz
Vector 144 Occ=0.000000D+00 E= 9.092887D-01
MO Center= 1.7D-01, 4.2D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.903760 3 C s 155 -9.061351 6 C s
102 4.599395 4 C px 97 -4.413267 4 C s
159 -4.402706 6 C s 132 -4.351646 5 C py
215 -4.071636 8 C py 128 -3.766915 5 C py
10 3.573158 1 C s 131 -3.564351 5 C px
Vector 145 Occ=0.000000D+00 E= 9.384018D-01
MO Center= 6.3D-01, -4.4D-01, 5.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.642305 8 C s 72 6.550629 3 C s
68 6.298845 3 C s 10 5.871262 1 C s
217 -5.255680 8 C s 43 -5.014298 2 O s
98 4.695730 4 C px 128 -4.097454 5 C py
70 3.413089 3 C py 215 3.412672 8 C py
Vector 146 Occ=0.000000D+00 E= 9.423630D-01
MO Center= 4.0D-01, -2.1D-01, 4.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.632942 6 C s 217 -7.383396 8 C s
68 5.197585 3 C s 213 -4.441281 8 C s
98 4.268176 4 C px 10 4.213668 1 C s
72 4.003028 3 C s 126 -3.853397 5 C s
184 3.634429 7 C s 188 -3.271957 7 C s
Vector 147 Occ=0.000000D+00 E= 9.527862D-01
MO Center= 4.9D-01, 8.9D-02, 4.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.846495 8 C s 126 -9.656946 5 C s
184 -9.221199 7 C s 97 8.763618 4 C s
72 -6.318939 3 C s 155 6.256305 6 C s
68 -5.177682 3 C s 10 4.723148 1 C s
217 4.566390 8 C s 130 4.024187 5 C s
Vector 148 Occ=0.000000D+00 E= 9.738457D-01
MO Center= 5.4D-01, -1.2D+00, 8.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.156383 6 C s 217 -14.107706 8 C s
72 9.827446 3 C s 188 -6.607034 7 C s
74 -5.793237 3 C py 68 5.328738 3 C s
43 -4.720371 2 O s 155 -4.678300 6 C s
10 4.402950 1 C s 185 3.321576 7 C px
Vector 149 Occ=0.000000D+00 E= 9.858242D-01
MO Center= 2.5D-01, -4.8D-01, 3.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.195070 8 C s 159 -4.166172 6 C s
72 -4.041656 3 C s 213 3.960779 8 C s
188 3.409469 7 C s 246 -3.229715 9 O s
155 2.919400 6 C s 184 -2.918370 7 C s
74 2.317990 3 C py 216 -2.258165 8 C pz
Vector 150 Occ=0.000000D+00 E= 9.942860D-01
MO Center= -2.5D-01, -7.1D-02, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.394665 3 C s 213 6.859829 8 C s
184 -5.512230 7 C s 217 -3.906961 8 C s
215 -3.654829 8 C py 68 3.317416 3 C s
159 3.246530 6 C s 155 3.135363 6 C s
214 2.773844 8 C px 10 2.587156 1 C s
Vector 151 Occ=0.000000D+00 E= 1.007645D+00
MO Center= -1.9D+00, 1.2D+00, -1.1D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.476890 3 C s 217 -3.675324 8 C s
213 3.598029 8 C s 10 3.568113 1 C s
101 3.554409 4 C s 68 2.982727 3 C s
43 -2.602138 2 O s 188 -2.278137 7 C s
274 -2.267410 10 S s 130 -2.072864 5 C s
Vector 152 Occ=0.000000D+00 E= 1.021825D+00
MO Center= -1.2D-01, 1.4D-01, -1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.242597 3 C s 68 13.706629 3 C s
159 13.313843 6 C s 217 -12.080760 8 C s
97 -7.855097 4 C s 43 -6.699242 2 O s
10 6.397148 1 C s 213 6.314471 8 C s
188 -6.161266 7 C s 74 -5.364753 3 C py
Vector 153 Occ=0.000000D+00 E= 1.029339D+00
MO Center= -1.8D-01, 1.9D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.641765 3 C s 217 -9.340203 8 C s
10 7.680907 1 C s 101 6.693038 4 C s
188 -6.007637 7 C s 43 -5.417816 2 O s
184 -5.399344 7 C s 130 -4.345907 5 C s
160 -3.919872 6 C px 132 -3.859141 5 C py
Vector 154 Occ=0.000000D+00 E= 1.045317D+00
MO Center= 2.2D-02, 3.4D-01, 3.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -7.983021 3 C py 68 -7.843920 3 C s
97 7.819956 4 C s 43 7.410571 2 O s
155 6.182226 6 C s 213 -6.023388 8 C s
159 -5.895588 6 C s 184 -4.150523 7 C s
98 -4.090498 4 C px 161 -3.962105 6 C py
Vector 155 Occ=0.000000D+00 E= 1.068914D+00
MO Center= 5.7D-01, -1.9D-01, 4.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.618904 3 C s 184 -15.523582 7 C s
217 -14.313699 8 C s 126 11.574711 5 C s
159 10.399701 6 C s 156 -8.492493 6 C px
188 -8.314584 7 C s 157 -7.447493 6 C py
68 7.134244 3 C s 128 -6.300900 5 C py
Vector 156 Occ=0.000000D+00 E= 1.085443D+00
MO Center= -1.4D-01, 4.3D-01, -2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.478364 3 C s 217 -12.719281 8 C s
70 -9.002116 3 C py 97 8.696532 4 C s
188 -8.492677 7 C s 215 -7.956496 8 C py
101 7.808166 4 C s 130 -7.452629 5 C s
213 -7.198170 8 C s 69 -6.199780 3 C px
Vector 157 Occ=0.000000D+00 E= 1.089749D+00
MO Center= -3.2D-01, 3.2D-01, -2.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.039632 3 C s 217 -15.835170 8 C s
101 12.327683 4 C s 130 -11.285193 5 C s
188 -11.315941 7 C s 97 9.490790 4 C s
126 -9.281534 5 C s 132 -8.142709 5 C py
69 -7.974766 3 C px 43 -7.819361 2 O s
Vector 158 Occ=0.000000D+00 E= 1.106464D+00
MO Center= 1.4D-01, -4.5D-02, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.549549 4 C s 215 -6.161305 8 C py
186 5.818492 7 C py 214 -4.869885 8 C px
246 -4.856784 9 O s 10 -4.199099 1 C s
99 -4.017197 4 C py 127 3.839719 5 C px
126 -3.738951 5 C s 98 -3.533270 4 C px
Vector 159 Occ=0.000000D+00 E= 1.140196D+00
MO Center= -7.4D-01, 1.9D-01, -3.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 9.920490 8 C py 213 9.665068 8 C s
70 9.529704 3 C py 97 -7.069664 4 C s
185 -5.931565 7 C px 10 5.195456 1 C s
43 -5.125219 2 O s 157 -4.869836 6 C py
69 4.507698 3 C px 68 -3.893745 3 C s
Vector 160 Occ=0.000000D+00 E= 1.152900D+00
MO Center= -8.6D-01, 7.4D-01, -5.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.888308 3 C s 217 -4.098637 8 C s
214 3.268398 8 C px 246 2.562041 9 O s
188 -2.269522 7 C s 71 -2.126579 3 C pz
68 -2.088970 3 C s 97 1.989734 4 C s
69 -1.822357 3 C px 98 -1.767519 4 C px
Vector 161 Occ=0.000000D+00 E= 1.163673D+00
MO Center= 3.5D-01, 4.4D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.126801 5 C s 274 5.027458 10 S s
217 -4.150139 8 C s 184 -3.710902 7 C s
160 -3.559573 6 C px 97 -3.087725 4 C s
161 3.012937 6 C py 155 -2.750608 6 C s
157 -2.732290 6 C py 99 2.460190 4 C py
Vector 162 Occ=0.000000D+00 E= 1.171783D+00
MO Center= -1.2D+00, 8.4D-01, -6.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.309980 7 C s 214 -7.831494 8 C px
68 7.518443 3 C s 97 -6.971160 4 C s
217 5.741754 8 C s 72 -5.668408 3 C s
246 -5.463011 9 O s 216 -5.347144 8 C pz
70 -5.175268 3 C py 213 -4.945631 8 C s
Vector 163 Occ=0.000000D+00 E= 1.182310D+00
MO Center= -4.3D-01, 1.2D+00, -1.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.577703 5 C s 99 4.016541 4 C py
97 -3.980374 4 C s 184 -3.925764 7 C s
274 3.547759 10 S s 217 -2.864414 8 C s
161 2.456050 6 C py 159 2.420003 6 C s
160 -2.238006 6 C px 10 -2.187667 1 C s
Vector 164 Occ=0.000000D+00 E= 1.190388D+00
MO Center= -4.9D-01, 7.5D-01, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.854812 3 C s 97 -10.460326 4 C s
155 -8.855003 6 C s 126 6.551269 5 C s
99 6.255321 4 C py 213 -6.192102 8 C s
274 4.710708 10 S s 184 4.228753 7 C s
70 -4.183853 3 C py 161 4.015070 6 C py
Vector 165 Occ=0.000000D+00 E= 1.221645D+00
MO Center= -7.7D-01, 6.0D-01, -4.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.632229 3 C s 43 -2.731894 2 O s
97 -2.375856 4 C s 10 2.249402 1 C s
159 -2.094081 6 C s 217 1.873363 8 C s
213 -1.622320 8 C s 126 1.538436 5 C s
74 1.517050 3 C py 216 -1.411243 8 C pz
Vector 166 Occ=0.000000D+00 E= 1.236090D+00
MO Center= -1.4D+00, 1.4D+00, -7.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.312777 8 C s 68 6.571489 3 C s
159 -5.732485 6 C s 43 -5.243789 2 O s
74 5.181506 3 C py 188 4.742690 7 C s
72 -4.556670 3 C s 126 -4.324310 5 C s
160 3.864527 6 C px 157 3.657307 6 C py
Vector 167 Occ=0.000000D+00 E= 1.241389D+00
MO Center= -1.1D+00, 9.1D-01, -6.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.427011 8 C s 159 -3.263979 6 C s
68 3.116810 3 C s 184 2.686916 7 C s
72 -2.499745 3 C s 188 2.494329 7 C s
160 2.372474 6 C px 274 -2.318148 10 S s
126 2.110977 5 C s 161 -1.944882 6 C py
Vector 168 Occ=0.000000D+00 E= 1.259789D+00
MO Center= -2.1D-01, 7.6D-01, -6.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.797593 3 C s 97 -16.649574 4 C s
213 -14.999670 8 C s 155 -14.783057 6 C s
184 13.766221 7 C s 126 11.484169 5 C s
127 -7.274991 5 C px 156 6.958991 6 C px
186 6.178592 7 C py 99 5.937644 4 C py
Vector 169 Occ=0.000000D+00 E= 1.267497D+00
MO Center= -8.9D-01, 1.0D+00, -5.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.808263 5 C s 159 -11.608661 6 C s
184 11.376657 7 C s 155 -10.058351 6 C s
68 9.789596 3 C s 97 -9.031830 4 C s
217 8.594656 8 C s 157 -6.810720 6 C py
186 6.665467 7 C py 102 5.762561 4 C px
Vector 170 Occ=0.000000D+00 E= 1.281980D+00
MO Center= -1.9D+00, 9.6D-01, -1.1D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -7.342203 8 C s 184 7.187522 7 C s
72 6.297827 3 C s 246 3.336070 9 O s
155 -3.149449 6 C s 274 -3.036775 10 S s
161 -2.967069 6 C py 186 2.981019 7 C py
126 2.859758 5 C s 69 -2.824137 3 C px
Vector 171 Occ=0.000000D+00 E= 1.304345D+00
MO Center= -4.7D-01, -9.2D-02, -2.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 20.988446 7 C s 126 18.233283 5 C s
155 -16.015652 6 C s 97 -14.221690 4 C s
68 9.292840 3 C s 213 -9.228491 8 C s
186 7.780168 7 C py 99 7.160508 4 C py
214 -6.854132 8 C px 39 6.755691 2 O s
Vector 172 Occ=0.000000D+00 E= 1.308049D+00
MO Center= -6.6D-01, 2.2D-01, -2.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 32.396412 8 C s 155 28.134113 6 C s
97 26.046420 4 C s 126 -26.115369 5 C s
184 -24.953149 7 C s 68 -24.615743 3 C s
186 -12.214939 7 C py 70 11.408567 3 C py
99 -11.095566 4 C py 214 10.558393 8 C px
Vector 173 Occ=0.000000D+00 E= 1.321329D+00
MO Center= -5.1D-01, 4.5D-01, -4.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.248441 8 C s 126 5.797223 5 C s
68 3.270178 3 C s 214 -2.774182 8 C px
155 -2.571369 6 C s 128 -2.482066 5 C py
246 -2.417080 9 O s 157 -2.383991 6 C py
187 -2.019138 7 C pz 10 1.997863 1 C s
Vector 174 Occ=0.000000D+00 E= 1.331848D+00
MO Center= -1.7D-03, 1.2D-01, 4.7D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.768195 4 C s 184 -16.232335 7 C s
155 10.004887 6 C s 213 6.979738 8 C s
99 -6.120569 4 C py 156 -5.450658 6 C px
68 -5.390296 3 C s 186 -5.006805 7 C py
159 4.354353 6 C s 126 -4.231035 5 C s
Vector 175 Occ=0.000000D+00 E= 1.354273D+00
MO Center= -1.0D+00, 2.4D-01, -5.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -16.692637 5 C s 72 15.337682 3 C s
217 -12.761637 8 C s 213 10.973800 8 C s
155 10.749632 6 C s 97 8.330586 4 C s
188 -8.222064 7 C s 99 -6.116261 4 C py
127 6.064810 5 C px 68 -5.902632 3 C s
Vector 176 Occ=0.000000D+00 E= 1.369054D+00
MO Center= -6.7D-01, 4.9D-01, -4.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.734517 6 C s 184 -2.552464 7 C s
213 2.519381 8 C s 10 -1.665183 1 C s
101 -1.644612 4 C s 98 1.625616 4 C px
155 1.617677 6 C s 156 -1.566577 6 C px
68 -1.545011 3 C s 102 -1.426579 4 C px
Vector 177 Occ=0.000000D+00 E= 1.373208D+00
MO Center= -1.3D+00, 2.5D-01, -9.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.657633 5 C s 217 4.722798 8 C s
72 -4.546028 3 C s 213 -4.523378 8 C s
159 -4.271988 6 C s 155 -4.024488 6 C s
98 -2.600552 4 C px 218 2.602117 8 C px
188 2.427434 7 C s 127 -2.345455 5 C px
Vector 178 Occ=0.000000D+00 E= 1.379440D+00
MO Center= -1.7D-01, -1.8D-02, -6.2D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.217419 4 C s 126 -9.797345 5 C s
184 -7.845353 7 C s 213 7.680365 8 C s
155 -5.322381 6 C s 10 -4.880510 1 C s
214 4.758046 8 C px 99 -4.067638 4 C py
242 3.866698 9 O s 127 3.390003 5 C px
Vector 179 Occ=0.000000D+00 E= 1.381997D+00
MO Center= -3.8D-01, 4.5D-02, -2.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.781720 6 C s 97 -7.636734 4 C s
185 -6.842375 7 C px 184 6.226701 7 C s
10 -5.741940 1 C s 215 5.528353 8 C py
43 5.141845 2 O s 68 -5.142413 3 C s
159 4.492410 6 C s 69 4.415634 3 C px
Vector 180 Occ=0.000000D+00 E= 1.404680D+00
MO Center= -4.9D-01, 4.7D-01, -2.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.154761 1 C s 72 6.950616 3 C s
242 -4.362073 9 O s 217 -3.612833 8 C s
130 -3.257651 5 C s 215 -3.064957 8 C py
101 3.031762 4 C s 43 -3.016554 2 O s
185 2.816192 7 C px 188 -2.671163 7 C s
Vector 181 Occ=0.000000D+00 E= 1.413708D+00
MO Center= -4.2D-01, 4.6D-01, -1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.750080 4 C s 10 -6.663667 1 C s
14 -6.052846 1 C s 72 5.478255 3 C s
98 -5.115529 4 C px 242 5.046174 9 O s
126 4.838335 5 C s 215 4.761062 8 C py
68 -4.265183 3 C s 159 -4.154270 6 C s
Vector 182 Occ=0.000000D+00 E= 1.423861D+00
MO Center= -4.8D-01, 5.0D-01, -1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.221219 3 C s 155 -13.003594 6 C s
159 9.507917 6 C s 217 -8.365751 8 C s
184 7.342442 7 C s 97 -7.294048 4 C s
69 6.725059 3 C px 72 6.535829 3 C s
98 4.686626 4 C px 14 -4.520778 1 C s
Vector 183 Occ=0.000000D+00 E= 1.448144D+00
MO Center= -6.8D-01, 7.2D-01, -3.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.032933 3 C s 213 -9.336559 8 C s
184 7.821305 7 C s 217 6.128166 8 C s
155 -5.003715 6 C s 274 -4.290941 10 S s
72 -3.969931 3 C s 188 3.930967 7 C s
186 3.777549 7 C py 214 -3.689486 8 C px
Vector 184 Occ=0.000000D+00 E= 1.460484D+00
MO Center= -5.2D-01, 3.1D-01, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.161562 3 C s 98 6.016604 4 C px
10 5.248378 1 C s 128 -4.870829 5 C py
39 -4.398861 2 O s 100 3.910374 4 C pz
126 -3.896105 5 C s 14 3.595255 1 C s
43 -3.336040 2 O s 155 -3.304740 6 C s
Vector 185 Occ=0.000000D+00 E= 1.465122D+00
MO Center= 5.7D-01, -5.7D-01, 6.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.799946 5 C s 184 8.759404 7 C s
155 -6.696051 6 C s 274 -5.227931 10 S s
72 4.766965 3 C s 98 -3.982007 4 C px
161 -3.556593 6 C py 101 3.406868 4 C s
186 3.211592 7 C py 127 -3.051995 5 C px
Vector 186 Occ=0.000000D+00 E= 1.473780D+00
MO Center= 4.1D-01, 4.7D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.089833 6 C s 184 -9.079618 7 C s
217 9.017644 8 C s 72 -8.627749 3 C s
97 7.089646 4 C s 213 -7.055703 8 C s
10 -6.938119 1 C s 159 -6.093105 6 C s
98 -5.947691 4 C px 128 5.150219 5 C py
Vector 187 Occ=0.000000D+00 E= 1.481317D+00
MO Center= -9.0D-01, 8.3D-01, -4.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.457002 3 C s 126 19.429535 5 C s
97 -15.349927 4 C s 155 -14.292435 6 C s
184 12.796882 7 C s 213 -10.642789 8 C s
214 -9.586248 8 C px 242 -9.580386 9 O s
70 -8.630553 3 C py 215 -8.167118 8 C py
Vector 188 Occ=0.000000D+00 E= 1.492704D+00
MO Center= -8.1D-01, 5.5D-01, -5.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.562759 4 C s 217 7.569286 8 C s
72 -6.695775 3 C s 213 -6.400374 8 C s
39 5.802064 2 O s 68 -5.618305 3 C s
70 -5.498514 3 C py 184 5.060144 7 C s
188 4.910349 7 C s 155 -3.711832 6 C s
Vector 189 Occ=0.000000D+00 E= 1.501273D+00
MO Center= -5.4D-01, 3.2D-01, -3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.172377 6 C s 184 -14.738688 7 C s
68 -12.156289 3 C s 126 -11.016880 5 C s
213 8.856988 8 C s 70 8.805730 3 C py
214 7.695049 8 C px 186 -6.411470 7 C py
242 5.668311 9 O s 216 5.411516 8 C pz
Vector 190 Occ=0.000000D+00 E= 1.510407D+00
MO Center= 5.8D-01, -4.1D-01, 3.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.640882 7 C s 155 -9.457517 6 C s
68 9.384829 3 C s 126 6.574498 5 C s
97 -6.080566 4 C s 274 5.812668 10 S s
156 4.896722 6 C px 185 4.043562 7 C px
72 -3.642744 3 C s 159 -3.381665 6 C s
Vector 191 Occ=0.000000D+00 E= 1.518847D+00
MO Center= -1.7D-01, 1.7D-01, 7.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.776204 4 C s 126 -7.337226 5 C s
213 -7.114935 8 C s 72 -6.268480 3 C s
155 4.895227 6 C s 217 4.708503 8 C s
99 -4.040111 4 C py 127 3.934728 5 C px
185 -3.400870 7 C px 128 -3.043466 5 C py
Vector 192 Occ=0.000000D+00 E= 1.531406D+00
MO Center= -3.3D-01, 1.0D+00, -1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.330415 7 C s 155 -10.733222 6 C s
72 -9.811468 3 C s 97 8.052639 4 C s
101 -7.125972 4 C s 132 6.327913 5 C py
130 5.584377 5 C s 14 -5.492775 1 C s
213 -5.222965 8 C s 159 4.967776 6 C s
Vector 193 Occ=0.000000D+00 E= 1.533841D+00
MO Center= -2.5D-02, 5.4D-01, -7.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.288650 4 C s 213 -11.527174 8 C s
126 -8.616434 5 C s 155 6.666908 6 C s
99 -6.023272 4 C py 127 5.866756 5 C px
128 -4.892314 5 C py 39 -3.925184 2 O s
156 -3.907592 6 C px 129 3.521522 5 C pz
Vector 194 Occ=0.000000D+00 E= 1.558437D+00
MO Center= 2.3D-01, 6.5D-01, 1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -16.773559 6 C s 126 16.668363 5 C s
217 -13.057355 8 C s 72 11.171087 3 C s
159 10.461057 6 C s 68 -9.198229 3 C s
74 -7.088336 3 C py 188 -6.618019 7 C s
157 -6.402403 6 C py 128 -4.980398 5 C py
Vector 195 Occ=0.000000D+00 E= 1.576106D+00
MO Center= -7.7D-01, 1.8D-01, -3.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.167899 3 C s 97 -15.755318 4 C s
72 -11.209830 3 C s 126 11.207064 5 C s
217 10.723551 8 C s 157 -9.348354 6 C py
214 -8.710115 8 C px 69 7.970204 3 C px
128 -7.393187 5 C py 213 -7.078998 8 C s
Vector 196 Occ=0.000000D+00 E= 1.581481D+00
MO Center= -2.2D+00, 1.3D+00, -1.3D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.583320 3 C s 217 7.286742 8 C s
97 -7.038378 4 C s 159 -6.535465 6 C s
72 -5.126478 3 C s 188 3.787354 7 C s
126 3.652203 5 C s 320 -3.592801 13 H s
74 3.422575 3 C py 157 -3.188817 6 C py
Vector 197 Occ=0.000000D+00 E= 1.599279D+00
MO Center= -1.6D+00, 1.4D+00, -8.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.167549 6 C s 217 -8.721897 8 C s
74 -6.942182 3 C py 126 6.520400 5 C s
97 -6.077867 4 C s 102 -5.736184 4 C px
128 -5.441919 5 C py 98 5.379125 4 C px
101 -5.113806 4 C s 132 5.118612 5 C py
Vector 198 Occ=0.000000D+00 E= 1.605457D+00
MO Center= 8.6D-02, 6.0D-01, 7.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.501529 3 C s 126 -8.631974 5 C s
217 6.494345 8 C s 159 -5.622537 6 C s
14 -5.234389 1 C s 215 -4.597480 8 C py
184 -4.439531 7 C s 155 4.366748 6 C s
131 -4.052019 5 C px 214 3.969546 8 C px
Vector 199 Occ=0.000000D+00 E= 1.621250D+00
MO Center= -6.4D-01, 9.8D-01, -3.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 15.437803 3 C py 213 11.618761 8 C s
39 -10.803024 2 O s 215 8.883021 8 C py
72 -8.049574 3 C s 217 7.869867 8 C s
98 7.530927 4 C px 128 -6.802818 5 C py
10 6.433121 1 C s 43 -6.424918 2 O s
Vector 200 Occ=0.000000D+00 E= 1.640511D+00
MO Center= -7.3D-01, 5.6D-01, -4.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.809967 1 C s 126 -10.930781 5 C s
155 8.840647 6 C s 242 -7.258770 9 O s
214 -6.474025 8 C px 69 6.088794 3 C px
39 6.014659 2 O s 184 -5.742245 7 C s
216 -4.378190 8 C pz 71 4.254343 3 C pz
Vector 201 Occ=0.000000D+00 E= 1.652241D+00
MO Center= -6.4D-01, 7.2D-01, -3.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.079650 1 C s 184 -12.409822 7 C s
159 -11.191024 6 C s 213 7.452906 8 C s
43 -7.031700 2 O s 217 6.353852 8 C s
242 6.012913 9 O s 214 5.770161 8 C px
101 5.686915 4 C s 103 -5.666053 4 C py
Vector 202 Occ=0.000000D+00 E= 1.666081D+00
MO Center= 4.4D-01, 8.3D-02, 4.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.738855 6 C s 102 -3.696495 4 C px
132 3.301950 5 C py 214 3.196159 8 C px
213 3.099868 8 C s 101 -2.755980 4 C s
186 -2.582357 7 C py 74 -2.494551 3 C py
267 -2.487040 10 S s 162 2.255692 6 C pz
Vector 203 Occ=0.000000D+00 E= 1.685023D+00
MO Center= -6.8D-02, -2.2D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.172124 1 C s 184 12.518388 7 C s
213 -9.797779 8 C s 159 8.674335 6 C s
14 7.062951 1 C s 267 -7.054383 10 S s
68 6.013511 3 C s 74 -4.748564 3 C py
72 -4.634675 3 C s 160 4.527210 6 C px
Vector 204 Occ=0.000000D+00 E= 1.690982D+00
MO Center= 1.4D-02, -5.2D-01, -9.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.688510 8 C s 155 17.577726 6 C s
184 -16.191485 7 C s 68 -10.771750 3 C s
97 8.222973 4 C s 217 7.920161 8 C s
267 -7.419176 10 S s 126 -7.186548 5 C s
159 -6.446655 6 C s 161 -5.741378 6 C py
Vector 205 Occ=0.000000D+00 E= 1.700512D+00
MO Center= -5.2D-01, 3.2D-01, -2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.054776 3 C s 184 6.985164 7 C s
97 -6.873536 4 C s 126 6.671966 5 C s
155 -6.250175 6 C s 213 -4.766708 8 C s
72 4.212491 3 C s 10 4.140223 1 C s
43 -3.455001 2 O s 157 -2.847070 6 C py
Vector 206 Occ=0.000000D+00 E= 1.713921D+00
MO Center= -1.3D-01, 1.2D-01, -9.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.851346 4 C s 213 23.780632 8 C s
184 -15.433252 7 C s 126 -15.300212 5 C s
68 -13.133526 3 C s 155 12.544634 6 C s
10 10.598852 1 C s 274 9.600066 10 S s
161 9.341245 6 C py 214 9.246752 8 C px
Vector 207 Occ=0.000000D+00 E= 1.726796D+00
MO Center= -2.3D-01, 7.8D-01, -1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.153119 7 C s 10 10.442916 1 C s
159 -5.527352 6 C s 68 -5.301646 3 C s
6 -4.894833 1 C s 155 -4.561685 6 C s
126 -4.525691 5 C s 215 4.238665 8 C py
213 -4.169852 8 C s 43 -3.539461 2 O s
Vector 208 Occ=0.000000D+00 E= 1.732998D+00
MO Center= -7.7D-01, 1.0D+00, -4.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 27.756752 3 C s 213 -21.877988 8 C s
97 -21.442875 4 C s 184 19.625544 7 C s
126 18.371743 5 C s 10 15.138908 1 C s
155 -14.731610 6 C s 72 13.166675 3 C s
217 -11.286578 8 C s 69 8.822293 3 C px
Vector 209 Occ=0.000000D+00 E= 1.790624D+00
MO Center= 2.7D-02, 5.0D-03, 2.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.279666 7 C s 217 -12.501790 8 C s
155 -12.148613 6 C s 97 -11.349001 4 C s
72 10.980333 3 C s 126 10.447683 5 C s
213 -9.852820 8 C s 159 9.256813 6 C s
68 9.131606 3 C s 215 6.247945 8 C py
Vector 210 Occ=0.000000D+00 E= 1.798991D+00
MO Center= -1.9D+00, 1.6D+00, -1.1D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.401116 1 C s 6 -10.999887 1 C s
97 -10.459991 4 C s 27 -7.372682 1 C dyy
69 6.707230 3 C px 43 -6.495275 2 O s
29 -6.292876 1 C dzz 68 5.678332 3 C s
24 -5.333763 1 C dxx 98 5.285814 4 C px
Vector 211 Occ=0.000000D+00 E= 1.844071D+00
MO Center= -1.1D+00, 5.8D-01, -6.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.660559 3 C s 213 -15.175620 8 C s
70 -9.357386 3 C py 97 -9.062113 4 C s
72 8.896335 3 C s 155 -8.733722 6 C s
215 -8.686565 8 C py 126 8.287311 5 C s
184 8.084961 7 C s 242 -7.495602 9 O s
Vector 212 Occ=0.000000D+00 E= 1.859605D+00
MO Center= 7.5D-01, -4.3D-01, 4.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.451055 3 C s 126 3.949520 5 C s
213 -3.791402 8 C s 217 -3.722725 8 C s
186 3.486213 7 C py 190 3.231911 7 C py
350 3.016087 16 H s 131 2.893121 5 C px
351 2.820709 16 H s 188 -2.510699 7 C s
Vector 213 Occ=0.000000D+00 E= 1.902173D+00
MO Center= 1.3D+00, -1.1D+00, 7.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.166417 3 C s 217 -9.348864 8 C s
188 -5.404834 7 C s 160 -4.212730 6 C px
213 -3.970581 8 C s 159 3.491126 6 C s
219 -3.263067 8 C py 128 3.216312 5 C py
215 -3.196484 8 C py 74 -3.111903 3 C py
Vector 214 Occ=0.000000D+00 E= 1.941033D+00
MO Center= 5.9D-01, -1.3D+00, 3.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.144320 7 C s 155 -7.081873 6 C s
97 -6.001135 4 C s 68 5.332958 3 C s
213 -5.247000 8 C s 156 4.755372 6 C px
185 4.428282 7 C px 126 3.815380 5 C s
214 -3.748015 8 C px 242 -3.489723 9 O s
Vector 215 Occ=0.000000D+00 E= 1.964410D+00
MO Center= 5.2D-01, -1.0D+00, 2.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 3.324320 10 S s 97 -2.845474 4 C s
217 -2.658261 8 C s 159 2.397950 6 C s
160 -2.264682 6 C px 161 2.171789 6 C py
200 -1.995585 7 C dxz 68 1.785125 3 C s
281 -1.757463 10 S px 188 -1.506279 7 C s
Vector 216 Occ=0.000000D+00 E= 1.983813D+00
MO Center= -1.1D+00, 9.1D-02, -7.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.158393 10 S s 10 -1.766704 1 C s
97 -1.597386 4 C s 14 -1.524662 1 C s
231 -1.523307 8 C dyz 68 1.426099 3 C s
39 1.257739 2 O s 198 -1.246285 7 C dxx
70 -1.184736 3 C py 213 -1.171024 8 C s
Vector 217 Occ=0.000000D+00 E= 2.038227D+00
MO Center= 9.6D-01, -8.2D-01, 6.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.190407 8 C s 184 -6.443747 7 C s
70 5.472981 3 C py 126 5.261851 5 C s
157 -5.115819 6 C py 215 4.617741 8 C py
217 4.428065 8 C s 72 -4.270834 3 C s
185 -4.216882 7 C px 128 -3.906964 5 C py
Vector 218 Occ=0.000000D+00 E= 2.068567D+00
MO Center= 3.9D-01, -1.7D-01, 2.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.871537 6 C s 274 -4.304381 10 S s
155 4.140646 6 C s 184 -4.007974 7 C s
217 -3.905422 8 C s 72 3.775098 3 C s
126 -3.438925 5 C s 157 3.035103 6 C py
340 2.676163 15 H s 97 2.638171 4 C s
Vector 219 Occ=0.000000D+00 E= 2.077245D+00
MO Center= -2.3D-02, 6.3D-02, -9.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.891781 7 C s 159 5.377809 6 C s
155 4.562177 6 C s 274 -3.932855 10 S s
68 -3.861866 3 C s 213 3.777004 8 C s
340 2.705507 15 H s 156 -2.604947 6 C px
186 -2.525107 7 C py 74 -2.370015 3 C py
Vector 220 Occ=0.000000D+00 E= 2.095666D+00
MO Center= 5.6D-01, 1.5D-01, 3.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.258106 6 C dxy 155 6.148300 6 C s
217 -5.330645 8 C s 184 -4.944790 7 C s
72 4.652660 3 C s 126 -3.966279 5 C s
173 3.957582 6 C dyz 141 3.830215 5 C dxy
159 3.847355 6 C s 340 -3.502646 15 H s
Vector 221 Occ=0.000000D+00 E= 2.126585D+00
MO Center= -4.2D-03, 2.5D-02, -2.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.033454 6 C dxy 213 -5.305868 8 C s
340 -4.796506 15 H s 70 -4.632464 3 C py
141 3.758050 5 C dxy 173 3.598637 6 C dyz
350 -3.614985 16 H s 199 3.452098 7 C dxy
217 -3.339400 8 C s 155 3.276591 6 C s
Vector 222 Occ=0.000000D+00 E= 2.140083D+00
MO Center= 7.6D-01, 9.6D-01, 5.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -12.370382 5 C s 97 11.419130 4 C s
68 -7.758982 3 C s 155 6.138130 6 C s
99 -5.496468 4 C py 143 -5.011821 5 C dyy
127 4.654058 5 C px 113 4.506263 4 C dxz
213 4.421243 8 C s 184 -3.970519 7 C s
Vector 223 Occ=0.000000D+00 E= 2.193765D+00
MO Center= -1.5D+00, 1.3D+00, -8.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.866640 4 C s 126 -1.740587 5 C s
26 -1.379270 1 C dxz 217 -1.262855 8 C s
68 -1.139531 3 C s 113 1.137002 4 C dxz
170 1.048409 6 C dxy 24 0.985435 1 C dxx
55 -0.932636 2 O dxz 72 0.933569 3 C s
Vector 224 Occ=0.000000D+00 E= 2.253341D+00
MO Center= -6.5D-01, 3.5D-01, -4.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.028332 3 C s 97 8.971295 4 C s
184 -8.879797 7 C s 217 -8.680698 8 C s
126 -8.077901 5 C s 155 7.474557 6 C s
214 6.022148 8 C px 188 -5.683404 7 C s
70 5.130836 3 C py 43 -5.008777 2 O s
Vector 225 Occ=0.000000D+00 E= 2.299624D+00
MO Center= 1.6D+00, -1.2D+00, 8.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -5.274070 15 H s 122 5.247460 5 C s
140 4.671129 5 C dxx 142 4.558710 5 C dxz
172 -4.103290 6 C dyy 114 -3.925242 4 C dyy
159 3.920945 6 C s 93 -3.505778 4 C s
169 -3.324333 6 C dxx 330 3.163411 14 H s
Vector 226 Occ=0.000000D+00 E= 2.353307D+00
MO Center= 8.8D-01, -6.2D-01, 4.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.099947 15 H s 114 3.564237 4 C dyy
140 -3.255978 5 C dxx 330 -3.160880 14 H s
142 -3.103632 5 C dxz 126 2.961092 5 C s
122 -2.876814 5 C s 39 -2.751277 2 O s
97 -2.505101 4 C s 10 2.218630 1 C s
Vector 227 Occ=0.000000D+00 E= 2.375449D+00
MO Center= 6.4D-01, -5.8D-01, 3.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.403001 3 C s 39 4.207960 2 O s
217 -3.731559 8 C s 201 -3.603419 7 C dyy
350 3.129010 16 H s 180 -3.091473 7 C s
227 2.685387 8 C dxx 188 -2.302909 7 C s
155 -2.150445 6 C s 229 2.104949 8 C dxz
Vector 228 Occ=0.000000D+00 E= 2.386090D+00
MO Center= -1.2D+00, 4.0D-01, -7.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.185008 3 C s 39 2.763600 2 O s
86 2.297768 3 C dyz 229 2.170488 8 C dxz
217 -2.054129 8 C s 232 1.660152 8 C dzz
330 -1.581921 14 H s 114 1.556558 4 C dyy
188 -1.498891 7 C s 231 1.445622 8 C dyz
Vector 229 Occ=0.000000D+00 E= 2.390579D+00
MO Center= 2.0D+00, -1.6D+00, 1.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.772564 6 C s 97 -2.461064 4 C s
10 -2.435804 1 C s 39 2.427951 2 O s
126 2.366899 5 C s 213 -2.195663 8 C s
128 2.057027 5 C py 155 2.036861 6 C s
72 -2.020906 3 C s 132 1.903347 5 C py
Vector 230 Occ=0.000000D+00 E= 2.399161D+00
MO Center= -1.4D-01, 5.3D-01, -9.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 6.453902 4 C dyy 330 -6.408056 14 H s
72 5.723673 3 C s 340 4.439605 15 H s
93 3.973128 4 C s 142 -3.448317 5 C dxz
140 -3.069413 5 C dxx 101 2.867531 4 C s
83 2.746132 3 C dxy 213 2.731818 8 C s
Vector 231 Occ=0.000000D+00 E= 2.466775D+00
MO Center= 2.1D+00, -1.9D+00, 1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.427771 7 C s 213 -5.617840 8 C s
156 4.436423 6 C px 159 -4.043438 6 C s
217 3.400202 8 C s 158 3.359891 6 C pz
70 -3.200169 3 C py 155 -2.934974 6 C s
128 2.885689 5 C py 72 -2.682069 3 C s
Vector 232 Occ=0.000000D+00 E= 2.511444D+00
MO Center= 2.1D+00, -1.9D+00, 1.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.920262 5 C s 184 -4.169657 7 C s
213 2.634558 8 C s 97 -2.584358 4 C s
157 -2.056141 6 C py 293 -1.626463 10 S dxx
122 -1.593682 5 C s 214 1.443240 8 C px
281 1.419405 10 S px 140 -1.391100 5 C dxx
Vector 233 Occ=0.000000D+00 E= 2.532663D+00
MO Center= -2.3D-01, 5.0D-01, -1.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.713000 2 O s 159 5.174666 6 C s
230 3.262328 8 C dyy 350 -3.173415 16 H s
85 -3.129308 3 C dyy 201 2.977896 7 C dyy
122 -2.841426 5 C s 93 2.777970 4 C s
103 2.753508 4 C py 83 -2.617958 3 C dxy
Vector 234 Occ=0.000000D+00 E= 2.584292D+00
MO Center= -6.2D-01, 2.7D-02, -3.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.556521 3 C dxy 39 4.482568 2 O s
159 3.430240 6 C s 86 2.933621 3 C dyz
157 -2.872147 6 C py 217 -2.861494 8 C s
229 2.833704 8 C dxz 230 -2.756579 8 C dyy
201 -2.701448 7 C dyy 200 2.587760 7 C dxz
Vector 235 Occ=0.000000D+00 E= 2.687973D+00
MO Center= -2.4D-01, 3.7D-01, -1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.998052 2 O s 70 -3.243962 3 C py
72 2.984286 3 C s 41 -2.903561 2 O py
155 2.828075 6 C s 64 -2.781379 3 C s
350 -2.744637 16 H s 242 -2.618909 9 O s
82 -2.477096 3 C dxx 84 -2.364763 3 C dxz
Vector 236 Occ=0.000000D+00 E= 2.727423D+00
MO Center= -9.9D-01, 6.5D-01, -6.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.310988 4 C s 155 5.315817 6 C s
126 -4.657985 5 C s 83 -4.414320 3 C dxy
330 4.298791 14 H s 184 -4.194766 7 C s
68 -3.839250 3 C s 114 -3.830913 4 C dyy
340 -3.790514 15 H s 213 3.545004 8 C s
Vector 237 Occ=0.000000D+00 E= 2.743764D+00
MO Center= -1.5D+00, 1.3D+00, -8.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.901179 3 C s 97 -5.424847 4 C s
68 4.771853 3 C s 330 -4.433615 14 H s
83 4.358746 3 C dxy 114 4.295719 4 C dyy
213 -4.056085 8 C s 184 3.959104 7 C s
340 3.686653 15 H s 155 -3.551914 6 C s
Vector 238 Occ=0.000000D+00 E= 2.792818D+00
MO Center= 5.2D-01, -6.4D-01, 5.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.544731 10 S s 267 2.364797 10 S s
161 2.232393 6 C py 160 -2.069108 6 C px
126 1.944633 5 C s 360 -1.739103 17 H s
184 -1.527476 7 C s 242 1.512535 9 O s
73 -1.391307 3 C px 155 -1.381808 6 C s
Vector 239 Occ=0.000000D+00 E= 2.808134D+00
MO Center= 5.9D-01, -1.2D+00, 7.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.642949 3 C s 126 -3.550748 5 C s
360 2.809911 17 H s 267 -2.651192 10 S s
184 2.556056 7 C s 217 -2.410829 8 C s
157 2.376228 6 C py 156 2.230862 6 C px
97 2.163951 4 C s 242 -1.983812 9 O s
Vector 240 Occ=0.000000D+00 E= 2.823053D+00
MO Center= -9.2D-01, -6.3D-01, -4.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.795302 9 O s 214 4.141429 8 C px
274 -3.563924 10 S s 217 3.150712 8 C s
330 -2.872014 14 H s 114 2.689509 4 C dyy
83 2.626485 3 C dxy 161 -2.597626 6 C py
160 2.539675 6 C px 244 2.539546 9 O py
Vector 241 Occ=0.000000D+00 E= 2.847004D+00
MO Center= -1.5D+00, 1.1D-02, -9.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.333359 9 O s 68 -7.606912 3 C s
228 -5.974131 8 C dxy 214 5.910220 8 C px
83 -5.444690 3 C dxy 184 -4.651501 7 C s
243 4.603420 9 O px 39 -4.452310 2 O s
159 -4.296532 6 C s 97 4.160115 4 C s
Vector 242 Occ=0.000000D+00 E= 2.987516D+00
MO Center= 8.0D-01, 3.8D-01, 5.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.561501 10 S s 14 -1.222857 1 C s
360 -1.210442 17 H s 157 -1.171566 6 C py
156 -1.135356 6 C px 161 1.123257 6 C py
96 1.043708 4 C pz 154 -0.978251 6 C pz
162 -0.955088 6 C pz 185 -0.913205 7 C px
Vector 243 Occ=0.000000D+00 E= 3.009279D+00
MO Center= 8.4D-01, 2.0D-01, 5.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.291845 10 S s 125 1.230436 5 C pz
155 1.072795 6 C s 340 -1.021346 15 H s
126 -0.961782 5 C s 121 -0.827791 5 C pz
170 0.788923 6 C dxy 183 -0.732219 7 C pz
300 -0.695768 11 H s 97 0.670626 4 C s
Vector 244 Occ=0.000000D+00 E= 3.021851D+00
MO Center= -1.6D+00, 2.0D+00, -9.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.776165 3 C s 300 -5.203374 11 H s
217 -5.082217 8 C s 188 -3.251712 7 C s
12 3.127185 1 C py 274 3.082608 10 S s
6 2.893284 1 C s 69 -2.875847 3 C px
97 2.633127 4 C s 10 -2.510695 1 C s
Vector 245 Occ=0.000000D+00 E= 3.040534D+00
MO Center= -4.2D-01, 2.0D-01, -2.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.774161 3 C s 68 1.202293 3 C s
67 1.092427 3 C pz 300 -1.080624 11 H s
217 -0.939093 8 C s 183 -0.922264 7 C pz
160 -0.848796 6 C px 14 -0.838836 1 C s
340 -0.794618 15 H s 73 -0.778172 3 C px
Vector 246 Occ=0.000000D+00 E= 3.063016D+00
MO Center= -4.8D-01, -2.5D-02, -2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.253457 8 C pz 274 1.203615 10 S s
213 -1.188606 8 C s 340 -1.150731 15 H s
330 -1.127375 14 H s 72 -1.111072 3 C s
99 1.109789 4 C py 97 -1.027361 4 C s
70 -0.983261 3 C py 216 -0.962466 8 C pz
Vector 247 Occ=0.000000D+00 E= 3.073939D+00
MO Center= -4.1D-01, 1.6D+00, -1.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 4.618192 14 H s 97 4.318838 4 C s
72 4.051748 3 C s 43 -3.723724 2 O s
70 3.654061 3 C py 99 -3.612647 4 C py
300 -3.401581 11 H s 39 -2.955752 2 O s
69 -2.942586 3 C px 213 2.858189 8 C s
Vector 248 Occ=0.000000D+00 E= 3.159676D+00
MO Center= -1.8D-01, 2.4D-01, -7.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.208278 8 C s 72 4.943290 3 C s
184 4.894742 7 C s 159 4.488101 6 C s
186 2.722530 7 C py 68 2.692740 3 C s
350 2.673419 16 H s 340 -2.515590 15 H s
126 -2.485054 5 C s 188 -2.470148 7 C s
Vector 249 Occ=0.000000D+00 E= 3.178023D+00
MO Center= 8.2D-02, -1.1D-01, 4.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.159375 7 C s 186 5.037935 7 C py
213 -5.013433 8 C s 68 4.360912 3 C s
214 -4.125240 8 C px 155 -3.903063 6 C s
39 3.793434 2 O s 350 3.757765 16 H s
72 2.796782 3 C s 216 -2.737441 8 C pz
Vector 250 Occ=0.000000D+00 E= 3.219445D+00
MO Center= -1.1D+00, 1.0D+00, -6.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.490929 3 C s 97 -5.904983 4 C s
39 4.178399 2 O s 10 4.077773 1 C s
99 4.081932 4 C py 217 -3.770192 8 C s
72 3.476958 3 C s 159 3.178441 6 C s
126 3.091999 5 C s 69 2.851648 3 C px
Vector 251 Occ=0.000000D+00 E= 3.238988D+00
MO Center= -5.6D-01, 7.7D-01, -2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.844020 3 C s 39 4.493573 2 O s
72 4.515275 3 C s 97 -4.151027 4 C s
217 -3.603682 8 C s 43 -3.067277 2 O s
10 2.464741 1 C s 126 2.360378 5 C s
99 2.339527 4 C py 188 -2.192341 7 C s
Vector 252 Occ=0.000000D+00 E= 3.282257D+00
MO Center= -5.6D-01, 6.2D-01, -3.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.161432 2 O s 320 2.722106 13 H s
10 -2.492845 1 C s 184 2.488120 7 C s
72 -1.696619 3 C s 213 -1.396350 8 C s
155 -1.333658 6 C s 14 1.231119 1 C s
186 1.156135 7 C py 6 -1.122261 1 C s
Vector 253 Occ=0.000000D+00 E= 3.288074D+00
MO Center= -8.1D-01, 6.9D-01, -4.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.466319 2 O s 10 -3.922565 1 C s
310 3.388442 12 H s 72 -2.947900 3 C s
320 2.869403 13 H s 242 2.475938 9 O s
246 -1.631478 9 O s 14 1.602623 1 C s
6 -1.571504 1 C s 101 -1.473088 4 C s
Vector 254 Occ=0.000000D+00 E= 3.292900D+00
MO Center= -8.9D-02, 4.4D-01, 1.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -1.992502 9 O s 184 1.833000 7 C s
213 -1.557232 8 C s 217 -1.492983 8 C s
72 1.442704 3 C s 97 -1.358939 4 C s
155 -1.296889 6 C s 126 1.249498 5 C s
214 -0.996711 8 C px 310 -0.953251 12 H s
Vector 255 Occ=0.000000D+00 E= 3.304766D+00
MO Center= -2.0D+00, 1.4D+00, -1.3D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.166199 7 C s 213 -3.626367 8 C s
126 3.121107 5 C s 242 -2.888485 9 O s
155 -2.855324 6 C s 97 -2.755302 4 C s
72 2.463757 3 C s 186 2.108306 7 C py
214 -1.644165 8 C px 217 -1.648570 8 C s
Vector 256 Occ=0.000000D+00 E= 3.311363D+00
MO Center= -1.3D+00, 1.0D+00, -6.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.776196 7 C s 213 -3.625199 8 C s
242 -3.601460 9 O s 126 3.322104 5 C s
155 -3.003460 6 C s 97 -2.693704 4 C s
186 2.263838 7 C py 72 2.230794 3 C s
274 -2.052664 10 S s 214 -1.922340 8 C px
Vector 257 Occ=0.000000D+00 E= 3.368060D+00
MO Center= -1.3D-01, 2.5D-01, -5.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.850957 5 C s 97 -6.765491 4 C s
184 4.572669 7 C s 68 4.309389 3 C s
99 3.755910 4 C py 72 3.149267 3 C s
127 -3.063480 5 C px 330 -2.669828 14 H s
122 -2.601676 5 C s 93 2.374070 4 C s
Vector 258 Occ=0.000000D+00 E= 3.417426D+00
MO Center= -9.3D-01, 4.8D-01, -5.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.228893 9 O s 213 2.751683 8 C s
155 -2.548625 6 C s 310 -2.414502 12 H s
320 -2.425531 13 H s 340 2.151971 15 H s
39 -1.965076 2 O s 6 1.900304 1 C s
14 -1.799961 1 C s 72 1.704712 3 C s
Vector 259 Occ=0.000000D+00 E= 3.447182D+00
MO Center= -5.0D-01, 6.3D-01, -2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.596083 8 C s 126 -2.168148 5 C s
242 1.826470 9 O s 184 -1.690484 7 C s
159 -1.638336 6 C s 155 1.476849 6 C s
274 1.252983 10 S s 186 -1.050660 7 C py
320 -0.920010 13 H s 216 0.906242 8 C pz
Vector 260 Occ=0.000000D+00 E= 3.457948D+00
MO Center= -3.8D-02, 3.2D-01, 1.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.273568 9 O s 155 4.773228 6 C s
184 -3.862508 7 C s 213 3.457988 8 C s
186 -3.059391 7 C py 214 2.109185 8 C px
39 1.952279 2 O s 68 -1.738185 3 C s
157 1.720125 6 C py 97 -1.617548 4 C s
Vector 261 Occ=0.000000D+00 E= 3.473570D+00
MO Center= 3.7D-01, 3.1D-01, 2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.527512 6 C s 217 -4.342997 8 C s
72 3.955342 3 C s 155 -3.951483 6 C s
126 3.872812 5 C s 213 -2.829725 8 C s
74 -2.610125 3 C py 68 2.397369 3 C s
330 -2.273283 14 H s 188 -2.147016 7 C s
Vector 262 Occ=0.000000D+00 E= 3.485211D+00
MO Center= -2.0D-01, 6.5D-01, -9.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.986135 3 C s 217 -6.758806 8 C s
97 -5.681131 4 C s 159 5.447619 6 C s
155 -3.395650 6 C s 188 -3.382006 7 C s
74 -3.278815 3 C py 340 2.420974 15 H s
184 1.928257 7 C s 242 1.851139 9 O s
Vector 263 Occ=0.000000D+00 E= 3.491681D+00
MO Center= 1.2D-02, -1.7D-01, 4.8D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.411669 6 C s 242 2.049107 9 O s
217 1.564488 8 C s 72 -1.527457 3 C s
68 -1.434002 3 C s 196 -0.986830 7 C dyz
185 -0.970406 7 C px 213 -0.951078 8 C s
202 0.852510 7 C dyz 188 0.845092 7 C s
Vector 264 Occ=0.000000D+00 E= 3.499221D+00
MO Center= -2.8D-01, 4.9D-02, -1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.158731 6 C s 68 -7.329105 3 C s
242 6.160925 9 O s 97 5.028919 4 C s
184 -3.451562 7 C s 10 -2.636493 1 C s
69 -2.305267 3 C px 98 -2.224486 4 C px
127 2.196539 5 C px 217 2.178287 8 C s
Vector 265 Occ=0.000000D+00 E= 3.519701D+00
MO Center= -3.2D-01, 4.4D-01, -1.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.854537 4 C s 184 -3.492366 7 C s
242 3.387575 9 O s 213 2.633686 8 C s
10 -2.360021 1 C s 246 -1.857244 9 O s
69 -1.586684 3 C px 155 -1.391844 6 C s
171 -1.271930 6 C dxz 143 1.182165 5 C dyy
Vector 266 Occ=0.000000D+00 E= 3.547609D+00
MO Center= 4.5D-02, 7.3D-01, 7.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.145603 4 C s 213 -2.941406 8 C s
159 2.475597 6 C s 350 2.440014 16 H s
39 -2.258090 2 O s 215 -2.194995 8 C py
217 -2.185352 8 C s 127 2.125143 5 C px
99 -2.104480 4 C py 186 1.797163 7 C py
Vector 267 Occ=0.000000D+00 E= 3.552544D+00
MO Center= 3.5D-02, 1.9D-01, 3.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.896440 7 C s 213 -1.857128 8 C s
242 -1.677313 9 O s 214 -1.403478 8 C px
186 0.955596 7 C py 159 0.856380 6 C s
156 0.816512 6 C px 70 -0.799653 3 C py
274 -0.742418 10 S s 69 0.692176 3 C px
Vector 268 Occ=0.000000D+00 E= 3.569110D+00
MO Center= -4.6D-01, 7.1D-01, -2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.713676 7 C s 97 -5.036822 4 C s
213 -4.174755 8 C s 155 -3.909644 6 C s
242 -3.859102 9 O s 68 3.703540 3 C s
214 -3.107832 8 C px 186 2.741895 7 C py
126 2.147213 5 C s 216 -1.895046 8 C pz
Vector 269 Occ=0.000000D+00 E= 3.571529D+00
MO Center= -1.9D-01, 1.9D-01, -9.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.421757 7 C s 242 -6.209151 9 O s
213 -5.685887 8 C s 97 -5.240106 4 C s
186 5.107632 7 C py 214 -5.131793 8 C px
155 -4.667648 6 C s 216 -3.448013 8 C pz
68 3.295287 3 C s 159 -2.684222 6 C s
Vector 270 Occ=0.000000D+00 E= 3.579195D+00
MO Center= -2.2D-01, 3.2D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.721880 4 C s 71 -0.974441 3 C pz
72 0.876071 3 C s 80 0.879448 3 C dyz
225 -0.874195 8 C dyz 231 0.869534 8 C dyz
98 -0.715778 4 C px 184 -0.673797 7 C s
10 -0.648923 1 C s 202 -0.635381 7 C dyz
Vector 271 Occ=0.000000D+00 E= 3.622059D+00
MO Center= 1.8D-01, -2.2D-03, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.131242 5 C s 97 -4.280493 4 C s
213 -3.439674 8 C s 39 3.411575 2 O s
155 -2.582152 6 C s 70 -2.289390 3 C py
214 -2.296571 8 C px 159 -2.257160 6 C s
242 -1.969796 9 O s 122 -1.874682 5 C s
Vector 272 Occ=0.000000D+00 E= 3.639398D+00
MO Center= -1.5D+00, 1.3D+00, -8.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.986503 8 C s 126 -8.377753 5 C s
39 -8.069157 2 O s 155 6.695037 6 C s
184 -6.523819 7 C s 68 -6.397999 3 C s
97 6.137601 4 C s 242 5.799916 9 O s
99 -4.618656 4 C py 70 4.408225 3 C py
Vector 273 Occ=0.000000D+00 E= 3.684389D+00
MO Center= -1.2D+00, 7.1D-01, -6.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.781096 8 C s 126 -4.854314 5 C s
39 4.417237 2 O s 155 3.919065 6 C s
68 -3.388861 3 C s 184 -3.004758 7 C s
159 2.872388 6 C s 350 -2.820975 16 H s
217 -2.472696 8 C s 97 2.389865 4 C s
Vector 274 Occ=0.000000D+00 E= 3.690630D+00
MO Center= -2.0D+00, 1.5D+00, -1.2D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.131888 8 C s 310 -3.374081 12 H s
9 2.558696 1 C pz 320 2.470362 13 H s
126 -2.363865 5 C s 70 2.226817 3 C py
155 1.967889 6 C s 184 -1.959669 7 C s
28 -1.869837 1 C dyz 13 1.831705 1 C pz
Vector 275 Occ=0.000000D+00 E= 3.699296D+00
MO Center= -1.8D-01, 1.4D-01, -9.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.259917 6 C s 70 -4.726735 3 C py
39 3.932625 2 O s 217 -3.555598 8 C s
74 -3.311103 3 C py 43 3.277888 2 O s
157 2.917000 6 C py 242 -2.597485 9 O s
102 -2.488752 4 C px 99 2.422491 4 C py
Vector 276 Occ=0.000000D+00 E= 3.712219D+00
MO Center= 2.6D-01, 1.8D-01, 1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.082445 5 C s 159 0.959378 6 C s
97 -0.870829 4 C s 115 -0.837464 4 C dyz
232 -0.832662 8 C dzz 229 -0.809872 8 C dxz
39 0.803976 2 O s 310 0.765690 12 H s
129 -0.741047 5 C pz 140 -0.708497 5 C dxx
Vector 277 Occ=0.000000D+00 E= 3.720242D+00
MO Center= 1.5D-01, 1.7D-01, 1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.128967 8 C dxy 155 -1.083556 6 C s
68 1.033142 3 C s 97 -0.893479 4 C s
138 0.837576 5 C dyz 70 0.818873 3 C py
225 0.817026 8 C dyz 231 -0.791739 8 C dyz
126 0.725767 5 C s 222 -0.717933 8 C dxy
Vector 278 Occ=0.000000D+00 E= 3.740806D+00
MO Center= 5.6D-02, 3.7D-01, 7.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.047686 4 C s 68 14.404527 3 C s
126 10.840172 5 C s 155 -9.486743 6 C s
184 7.542642 7 C s 99 5.616962 4 C py
213 -5.589064 8 C s 69 5.072392 3 C px
214 -4.574445 8 C px 127 -4.175930 5 C px
Vector 279 Occ=0.000000D+00 E= 3.762237D+00
MO Center= 2.2D-01, 1.0D-01, 1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.520336 3 C s 97 -4.599085 4 C s
213 -3.552108 8 C s 126 2.862905 5 C s
155 -2.549935 6 C s 184 2.397026 7 C s
186 1.965861 7 C py 10 1.585845 1 C s
98 1.456256 4 C px 242 -1.423973 9 O s
Vector 280 Occ=0.000000D+00 E= 3.767137D+00
MO Center= -1.0D-01, 3.0D-01, -3.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.960513 3 C s 155 3.945044 6 C s
184 -3.701394 7 C s 217 -2.916707 8 C s
68 2.626420 3 C s 10 2.187252 1 C s
126 -2.135939 5 C s 160 -1.891360 6 C px
188 -1.860637 7 C s 330 -1.800266 14 H s
Vector 281 Occ=0.000000D+00 E= 3.775286D+00
MO Center= -3.9D-02, 4.1D-01, 2.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.038227 6 C s 126 6.796470 5 C s
157 -2.746675 6 C py 72 -2.455633 3 C s
159 -2.399488 6 C s 217 2.286893 8 C s
128 -2.200671 5 C py 74 2.078736 3 C py
127 -2.081804 5 C px 184 2.085911 7 C s
Vector 282 Occ=0.000000D+00 E= 3.783098D+00
MO Center= -3.4D-02, 3.7D-01, 6.1D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -12.276486 6 C s 126 11.736617 5 C s
97 -7.179923 4 C s 184 7.169771 7 C s
68 6.938418 3 C s 213 -5.706620 8 C s
157 -4.227940 6 C py 99 4.202099 4 C py
72 -4.023709 3 C s 186 3.918315 7 C py
Vector 283 Occ=0.000000D+00 E= 3.826025D+00
MO Center= -9.1D-02, 5.5D-01, -1.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.515919 8 C s 68 -5.192518 3 C s
184 -4.878744 7 C s 340 -4.196321 15 H s
330 3.933272 14 H s 217 -3.906033 8 C s
39 -3.547741 2 O s 155 3.095115 6 C s
10 2.876649 1 C s 70 2.824872 3 C py
Vector 284 Occ=0.000000D+00 E= 3.851475D+00
MO Center= -1.2D+00, 9.1D-01, -6.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.781193 2 O s 72 5.595646 3 C s
68 5.147250 3 C s 155 -5.169439 6 C s
184 5.089977 7 C s 213 -5.091848 8 C s
126 5.041354 5 C s 97 -4.455469 4 C s
70 -4.080391 3 C py 242 -3.993139 9 O s
Vector 285 Occ=0.000000D+00 E= 3.861135D+00
MO Center= -2.1D-01, 3.3D-01, -7.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.194439 3 C s 213 -6.197539 8 C s
155 -5.409830 6 C s 126 5.367224 5 C s
184 5.191353 7 C s 97 -4.503822 4 C s
72 3.946581 3 C s 39 3.477002 2 O s
214 -3.050576 8 C px 70 -2.901460 3 C py
Vector 286 Occ=0.000000D+00 E= 3.894197D+00
MO Center= 1.3D-01, -3.2D-01, 3.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.804118 8 C s 126 -5.531868 5 C s
68 -5.273791 3 C s 70 4.893721 3 C py
97 4.821524 4 C s 155 4.661616 6 C s
217 4.034898 8 C s 184 -3.961385 7 C s
274 -3.337146 10 S s 39 -3.268632 2 O s
Vector 287 Occ=0.000000D+00 E= 3.901597D+00
MO Center= 1.3D+00, -2.2D+00, 1.6D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.715348 8 C s 159 6.431332 6 C s
217 -4.773686 8 C s 184 4.730593 7 C s
68 4.341969 3 C s 97 -4.078548 4 C s
155 -3.462190 6 C s 126 3.266977 5 C s
101 -2.852586 4 C s 74 -2.407826 3 C py
Vector 288 Occ=0.000000D+00 E= 3.918228D+00
MO Center= 3.7D-01, -1.5D-01, 4.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.492257 5 C s 267 -2.451688 10 S s
157 -1.742824 6 C py 160 1.736101 6 C px
159 1.719999 6 C s 274 -1.559650 10 S s
161 -1.521983 6 C py 266 -1.364100 10 S s
231 -1.293883 8 C dyz 144 1.126810 5 C dyz
Vector 289 Occ=0.000000D+00 E= 3.927741D+00
MO Center= 3.7D-01, -4.9D-01, 4.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.739869 10 S s 68 3.005765 3 C s
266 2.427181 10 S s 184 1.935942 7 C s
159 -1.889357 6 C s 213 -1.735668 8 C s
14 -1.566410 1 C s 160 -1.493571 6 C px
157 1.464105 6 C py 228 1.387446 8 C dxy
Vector 290 Occ=0.000000D+00 E= 3.954054D+00
MO Center= 5.5D-01, -3.7D-01, 4.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.833316 8 C s 217 3.619943 8 C s
184 -3.471169 7 C s 14 -2.708120 1 C s
155 2.629239 6 C s 122 2.570107 5 C s
143 2.500590 5 C dyy 98 -2.349801 4 C px
274 -2.295918 10 S s 156 -2.273441 6 C px
Vector 291 Occ=0.000000D+00 E= 3.967322D+00
MO Center= -2.7D+00, 1.8D+00, -1.5D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.214972 8 C s 159 -1.007939 6 C s
161 -0.766709 6 C py 199 -0.747198 7 C dxy
274 -0.705946 10 S s 185 -0.681609 7 C px
160 0.653293 6 C px 305 -0.644311 11 H pz
103 -0.638990 4 C py 314 0.595752 12 H py
Vector 292 Occ=0.000000D+00 E= 3.978315D+00
MO Center= -2.2D-01, 3.9D-01, 1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.839820 3 C s 213 -9.010684 8 C s
155 -6.850932 6 C s 184 6.798026 7 C s
97 -6.728368 4 C s 126 6.111238 5 C s
70 -4.650803 3 C py 214 -4.300999 8 C px
242 -3.791108 9 O s 186 3.658626 7 C py
Vector 293 Occ=0.000000D+00 E= 3.990177D+00
MO Center= -4.5D-01, -2.2D-01, -8.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 3.813750 8 C py 126 3.345315 5 C s
10 3.094636 1 C s 184 3.099495 7 C s
70 2.903477 3 C py 155 -2.815119 6 C s
97 -2.164847 4 C s 185 -2.007732 7 C px
14 1.993693 1 C s 39 -1.785679 2 O s
Vector 294 Occ=0.000000D+00 E= 4.027876D+00
MO Center= 8.4D-02, -4.3D-01, 4.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.406597 5 C s 155 -3.618048 6 C s
242 3.087503 9 O s 97 -2.879003 4 C s
127 -2.140148 5 C px 266 2.045691 10 S s
170 1.970967 6 C dxy 172 1.805387 6 C dyy
267 1.788103 10 S s 199 1.774783 7 C dxy
Vector 295 Occ=0.000000D+00 E= 4.087630D+00
MO Center= -2.7D+00, 1.5D+00, -1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.094093 10 S s 217 1.011196 8 C s
160 0.812992 6 C px 323 -0.774340 13 H px
161 -0.670368 6 C py 326 0.652316 13 H px
318 -0.635912 12 H pz 68 0.622191 3 C s
188 0.607221 7 C s 267 -0.606698 10 S s
Vector 296 Occ=0.000000D+00 E= 4.101238D+00
MO Center= -4.7D-01, 7.8D-01, -2.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.282933 3 C s 155 6.190993 6 C s
68 -5.625615 3 C s 213 5.527699 8 C s
217 -4.886117 8 C s 184 -4.848806 7 C s
126 -3.806006 5 C s 101 3.610247 4 C s
97 3.559698 4 C s 188 -3.473761 7 C s
Vector 297 Occ=0.000000D+00 E= 4.121838D+00
MO Center= 6.1D-01, 1.0D+00, 4.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -9.141713 8 C s 68 8.933338 3 C s
155 -8.533320 6 C s 184 7.454637 7 C s
126 6.547827 5 C s 97 -5.839553 4 C s
70 -3.863304 3 C py 72 3.364456 3 C s
215 -3.146297 8 C py 83 -2.999165 3 C dxy
Vector 298 Occ=0.000000D+00 E= 4.125865D+00
MO Center= 3.9D-01, 8.5D-01, 3.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.874116 3 C s 155 -8.731188 6 C s
213 -8.586514 8 C s 184 7.597911 7 C s
126 6.477695 5 C s 97 -5.943845 4 C s
70 -3.498740 3 C py 215 -2.946070 8 C py
83 -2.923863 3 C dxy 99 2.719054 4 C py
Vector 299 Occ=0.000000D+00 E= 4.161771D+00
MO Center= 6.5D-01, -6.5D-01, 3.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.696486 3 C s 213 -4.480664 8 C s
155 -4.383813 6 C s 184 3.710975 7 C s
126 3.267170 5 C s 97 -2.783397 4 C s
70 -1.972073 3 C py 99 1.499424 4 C py
186 1.497541 7 C py 214 -1.495505 8 C px
Vector 300 Occ=0.000000D+00 E= 4.172716D+00
MO Center= 7.5D-01, 2.0D-01, 4.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.985301 6 C px 274 -0.765479 10 S s
267 -0.717258 10 S s 217 0.627357 8 C s
266 -0.629590 10 S s 355 0.628618 16 H pz
335 -0.582833 14 H pz 72 -0.561843 3 C s
338 0.551527 14 H pz 75 0.539510 3 C pz
Vector 301 Occ=0.000000D+00 E= 4.192239D+00
MO Center= -8.3D-01, 9.9D-01, -4.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.369885 3 C s 155 -3.334098 6 C s
97 -3.004247 4 C s 64 -2.614392 3 C s
126 2.363770 5 C s 151 2.246880 6 C s
274 -2.188800 10 S s 72 2.106970 3 C s
180 -2.098679 7 C s 184 1.985813 7 C s
Vector 302 Occ=0.000000D+00 E= 4.225995D+00
MO Center= -4.1D-01, 5.6D-01, -2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.018330 4 C s 184 -8.905156 7 C s
155 6.965279 6 C s 126 -6.105134 5 C s
68 -5.285088 3 C s 213 5.028555 8 C s
114 -4.285525 4 C dyy 330 4.215763 14 H s
93 -3.425718 4 C s 340 -2.997635 15 H s
Vector 303 Occ=0.000000D+00 E= 4.243521D+00
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.935379 4 C s 126 -1.835799 5 C s
68 -1.786493 3 C s 10 -1.578310 1 C s
340 -1.559534 15 H s 184 -1.550980 7 C s
155 1.342968 6 C s 159 1.236285 6 C s
114 -1.210976 4 C dyy 213 1.156563 8 C s
Vector 304 Occ=0.000000D+00 E= 4.261343D+00
MO Center= -3.3D-01, 1.8D-01, -1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.486359 5 C s 97 -6.457882 4 C s
155 -6.004726 6 C s 184 4.775654 7 C s
159 4.366927 6 C s 213 -3.631845 8 C s
68 2.732594 3 C s 217 -2.726267 8 C s
122 -2.657658 5 C s 99 2.145134 4 C py
Vector 305 Occ=0.000000D+00 E= 4.275433D+00
MO Center= -6.6D-01, 5.8D-01, -3.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.968165 5 C s 97 -4.752219 4 C s
155 -3.675325 6 C s 122 -3.401310 5 C s
340 3.384711 15 H s 68 3.292371 3 C s
350 -3.177580 16 H s 201 2.734467 7 C dyy
213 -2.629202 8 C s 140 -2.529836 5 C dxx
Vector 306 Occ=0.000000D+00 E= 4.289521D+00
MO Center= 6.7D-02, -7.5D-02, 1.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.832646 6 C s 217 -4.266260 8 C s
242 -2.985412 9 O s 267 -2.866267 10 S s
184 2.814205 7 C s 266 -2.754588 10 S s
72 2.585056 3 C s 74 -2.476732 3 C py
155 -2.374042 6 C s 68 -2.279655 3 C s
Vector 307 Occ=0.000000D+00 E= 4.305176D+00
MO Center= -1.2D+00, 7.2D-01, -7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.785031 8 C s 159 -4.743377 6 C s
97 4.448084 4 C s 126 -4.267142 5 C s
72 -3.454821 3 C s 350 2.598351 16 H s
330 2.539340 14 H s 114 -2.503289 4 C dyy
188 2.488249 7 C s 122 2.454872 5 C s
Vector 308 Occ=0.000000D+00 E= 4.322547D+00
MO Center= 1.1D+00, -1.8D-01, 9.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.535892 7 C s 97 -4.870225 4 C s
68 3.818565 3 C s 213 -3.367618 8 C s
266 3.104113 10 S s 267 3.062749 10 S s
161 2.513161 6 C py 159 2.497909 6 C s
340 -2.255507 15 H s 128 2.229747 5 C py
Vector 309 Occ=0.000000D+00 E= 4.359370D+00
MO Center= 4.5D-01, -6.5D-02, 3.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.197338 6 C s 126 7.715728 5 C s
184 6.526589 7 C s 97 -5.697518 4 C s
213 -5.281821 8 C s 180 -4.807104 7 C s
93 4.695064 4 C s 122 -4.663917 5 C s
72 4.628738 3 C s 151 4.583540 6 C s
Vector 310 Occ=0.000000D+00 E= 4.395681D+00
MO Center= -2.9D-01, -4.4D-02, -1.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.550735 6 C s 217 4.224865 8 C s
159 -3.914153 6 C s 39 3.753299 2 O s
70 -2.914840 3 C py 213 -2.842435 8 C s
184 -2.526782 7 C s 72 -2.362429 3 C s
185 -2.255423 7 C px 340 -2.254334 15 H s
Vector 311 Occ=0.000000D+00 E= 4.428246D+00
MO Center= -1.8D+00, 1.0D+00, -9.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.411832 1 C s 155 3.928778 6 C s
72 3.468378 3 C s 39 -3.123239 2 O s
43 -3.099774 2 O s 14 2.646860 1 C s
126 -2.442096 5 C s 215 2.378180 8 C py
101 2.095990 4 C s 70 1.903636 3 C py
Vector 312 Occ=0.000000D+00 E= 4.468042D+00
MO Center= 2.2D-01, 1.2D-01, 2.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.340036 4 C s 217 -5.797883 8 C s
68 -5.711231 3 C s 72 5.731182 3 C s
155 -3.412456 6 C s 93 -3.367305 4 C s
201 3.097219 7 C dyy 340 -3.081623 15 H s
188 -3.058084 7 C s 350 -2.893462 16 H s
Vector 313 Occ=0.000000D+00 E= 4.490313D+00
MO Center= 7.9D-01, 1.1D+00, 5.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -5.758479 5 C py 98 5.694301 4 C px
184 -5.106662 7 C s 70 4.858466 3 C py
72 -3.824922 3 C s 100 3.640696 4 C pz
157 -3.575922 6 C py 156 -3.535767 6 C px
185 -3.110794 7 C px 99 -2.890756 4 C py
Vector 314 Occ=0.000000D+00 E= 4.553552D+00
MO Center= -6.7D-02, -4.9D-01, -6.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.634095 8 C s 340 -5.070554 15 H s
142 4.475980 5 C dxz 72 4.298163 3 C s
159 -4.200935 6 C s 114 -3.848386 4 C dyy
330 3.848720 14 H s 141 3.375412 5 C dxy
101 3.294855 4 C s 185 3.232254 7 C px
Vector 315 Occ=0.000000D+00 E= 4.586385D+00
MO Center= 3.3D-01, -1.0D-02, 2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 4.435263 14 H s 114 -3.860354 4 C dyy
155 3.832708 6 C s 72 -3.483611 3 C s
170 -3.163630 6 C dxy 340 -3.144257 15 H s
215 3.107805 8 C py 69 2.846732 3 C px
185 -2.826664 7 C px 83 -2.790280 3 C dxy
Vector 316 Occ=0.000000D+00 E= 4.646787D+00
MO Center= -1.4D+00, 1.1D+00, -8.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.294985 8 C s 70 3.821073 3 C py
83 3.828080 3 C dxy 10 3.679554 1 C s
228 3.049406 8 C dxy 215 2.985426 8 C py
230 -2.955155 8 C dyy 72 2.605508 3 C s
170 -2.500359 6 C dxy 198 2.453274 7 C dxx
Vector 317 Occ=0.000000D+00 E= 4.725832D+00
MO Center= -6.9D-01, 1.0D+00, -3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.498253 3 C s 83 -4.873360 3 C dxy
230 4.758776 8 C dyy 93 4.425037 4 C s
122 -4.048978 5 C s 98 3.885102 4 C px
209 3.878855 8 C s 97 -3.792635 4 C s
128 -3.637778 5 C py 64 -3.615923 3 C s
Vector 318 Occ=0.000000D+00 E= 4.879279D+00
MO Center= 4.2D-01, 5.7D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.281195 3 C s 217 -5.922467 8 C s
97 4.730500 4 C s 159 3.508284 6 C s
188 -3.331874 7 C s 184 -3.187225 7 C s
350 2.939715 16 H s 83 2.721218 3 C dxy
160 -2.402523 6 C px 74 -2.375481 3 C py
Vector 319 Occ=0.000000D+00 E= 4.931366D+00
MO Center= 2.8D-01, 6.1D-02, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.510678 15 H s 68 3.585534 3 C s
142 -3.459777 5 C dxz 141 -3.094801 5 C dxy
330 -2.813265 14 H s 114 2.509121 4 C dyy
126 -2.331019 5 C s 43 -2.310276 2 O s
213 2.150197 8 C s 155 -2.117132 6 C s
Vector 320 Occ=0.000000D+00 E= 5.131118D+00
MO Center= 4.1D-01, 2.1D-02, 2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.723983 6 C s 217 -3.498121 8 C s
74 -2.558535 3 C py 161 2.327831 6 C py
103 2.298266 4 C py 68 2.279664 3 C s
201 2.259545 7 C dyy 274 2.207793 10 S s
170 2.082135 6 C dxy 190 -2.002296 7 C py
Vector 321 Occ=0.000000D+00 E= 5.171085D+00
MO Center= -2.6D+00, 1.6D+00, -1.5D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.185112 1 C pz 22 -1.099143 1 C dyz
72 -1.081169 3 C s 310 -0.835323 12 H s
325 0.725015 13 H pz 320 0.688384 13 H s
19 0.638765 1 C dxy 217 0.631134 8 C s
7 -0.625164 1 C px 313 -0.587973 12 H px
Vector 322 Occ=0.000000D+00 E= 5.207545D+00
MO Center= -1.5D+00, 2.0D+00, -9.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.472959 3 C s 38 1.282447 2 O pz
42 -1.031750 2 O pz 217 -1.018905 8 C s
34 -1.002010 2 O pz 188 -0.738086 7 C s
75 -0.726431 3 C pz 36 -0.706942 2 O px
160 -0.685298 6 C px 213 0.677984 8 C s
Vector 323 Occ=0.000000D+00 E= 5.230123D+00
MO Center= -2.4D+00, 2.1D+00, -1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.712824 3 C py 39 -1.611189 2 O s
8 -1.514648 1 C py 213 1.411607 8 C s
300 1.165796 11 H s 68 -1.135254 3 C s
215 1.127825 8 C py 16 1.006406 1 C py
304 -0.888910 11 H py 19 0.828456 1 C dxy
Vector 324 Occ=0.000000D+00 E= 5.234905D+00
MO Center= 3.5D-01, -3.5D-01, 2.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.879971 3 C s 217 -2.590504 8 C s
188 -1.814326 7 C s 219 -1.442291 8 C py
182 -1.435107 7 C py 101 1.395241 4 C s
131 1.293567 5 C px 211 -1.209455 8 C py
94 -1.199331 4 C px 112 1.135121 4 C dxy
Vector 325 Occ=0.000000D+00 E= 5.301958D+00
MO Center= -1.7D-01, 6.2D-01, -5.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.177746 3 C s 217 -2.946963 8 C s
114 2.824493 4 C dyy 142 -2.212984 5 C dxz
340 2.204466 15 H s 330 -2.069772 14 H s
140 -2.030650 5 C dxx 83 1.932689 3 C dxy
188 -1.869421 7 C s 93 1.599468 4 C s
Vector 326 Occ=0.000000D+00 E= 5.307917D+00
MO Center= -1.1D+00, 9.3D-03, -7.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.449903 3 C s 217 -2.121680 8 C s
114 1.963861 4 C dyy 83 1.601796 3 C dxy
142 -1.605362 5 C dxz 340 1.509644 15 H s
330 -1.453530 14 H s 213 1.436593 8 C s
184 -1.372618 7 C s 140 -1.325928 5 C dxx
Vector 327 Occ=0.000000D+00 E= 5.362686D+00
MO Center= 3.4D-01, 1.2D-02, 2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.974000 3 C s 217 -3.312432 8 C s
124 2.603133 5 C py 112 2.053035 4 C dxy
188 -2.001278 7 C s 153 1.876750 6 C py
94 -1.798606 4 C px 97 -1.742138 4 C s
181 1.732606 7 C px 101 1.715674 4 C s
Vector 328 Occ=0.000000D+00 E= 5.627952D+00
MO Center= -1.6D+00, 6.5D-03, -1.0D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.228336 3 C py 72 3.494522 3 C s
215 3.265680 8 C py 217 -3.001818 8 C s
10 2.862911 1 C s 43 -2.282888 2 O s
159 2.076852 6 C s 99 -1.905515 4 C py
228 1.884058 8 C dxy 185 -1.857002 7 C px
Vector 329 Occ=0.000000D+00 E= 5.718343D+00
MO Center= -1.4D+00, 1.4D+00, -8.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.372311 4 C s 215 -3.446723 8 C py
69 -3.256522 3 C px 126 -3.012743 5 C s
184 -2.606095 7 C s 185 2.203770 7 C px
71 -2.146427 3 C pz 155 2.047279 6 C s
213 1.888961 8 C s 98 -1.826960 4 C px
Vector 330 Occ=0.000000D+00 E= 6.086408D+00
MO Center= -1.2D+00, 1.8D+00, -7.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.873758 8 C s 97 3.382288 4 C s
83 2.739302 3 C dxy 70 2.710799 3 C py
184 -2.702576 7 C s 68 -2.525216 3 C s
214 2.305314 8 C px 126 -1.941201 5 C s
159 1.824689 6 C s 86 1.745249 3 C dyz
Vector 331 Occ=0.000000D+00 E= 6.486528D+00
MO Center= -1.6D+00, -4.5D-01, -1.0D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.645056 4 C s 68 4.512543 3 C s
184 4.276821 7 C s 72 -3.835949 3 C s
155 -3.654095 6 C s 217 3.312303 8 C s
126 3.295144 5 C s 213 -3.279781 8 C s
229 -3.011516 8 C dxz 83 -2.947792 3 C dxy
Vector 332 Occ=0.000000D+00 E= 7.049722D+00
MO Center= -1.9D+00, -5.7D-01, -1.2D+00, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 1.562183 9 O dyz 251 -0.920821 9 O dxy
260 -0.823119 9 O dyz 257 0.476113 9 O dxy
159 0.455948 6 C s 231 0.442046 8 C dyz
10 0.433911 1 C s 217 -0.360253 8 C s
252 -0.349329 9 O dxz 14 0.333939 1 C s
Vector 333 Occ=0.000000D+00 E= 7.121194D+00
MO Center= -1.4D+00, 1.8D+00, -9.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.593069 2 O dyz 57 -1.039345 2 O dyz
48 -0.984264 2 O dxy 72 0.730421 3 C s
54 0.620015 2 O dxy 213 -0.610772 8 C s
28 0.566135 1 C dyz 217 -0.483361 8 C s
70 -0.452518 3 C py 39 0.414426 2 O s
Vector 334 Occ=0.000000D+00 E= 7.192769D+00
MO Center= -1.9D+00, -6.0D-01, -1.2D+00, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.871295 1 C s 230 1.739947 8 C dyy
83 -1.698505 3 C dxy 228 -1.340531 8 C dxy
64 -1.107768 3 C s 97 -1.093037 4 C s
43 -1.057335 2 O s 198 -1.043183 7 C dxx
68 1.028094 3 C s 86 -1.024528 3 C dyz
Vector 335 Occ=0.000000D+00 E= 7.199611D+00
MO Center= -1.4D+00, 1.8D+00, -9.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.965333 2 O dxz 47 -0.814092 2 O dxx
52 0.797662 2 O dzz 55 -0.672490 2 O dxz
86 0.585661 3 C dyz 58 -0.580136 2 O dzz
53 0.570122 2 O dxx 254 0.421609 9 O dyz
70 -0.419384 3 C py 26 -0.377995 1 C dxz
Vector 336 Occ=0.000000D+00 E= 7.285779D+00
MO Center= -1.8D+00, -1.5D-01, -1.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -0.803106 9 O dzz 250 0.777361 9 O dxx
252 -0.697247 9 O dxz 261 0.595450 9 O dzz
256 -0.558781 9 O dxx 258 0.503970 9 O dxz
51 -0.500541 2 O dyz 227 -0.452409 8 C dxx
254 -0.450668 9 O dyz 86 0.413492 3 C dyz
Vector 337 Occ=0.000000D+00 E= 7.319287D+00
MO Center= -1.4D+00, 2.0D+00, -8.6D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.405667 2 O s 97 -2.522951 4 C s
41 -1.749416 2 O py 93 1.601840 4 C s
84 -1.559571 3 C dxz 82 -1.460235 3 C dxx
64 -1.311432 3 C s 114 1.209290 4 C dyy
69 1.191121 3 C px 126 1.184700 5 C s
Vector 338 Occ=0.000000D+00 E= 7.516556D+00
MO Center= -1.9D+00, -3.7D-01, -1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.202038 3 C s 228 2.069095 8 C dxy
215 -1.479834 8 C py 231 1.373308 8 C dyz
10 -1.060000 1 C s 251 -1.026793 9 O dxy
83 0.977350 3 C dxy 257 0.960905 9 O dxy
69 -0.933458 3 C px 244 0.899431 9 O py
Vector 339 Occ=0.000000D+00 E= 7.622084D+00
MO Center= -1.8D+00, 1.7D-01, -1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.710155 9 O s 184 -4.191187 7 C s
68 -3.191591 3 C s 214 3.121478 8 C px
155 2.196771 6 C s 97 2.081290 4 C s
213 2.059343 8 C s 227 -2.042635 8 C dxx
216 2.025226 8 C pz 180 1.959850 7 C s
Vector 340 Occ=0.000000D+00 E= 7.699601D+00
MO Center= -1.5D+00, 1.6D+00, -9.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.120582 9 O s 39 -2.816822 2 O s
85 2.247677 3 C dyy 209 -2.158614 8 C s
68 -2.139976 3 C s 184 -2.100393 7 C s
213 2.104907 8 C s 97 1.990782 4 C s
230 -1.848600 8 C dyy 214 1.676909 8 C px
Vector 341 Occ=0.000000D+00 E= 7.746525D+00
MO Center= -1.5D+00, 1.6D+00, -9.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -4.996667 9 O s 213 -4.962922 8 C s
68 4.881848 3 C s 184 4.130838 7 C s
39 3.772133 2 O s 70 -3.763576 3 C py
214 -3.441374 8 C px 97 -3.337760 4 C s
64 -2.469686 3 C s 155 -2.426999 6 C s
Vector 342 Occ=0.000000D+00 E= 8.763436D+00
MO Center= 8.2D-01, -1.9D-03, 5.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.041262 6 C s 122 3.965117 5 C s
93 2.947880 4 C s 155 2.872949 6 C s
126 2.839861 5 C s 180 2.819321 7 C s
68 2.424116 3 C s 184 2.003075 7 C s
163 -1.864391 6 C dxx 168 -1.870529 6 C dzz
Vector 343 Occ=0.000000D+00 E= 8.880239D+00
MO Center= 2.1D-01, 4.2D-01, 1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.330664 4 C s 68 4.298810 3 C s
180 -3.386218 7 C s 155 -3.029482 6 C s
64 2.900922 3 C s 72 2.743906 3 C s
151 -2.740853 6 C s 97 2.329189 4 C s
108 -1.873075 4 C dyy 110 -1.865598 4 C dzz
Vector 344 Occ=0.000000D+00 E= 8.924322D+00
MO Center= -3.1D-01, -2.0D-02, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 4.795536 8 C s 68 3.820855 3 C s
213 3.324486 8 C s 64 2.877192 3 C s
122 -2.786254 5 C s 180 2.565273 7 C s
184 2.297331 7 C s 221 -2.169658 8 C dxx
224 -2.163086 8 C dyy 226 -2.165791 8 C dzz
Vector 345 Occ=0.000000D+00 E= 8.972588D+00
MO Center= -2.5D+00, 1.9D+00, -1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.360366 1 C s 6 5.343657 1 C s
27 -3.241807 1 C dyy 18 -3.165790 1 C dxx
21 -3.145838 1 C dyy 23 -3.156605 1 C dzz
29 -3.116811 1 C dzz 24 -3.055456 1 C dxx
43 -2.109982 2 O s 14 1.933760 1 C s
Vector 346 Occ=0.000000D+00 E= 9.076260D+00
MO Center= 1.1D-01, 1.8D-01, 9.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.739463 8 C s 126 5.068439 5 C s
68 -4.549542 3 C s 122 3.311612 5 C s
209 3.085769 8 C s 155 -2.691104 6 C s
10 -2.234228 1 C s 151 -2.155993 6 C s
184 -2.077043 7 C s 227 -2.011352 8 C dxx
Vector 347 Occ=0.000000D+00 E= 9.114476D+00
MO Center= 2.3D-01, 1.0D-01, 1.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.442757 6 C s 97 5.385214 4 C s
184 5.398939 7 C s 68 -4.600523 3 C s
155 -4.181323 6 C s 217 -3.453191 8 C s
180 3.201473 7 C s 93 2.910426 4 C s
151 -2.518358 6 C s 64 -2.382981 3 C s
Vector 348 Occ=0.000000D+00 E= 9.214943D+00
MO Center= 3.4D-01, 2.0D-01, 2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.435691 4 C s 126 7.220838 5 C s
213 -7.092943 8 C s 68 6.874642 3 C s
155 -6.702153 6 C s 184 6.615249 7 C s
159 2.569505 6 C s 122 2.265572 5 C s
93 -2.113952 4 C s 217 -1.979247 8 C s
Vector 349 Occ=0.000000D+00 E= 1.249280D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 5.259590 10 S s 267 4.533440 10 S s
264 -3.194050 10 S s 160 -3.059152 6 C px
274 2.966226 10 S s 161 2.640952 6 C py
287 -2.522040 10 S dxx 290 -2.519711 10 S dyy
292 -2.520199 10 S dzz 217 -2.450832 8 C s
Vector 350 Occ=0.000000D+00 E= 1.750564D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.388925 7 C s 273 -1.282614 10 S pz
270 1.123364 10 S pz 72 1.098194 3 C s
280 0.915144 10 S pz 217 -0.878432 8 C s
157 0.866101 6 C py 156 0.838166 6 C px
185 0.819941 7 C px 128 0.771421 5 C py
Vector 351 Occ=0.000000D+00 E= 1.761084D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.623513 5 C s 274 -1.324705 10 S s
217 1.191635 8 C s 271 1.049604 10 S px
160 1.017751 6 C px 97 -0.965940 4 C s
268 -0.912251 10 S px 272 0.895606 10 S py
72 -0.874201 3 C s 157 -0.865340 6 C py
Vector 352 Occ=0.000000D+00 E= 1.788757D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.533120 7 C s 155 -3.059344 6 C s
126 2.958470 5 C s 159 -2.874921 6 C s
213 -2.386713 8 C s 217 1.951828 8 C s
97 -1.846683 4 C s 156 1.835281 6 C px
157 -1.688500 6 C py 186 1.684277 7 C py
Vector 353 Occ=0.000000D+00 E= 1.799969D+01
MO Center= -1.5D+00, 1.4D+00, -9.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 6.522780 2 O s 39 6.305870 2 O s
238 3.794121 9 O s 242 3.455439 9 O s
50 -2.891710 2 O dyy 47 -2.857680 2 O dxx
52 -2.868179 2 O dzz 53 -2.539475 2 O dxx
58 -2.502555 2 O dzz 56 -2.426501 2 O dyy
Vector 354 Occ=0.000000D+00 E= 1.814281D+01
MO Center= -1.8D+00, 7.6D-03, -1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.662405 9 O s 238 6.328490 9 O s
213 4.875567 8 C s 39 -4.760342 2 O s
68 -4.449673 3 C s 184 -3.891140 7 C s
35 -3.634662 2 O s 214 3.079916 8 C px
97 3.052835 4 C s 72 -3.005725 3 C s
Vector 355 Occ=0.000000D+00 E= 3.489141D+01
MO Center= 4.1D-01, 1.0D-01, 2.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.316944 5 C s 126 3.215455 5 C s
180 3.174507 7 C s 68 3.108586 3 C s
213 3.115606 8 C s 184 2.939857 7 C s
93 2.737703 4 C s 10 2.633016 1 C s
97 2.520564 4 C s 151 2.255323 6 C s
Vector 356 Occ=0.000000D+00 E= 3.550962D+01
MO Center= -2.4D+00, 1.7D+00, -1.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.648686 1 C s 6 4.584056 1 C s
2 -4.364929 1 C s 27 -3.348542 1 C dyy
29 -3.235133 1 C dzz 24 -3.185890 1 C dxx
18 -2.671267 1 C dxx 21 -2.677787 1 C dyy
23 -2.679732 1 C dzz 1 2.444900 1 C s
Vector 357 Occ=0.000000D+00 E= 3.595672D+01
MO Center= 5.6D-01, -2.1D-01, 3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.790992 5 C s 184 -4.714368 7 C s
122 4.040871 5 C s 180 -4.016360 7 C s
118 -3.165529 5 C s 176 3.085624 7 C s
72 2.671778 3 C s 10 -2.512418 1 C s
201 2.419415 7 C dyy 140 -2.366664 5 C dxx
Vector 358 Occ=0.000000D+00 E= 3.601583D+01
MO Center= -2.0D-01, 5.4D-01, -9.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.944821 8 C s 97 -5.089368 4 C s
93 -3.962299 4 C s 209 3.692314 8 C s
184 -3.457185 7 C s 205 -3.255507 8 C s
89 3.111859 4 C s 126 3.058260 5 C s
114 2.596676 4 C dyy 227 -2.557067 8 C dxx
Vector 359 Occ=0.000000D+00 E= 3.625853D+01
MO Center= -1.3D-01, 6.7D-01, -5.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.563439 3 C s 159 -6.036982 6 C s
64 4.212193 3 C s 155 3.883808 6 C s
60 -3.840734 3 C s 97 -3.414037 4 C s
217 3.341407 8 C s 85 -3.316340 3 C dyy
74 3.056025 3 C py 82 -3.039168 3 C dxx
Vector 360 Occ=0.000000D+00 E= 3.632265D+01
MO Center= 5.8D-01, -2.4D-01, 3.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.188700 6 C s 151 4.958954 6 C s
72 -3.658436 3 C s 147 -3.653383 6 C s
217 3.634783 8 C s 159 -2.699691 6 C s
209 -2.660772 8 C s 172 -2.570718 6 C dyy
169 -2.499686 6 C dxx 93 -2.459098 4 C s
Vector 361 Occ=0.000000D+00 E= 3.666528D+01
MO Center= 7.1D-02, 1.7D-01, 5.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.216005 8 C s 97 4.386939 4 C s
184 -4.144572 7 C s 68 -4.083964 3 C s
126 -3.547947 5 C s 155 3.224675 6 C s
159 -3.237482 6 C s 93 2.997819 4 C s
209 2.851333 8 C s 180 -2.712193 7 C s
Vector 362 Occ=0.000000D+00 E= 6.775844D+01
MO Center= -1.8D+00, 1.9D-01, -1.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.577136 9 O s 238 4.222557 9 O s
39 3.663073 2 O s 234 -3.622416 9 O s
35 2.965371 2 O s 31 -2.450442 2 O s
233 2.253954 9 O s 213 2.223573 8 C s
261 -2.213342 9 O dzz 256 -2.201507 9 O dxx
Vector 363 Occ=0.000000D+00 E= 6.852825D+01
MO Center= -1.5D+00, 1.3D+00, -9.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.310330 2 O s 242 -5.629697 9 O s
213 -5.178741 8 C s 68 4.972535 3 C s
35 4.252126 2 O s 184 4.106638 7 C s
31 -3.677721 2 O s 70 -3.503719 3 C py
72 3.367848 3 C s 97 -3.273287 4 C s
Vector 364 Occ=0.000000D+00 E= 1.947623D+02
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 1.950479 10 S s 264 -1.742753 10 S s
262 -1.553833 10 S s 266 1.199218 10 S s
267 1.059229 10 S s 265 0.835855 10 S s
160 -0.742454 6 C px 274 0.729491 10 S s
161 0.641190 6 C py 287 -0.609248 10 S dxx
center of mass
--------------
x = 0.05373203 y = -0.04976251 z = 0.01250504
moments of inertia (a.u.)
------------------
1849.652860395167 898.908249758749 -929.373944196683
898.908249758749 2130.969743389246 508.866841959733
-929.373944196683 508.866841959733 2847.726859900865
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -41.000000 -41.000000 81.000000
1 1 0 0 0.420912 0.237652 0.237652 -0.054391
1 0 1 0 0.634860 0.366105 0.366105 -0.097349
1 0 0 1 0.592310 0.399530 0.399530 -0.206750
2 2 0 0 -65.879786 -454.311704 -454.311704 842.743623
2 1 1 0 1.985903 241.152686 241.152686 -480.319468
2 1 0 1 -6.946244 -254.395209 -254.395209 501.844173
2 0 2 0 -59.746426 -379.936434 -379.936434 700.126442
2 0 1 1 -0.905929 137.521787 137.521787 -275.949504
2 0 0 2 -57.849220 -184.899535 -184.899535 311.949849
Line search:
step= 1.00 grad=-4.3D-06 hess= 1.5D-06 energy= -819.791624 mode=accept
new step= 1.00 predicted energy= -819.791624
--------
Step 8
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.60972990 1.94047278 -1.51121166
2 O 8.0000 -1.36523921 2.15241585 -0.85277719
3 C 6.0000 -0.61675522 1.09310147 -0.35552364
4 C 6.0000 0.49386216 1.47470587 0.37470140
5 C 6.0000 1.38963603 0.54765274 0.92506033
6 C 6.0000 1.13967514 -0.80180828 0.69948664
7 C 6.0000 0.03377119 -1.21212063 -0.03228089
8 C 6.0000 -0.92710797 -0.30607183 -0.59229249
9 O 8.0000 -1.93850686 -0.70694420 -1.24961343
10 S 16.0000 2.34566559 -2.00564747 1.30891094
11 H 1.0000 -2.97913289 2.94483634 -1.73258272
12 H 1.0000 -3.32523840 1.41368911 -0.88105465
13 H 1.0000 -2.49437586 1.37049032 -2.43025761
14 H 1.0000 0.65904110 2.53618879 0.51958757
15 H 1.0000 2.23476802 0.87208208 1.51423392
16 H 1.0000 -0.13763399 -2.26170898 -0.23188239
17 H 1.0000 1.49299985 -2.81609895 1.96146014
Atomic Mass
-----------
C 12.000000
O 15.994910
S 31.972070
H 1.007825
Effective nuclear repulsion energy (a.u.) 566.7580714853
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0543914976 -0.0973491830 -0.2067500174
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 17
No. of electrons : 82
Alpha electrons : 41
Beta electrons : 41
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 368
number of shells: 156
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 17.0 434
S 1.00 88 21.0 590
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 844
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11625E-07
Largest S eigenvalue : 9.16627E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.12D-07 1.84D-06 6.36D-06 9.17D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Time after variat. SCF: 2820.0
Time prior to 1st pass: 2820.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249494
Stack Space remaining (MW): 62.26 62256812
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -819.7916243601 -1.39D+03 4.57D-06 7.14D-08 2847.1
d= 0,ls=0.0,diis 2 -819.7916243310 2.91D-08 3.07D-06 3.67D-07 2875.0
Total DFT energy = -819.791624331000
One electron energy = -2261.717339598222
Coulomb energy = 958.941035442294
Exchange-Corr. energy = -83.773391660363
Nuclear repulsion energy = 566.758071485291
Numeric. integr. density = 81.999931223557
Total iterative time = 55.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-8.871723D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 0.654154 10 S s 262 0.410929 10 S s
Vector 2 Occ=2.000000D+00 E=-1.900396D+01
MO Center= -1.4D+00, 2.2D+00, -8.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552752 2 O s 31 0.463121 2 O s
39 0.044743 2 O s
Vector 3 Occ=2.000000D+00 E=-1.889064D+01
MO Center= -1.9D+00, -7.1D-01, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.552712 9 O s 234 0.463250 9 O s
242 0.047342 9 O s 213 0.026268 8 C s
Vector 4 Occ=2.000000D+00 E=-1.007856D+01
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565260 1 C s 2 0.453123 1 C s
10 0.079637 1 C s 6 0.027181 1 C s
Vector 5 Occ=2.000000D+00 E=-1.006690D+01
MO Center= -6.2D-01, 1.1D+00, -3.6D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564757 3 C s 60 0.452272 3 C s
68 0.063895 3 C s 64 0.031612 3 C s
Vector 6 Occ=2.000000D+00 E=-1.006251D+01
MO Center= -9.3D-01, -3.0D-01, -5.9D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.564763 8 C s 205 0.452486 8 C s
213 0.050503 8 C s 209 0.034538 8 C s
Vector 7 Occ=2.000000D+00 E=-1.005446D+01
MO Center= 1.1D+00, -8.0D-01, 7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565248 6 C s 147 0.452662 6 C s
155 0.051024 6 C s 159 -0.038196 6 C s
151 0.035966 6 C s 217 0.030211 8 C s
Vector 8 Occ=2.000000D+00 E=-1.002066D+01
MO Center= 5.0D-01, 1.5D+00, 3.8D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564120 4 C s 89 0.451880 4 C s
97 0.039797 4 C s 93 0.037436 4 C s
117 0.034208 5 C s 118 0.027498 5 C s
184 0.027039 7 C s
Vector 9 Occ=2.000000D+00 E=-1.001623D+01
MO Center= 1.4D+00, 5.5D-01, 9.2D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564123 5 C s 118 0.451923 5 C s
126 0.045230 5 C s 122 0.037428 5 C s
88 -0.034330 4 C s 89 -0.027394 4 C s
Vector 10 Occ=2.000000D+00 E=-1.000310D+01
MO Center= 3.4D-02, -1.2D+00, -3.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565146 7 C s 176 0.452774 7 C s
184 0.040468 7 C s 180 0.036979 7 C s
Vector 11 Occ=2.000000D+00 E=-7.803345D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 0.589677 10 S s 264 0.521145 10 S s
263 -0.320505 10 S s 262 -0.119587 10 S s
266 0.027897 10 S s
Vector 12 Occ=2.000000D+00 E=-5.766989D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.583345 10 S py 273 -0.393828 10 S pz
269 0.311681 10 S py 270 -0.210395 10 S pz
271 0.067361 10 S px 279 0.051005 10 S py
268 0.035936 10 S px 280 -0.034197 10 S pz
Vector 13 Occ=2.000000D+00 E=-5.763409D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.698919 10 S px 268 0.373572 10 S px
272 -0.102265 10 S py 278 0.060389 10 S px
269 -0.054700 10 S py 273 -0.032240 10 S pz
Vector 14 Occ=2.000000D+00 E=-5.757494D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.586662 10 S pz 272 0.386354 10 S py
270 0.313700 10 S pz 269 0.206610 10 S py
271 0.083555 10 S px 280 0.049039 10 S pz
268 0.044693 10 S px 279 0.032461 10 S py
Vector 15 Occ=2.000000D+00 E=-9.046777D-01
MO Center= -1.4D+00, 1.9D+00, -8.6D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.504085 2 O s 39 0.329691 2 O s
31 -0.169234 2 O s 64 0.124544 3 C s
6 0.112288 1 C s 30 -0.109570 2 O s
68 0.095514 3 C s 97 -0.066996 4 C s
37 -0.064838 2 O py 209 0.063823 8 C s
Vector 16 Occ=2.000000D+00 E=-8.092632D-01
MO Center= -1.6D+00, -5.2D-01, -1.0D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.457857 9 O s 242 0.363292 9 O s
209 0.203027 8 C s 213 0.162158 8 C s
234 -0.159155 9 O s 233 -0.103193 9 O s
68 -0.096535 3 C s 205 -0.096433 8 C s
180 0.084440 7 C s 39 -0.082831 2 O s
Vector 17 Occ=2.000000D+00 E=-6.962735D-01
MO Center= 7.3D-01, -1.6D-01, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.280544 6 C s 122 0.226125 5 C s
93 0.198360 4 C s 266 0.189870 10 S s
180 0.165538 7 C s 64 0.133555 3 C s
265 -0.105904 10 S s 242 -0.103424 9 O s
147 -0.101966 6 C s 238 -0.099010 9 O s
Vector 18 Occ=2.000000D+00 E=-6.327399D-01
MO Center= 5.7D-01, -1.1D-01, 3.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.365235 10 S s 93 -0.217767 4 C s
64 -0.208709 3 C s 265 -0.199027 10 S s
267 0.170166 10 S s 151 0.161915 6 C s
6 0.139845 1 C s 68 -0.126626 3 C s
264 -0.122655 10 S s 155 0.088559 6 C s
Vector 19 Occ=2.000000D+00 E=-5.788029D-01
MO Center= -3.6D-01, 4.5D-01, -1.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.337710 10 S s 6 -0.288097 1 C s
265 -0.181227 10 S s 267 0.159940 10 S s
122 -0.156739 5 C s 64 0.135942 3 C s
36 0.112984 2 O px 264 -0.111508 10 S s
2 0.103264 1 C s 10 -0.100935 1 C s
Vector 20 Occ=2.000000D+00 E=-5.654611D-01
MO Center= 2.9D-01, -2.2D-01, 1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.302305 7 C s 122 -0.224274 5 C s
209 0.191533 8 C s 93 -0.176450 4 C s
184 0.165951 7 C s 238 -0.139604 9 O s
242 -0.129873 9 O s 266 -0.129050 10 S s
176 -0.114075 7 C s 97 -0.105819 4 C s
Vector 21 Occ=2.000000D+00 E=-5.185679D-01
MO Center= -5.3D-01, 5.8D-01, -2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.265925 1 C s 266 0.232178 10 S s
64 0.176105 3 C s 151 -0.174425 6 C s
35 -0.172752 2 O s 122 -0.142747 5 C s
39 -0.131410 2 O s 93 0.124854 4 C s
265 -0.122531 10 S s 209 0.112428 8 C s
Vector 22 Occ=2.000000D+00 E=-4.492120D-01
MO Center= 1.0D-02, 3.4D-01, 2.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.223799 4 C s 180 0.196952 7 C s
64 -0.156767 3 C s 209 -0.146114 8 C s
211 -0.129964 8 C py 122 -0.111081 5 C s
66 0.106252 3 C py 97 0.104968 4 C s
330 0.103963 14 H s 124 0.090782 5 C py
Vector 23 Occ=2.000000D+00 E=-4.200466D-01
MO Center= -2.8D-01, 2.9D-01, -1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.221830 6 C s 209 -0.201125 8 C s
266 -0.128714 10 S s 122 -0.125786 5 C s
64 0.120266 3 C s 6 0.116064 1 C s
181 0.113805 7 C px 238 0.106678 9 O s
36 0.103302 2 O px 66 0.099152 3 C py
Vector 24 Occ=2.000000D+00 E=-3.691661D-01
MO Center= -4.0D-01, 8.5D-01, -2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.131091 2 O px 37 -0.126154 2 O py
340 0.126708 15 H s 122 0.107566 5 C s
41 -0.106059 2 O py 184 0.103693 7 C s
65 -0.100112 3 C px 40 0.097200 2 O px
151 -0.097161 6 C s 339 0.096625 15 H s
Vector 25 Occ=2.000000D+00 E=-3.386722D-01
MO Center= -4.9D-01, 6.6D-01, -2.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.123279 2 O py 8 0.118626 1 C py
181 -0.113282 7 C px 211 -0.113099 8 C py
124 -0.110433 5 C py 300 0.108099 11 H s
152 0.106617 6 C px 41 0.103344 2 O py
94 -0.102610 4 C px 159 0.099207 6 C s
Vector 26 Occ=2.000000D+00 E=-3.208250D-01
MO Center= 7.2D-01, -2.9D-01, 5.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 0.207177 10 S py 283 -0.147729 10 S pz
360 -0.142846 17 H s 153 -0.128786 6 C py
95 0.123737 4 C py 279 0.116217 10 S py
213 0.111346 8 C s 330 0.102637 14 H s
359 -0.095238 17 H s 122 -0.094423 5 C s
Vector 27 Occ=2.000000D+00 E=-3.171887D-01
MO Center= -2.1D+00, 1.7D+00, -1.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.223509 1 C pz 38 0.176047 2 O pz
5 0.157653 1 C pz 42 0.152227 2 O pz
320 -0.143524 13 H s 310 0.139761 12 H s
13 0.131091 1 C pz 36 -0.128025 2 O px
34 0.120374 2 O pz 319 -0.111030 13 H s
Vector 28 Occ=2.000000D+00 E=-2.857698D-01
MO Center= -9.4D-01, 8.9D-01, -5.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190765 1 C py 300 0.161710 11 H s
4 0.135733 1 C py 299 0.123607 11 H s
12 0.115320 1 C py 211 0.113662 8 C py
301 0.097408 11 H s 181 0.096216 7 C px
281 -0.093549 10 S px 266 -0.092274 10 S s
Vector 29 Occ=2.000000D+00 E=-2.770774D-01
MO Center= 7.8D-02, 1.9D-01, 5.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.180082 7 C py 95 0.165963 4 C py
64 -0.151072 3 C s 209 0.150753 8 C s
350 -0.138695 16 H s 330 0.134690 14 H s
178 0.126831 7 C py 186 0.122930 7 C py
91 0.116922 4 C py 242 -0.116907 9 O s
Vector 30 Occ=2.000000D+00 E=-2.587941D-01
MO Center= 8.6D-01, -7.1D-02, 5.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.165775 10 S px 266 0.163143 10 S s
267 0.162363 10 S s 283 -0.145584 10 S pz
360 -0.134574 17 H s 94 0.132558 4 C px
125 -0.124737 5 C pz 95 -0.111101 4 C py
124 0.098582 5 C py 90 0.094009 4 C px
Vector 31 Occ=2.000000D+00 E=-2.447987D-01
MO Center= -2.5D-01, -5.1D-01, -1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.187798 9 O s 239 -0.158419 9 O px
238 0.156402 9 O s 210 0.150800 8 C px
182 0.138221 7 C py 123 0.122031 5 C px
241 -0.121555 9 O pz 243 -0.119310 9 O px
281 0.116867 10 S px 235 -0.112959 9 O px
Vector 32 Occ=2.000000D+00 E=-2.301458D-01
MO Center= -4.4D-01, 2.8D-01, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.149275 8 C pz 96 0.119553 4 C pz
9 -0.117656 1 C pz 67 0.116148 3 C pz
65 -0.102038 3 C px 208 0.098468 8 C pz
360 -0.097146 17 H s 38 0.087839 2 O pz
266 0.087608 10 S s 5 -0.085083 1 C pz
Vector 33 Occ=2.000000D+00 E=-2.105317D-01
MO Center= -3.8D-01, 4.7D-01, -2.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.273697 3 C s 217 -0.190163 8 C s
281 0.173469 10 S px 37 -0.155317 2 O py
153 0.144964 6 C py 41 -0.140061 2 O py
8 0.121966 1 C py 124 -0.119947 5 C py
242 0.119350 9 O s 188 -0.118344 7 C s
Vector 34 Occ=2.000000D+00 E=-2.018435D-01
MO Center= 3.9D-01, -7.2D-01, 1.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.249224 10 S px 159 -0.161592 6 C s
278 0.138438 10 S px 210 -0.135880 8 C px
282 -0.134994 10 S py 239 0.128702 9 O px
284 0.125023 10 S px 217 0.120555 8 C s
242 -0.117145 9 O s 154 -0.114072 6 C pz
Vector 35 Occ=2.000000D+00 E=-1.899083D-01
MO Center= -9.8D-01, 9.3D-01, -6.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.278775 3 C s 217 0.272201 8 C s
37 0.257342 2 O py 41 0.231947 2 O py
33 0.177835 2 O py 159 -0.157343 6 C s
39 0.154289 2 O s 188 0.153402 7 C s
211 0.132575 8 C py 66 -0.129397 3 C py
Vector 36 Occ=2.000000D+00 E=-1.776813D-01
MO Center= -1.0D+00, 7.6D-01, -6.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.244715 2 O pz 42 0.230058 2 O pz
34 0.168110 2 O pz 241 -0.127832 9 O pz
159 -0.123873 6 C s 245 -0.112044 9 O pz
320 0.109263 13 H s 36 -0.108134 2 O px
217 0.103089 8 C s 281 -0.102360 10 S px
Vector 37 Occ=2.000000D+00 E=-1.632116D-01
MO Center= 1.6D-01, -4.8D-01, 1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 -0.175794 9 O pz 159 0.160132 6 C s
245 -0.160235 9 O pz 212 -0.142881 8 C pz
283 0.137518 10 S pz 125 0.133654 5 C pz
239 0.127453 9 O px 237 -0.120838 9 O pz
154 0.114119 6 C pz 243 0.110583 9 O px
Vector 38 Occ=2.000000D+00 E=-1.216053D-01
MO Center= 1.5D+00, -9.5D-01, 9.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.511721 6 C s 283 0.381358 10 S pz
101 -0.276463 4 C s 132 0.263768 5 C py
282 0.256800 10 S py 286 0.247378 10 S pz
217 -0.232074 8 C s 280 0.188850 10 S pz
102 -0.187897 4 C px 285 0.181642 10 S py
Vector 39 Occ=2.000000D+00 E=-7.625285D-02
MO Center= 4.4D-01, -1.7D-01, 2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.355028 6 C s 217 -0.214907 8 C s
101 -0.207063 4 C s 102 -0.207214 4 C px
283 0.190080 10 S pz 132 0.188945 5 C py
96 0.164078 4 C pz 183 -0.162592 7 C pz
274 0.156218 10 S s 154 -0.152051 6 C pz
Vector 40 Occ=2.000000D+00 E=-6.100987D-02
MO Center= -1.6D+00, -5.2D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.437944 3 C s 217 -0.438324 8 C s
240 -0.363634 9 O py 244 -0.363490 9 O py
159 0.330092 6 C s 188 -0.258938 7 C s
236 -0.254821 9 O py 219 -0.165637 8 C py
215 0.158792 8 C py 248 -0.116382 9 O py
Vector 41 Occ=2.000000D+00 E=-2.070932D-02
MO Center= -4.8D-01, 1.7D-02, -3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 0.250179 10 S s 241 -0.210093 9 O pz
245 -0.203905 9 O pz 160 -0.201141 6 C px
161 0.176599 6 C py 73 -0.173190 3 C px
125 -0.151518 5 C pz 129 -0.151258 5 C pz
187 0.149638 7 C pz 67 0.148421 3 C pz
Vector 42 Occ=0.000000D+00 E= 9.444925D-02
MO Center= 6.0D-01, -4.8D-01, 1.1D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.649111 6 C s 274 5.528493 10 S s
217 -4.963763 8 C s 14 3.880261 1 C s
74 -3.321752 3 C py 161 3.029094 6 C py
160 -2.865497 6 C px 342 -2.595915 15 H s
103 2.578078 4 C py 72 2.236897 3 C s
Vector 43 Occ=0.000000D+00 E= 9.732556D-02
MO Center= -1.8D+00, 1.4D+00, -6.1D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.399618 1 C s 302 -3.013520 11 H s
274 -2.591182 10 S s 72 -2.400241 3 C s
217 1.661975 8 C s 362 1.597918 17 H s
332 -1.354559 14 H s 103 1.302901 4 C py
188 1.233885 7 C s 219 1.031642 8 C py
Vector 44 Occ=0.000000D+00 E= 1.076755D-01
MO Center= 1.5D+00, 1.8D+00, 1.2D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.321140 3 C s 217 -6.430568 8 C s
159 5.842497 6 C s 342 -4.399690 15 H s
332 -3.747308 14 H s 103 3.354838 4 C py
131 3.289776 5 C px 188 -3.120816 7 C s
160 -2.662700 6 C px 74 -2.593484 3 C py
Vector 45 Occ=0.000000D+00 E= 1.230136D-01
MO Center= 2.3D+00, -2.1D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 3.192195 10 S s 342 -2.554788 15 H s
275 -1.699621 10 S px 131 1.654759 5 C px
188 -1.615249 7 C s 276 1.556509 10 S py
217 -1.480468 8 C s 132 1.388196 5 C py
352 1.360414 16 H s 133 1.269840 5 C pz
Vector 46 Occ=0.000000D+00 E= 1.282286D-01
MO Center= -9.6D-01, 1.7D+00, -3.6D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.877677 1 C s 342 -4.450041 15 H s
332 4.178668 14 H s 274 -3.846861 10 S s
302 3.536736 11 H s 159 3.415086 6 C s
73 3.008407 3 C px 16 -2.897827 1 C py
312 -2.889970 12 H s 131 2.523120 5 C px
Vector 47 Occ=0.000000D+00 E= 1.318623D-01
MO Center= 3.1D-01, -1.1D+00, -2.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.323143 6 C s 352 -6.058317 16 H s
190 -5.433828 7 C py 103 4.560995 4 C py
274 4.516908 10 S s 161 4.409314 6 C py
332 -3.929812 14 H s 342 3.667689 15 H s
217 -3.413814 8 C s 131 -3.135619 5 C px
Vector 48 Occ=0.000000D+00 E= 1.377804D-01
MO Center= -1.5D+00, 8.0D-01, 6.7D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.706854 6 C s 274 -4.327305 10 S s
302 -4.074766 11 H s 312 4.063607 12 H s
332 3.461913 14 H s 16 2.564073 1 C py
14 -2.249465 1 C s 160 2.203196 6 C px
103 -2.174508 4 C py 352 -2.181308 16 H s
Vector 49 Occ=0.000000D+00 E= 1.424181D-01
MO Center= -2.2D+00, 9.7D-01, -2.4D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 4.761901 13 H s 159 2.443692 6 C s
312 -2.154181 12 H s 274 -2.044503 10 S s
302 -1.921634 11 H s 14 -1.710612 1 C s
72 1.707153 3 C s 332 1.638564 14 H s
217 -1.432259 8 C s 16 1.279983 1 C py
Vector 50 Occ=0.000000D+00 E= 1.503519D-01
MO Center= 1.5D+00, -6.2D-01, 1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.846878 5 C px 342 -1.426712 15 H s
275 1.195777 10 S px 332 1.170941 14 H s
322 1.107857 13 H s 160 -0.988169 6 C px
72 0.957675 3 C s 103 -0.776295 4 C py
104 0.689457 4 C pz 102 -0.660986 4 C px
Vector 51 Occ=0.000000D+00 E= 1.544406D-01
MO Center= 7.8D-01, -1.3D+00, 2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.819101 6 C s 352 -6.427905 16 H s
274 5.264657 10 S s 190 -4.701344 7 C py
161 4.421805 6 C py 132 4.371042 5 C py
101 -4.275974 4 C s 130 4.242491 5 C s
102 -3.700175 4 C px 160 -3.501147 6 C px
Vector 52 Occ=0.000000D+00 E= 1.608813D-01
MO Center= -9.7D-01, 1.3D+00, -4.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.057298 3 C s 217 -4.918945 8 C s
14 -2.815161 1 C s 188 -2.762903 7 C s
101 2.473281 4 C s 332 2.406259 14 H s
73 -2.114367 3 C px 15 -2.043504 1 C px
131 1.920948 5 C px 130 -1.906950 5 C s
Vector 53 Occ=0.000000D+00 E= 1.710184D-01
MO Center= 8.1D-01, -5.4D-01, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.028983 10 S s 161 5.540061 6 C py
160 -5.468477 6 C px 217 -4.423187 8 C s
162 -3.485015 6 C pz 342 -3.317742 15 H s
188 -2.716116 7 C s 133 2.127395 5 C pz
190 -1.998543 7 C py 72 1.929194 3 C s
Vector 54 Occ=0.000000D+00 E= 1.804268D-01
MO Center= 1.9D+00, -1.0D+00, 1.3D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.544866 8 C s 342 6.510060 15 H s
274 -5.109790 10 S s 160 5.010494 6 C px
159 -4.802536 6 C s 188 4.545465 7 C s
72 -4.505104 3 C s 131 -4.073308 5 C px
332 -3.831469 14 H s 132 -3.403089 5 C py
Vector 55 Occ=0.000000D+00 E= 1.903843D-01
MO Center= 5.6D-01, -1.7D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.024119 8 C s 74 7.950609 3 C py
159 -6.526516 6 C s 14 -5.404602 1 C s
103 -5.366450 4 C py 274 -4.338919 10 S s
161 -4.231956 6 C py 160 4.198160 6 C px
131 -3.863297 5 C px 188 3.856438 7 C s
Vector 56 Occ=0.000000D+00 E= 1.916547D-01
MO Center= -1.1D-01, 5.1D-01, 5.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.462798 10 S s 161 6.370793 6 C py
160 -4.866961 6 C px 72 -4.107208 3 C s
159 -3.389371 6 C s 275 -3.260443 10 S px
312 -3.043527 12 H s 101 -2.845037 4 C s
322 2.771245 13 H s 162 -2.238383 6 C pz
Vector 57 Occ=0.000000D+00 E= 2.017982D-01
MO Center= -4.3D-01, 2.0D-01, -3.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 17.588902 10 S s 159 -10.394903 6 C s
161 7.019815 6 C py 160 -5.723890 6 C px
162 -4.248649 6 C pz 275 -4.127199 10 S px
362 -3.972632 17 H s 74 3.568673 3 C py
322 -3.555851 13 H s 312 3.452901 12 H s
Vector 58 Occ=0.000000D+00 E= 2.075905D-01
MO Center= 1.1D+00, -7.1D-01, 9.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 18.238311 10 S s 217 -10.476815 8 C s
160 -8.984476 6 C px 161 7.865766 6 C py
188 -7.047922 7 C s 72 6.161694 3 C s
162 -5.240026 6 C pz 275 -4.969064 10 S px
362 -4.085845 17 H s 74 -3.303935 3 C py
Vector 59 Occ=0.000000D+00 E= 2.128303D-01
MO Center= -7.2D-01, 1.8D-01, -2.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.036640 8 C s 72 -9.228817 3 C s
188 6.554583 7 C s 219 5.575291 8 C py
74 4.740766 3 C py 159 -4.742043 6 C s
302 -3.986405 11 H s 274 -3.919099 10 S s
130 3.456335 5 C s 160 2.889963 6 C px
Vector 60 Occ=0.000000D+00 E= 2.166094D-01
MO Center= 6.3D-01, 1.5D+00, 6.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.318234 6 C s 217 -26.898978 8 C s
72 22.265789 3 C s 74 -13.756681 3 C py
188 -12.354838 7 C s 103 9.444716 4 C py
160 -8.094810 6 C px 219 -6.452311 8 C py
342 -6.422402 15 H s 14 6.188406 1 C s
Vector 61 Occ=0.000000D+00 E= 2.190802D-01
MO Center= -2.8D-01, -2.5D-01, 5.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.123215 8 C s 159 -12.783643 6 C s
72 -9.985902 3 C s 274 -9.469435 10 S s
188 9.191437 7 C s 160 7.329687 6 C px
74 6.852260 3 C py 161 -5.578834 6 C py
14 5.388338 1 C s 219 5.233778 8 C py
Vector 62 Occ=0.000000D+00 E= 2.229877D-01
MO Center= 6.6D-01, 4.6D-02, -3.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.944587 6 C s 217 -13.773998 8 C s
274 12.294585 10 S s 14 12.073638 1 C s
101 -11.871767 4 C s 132 10.294484 5 C py
74 -10.122180 3 C py 102 -9.797349 4 C px
161 8.092868 6 C py 160 -6.731368 6 C px
Vector 63 Occ=0.000000D+00 E= 2.294177D-01
MO Center= -8.8D-01, -1.4D-02, -5.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.711980 1 C s 217 6.468591 8 C s
159 -5.377851 6 C s 72 -5.113474 3 C s
103 -4.324887 4 C py 322 -3.934705 13 H s
246 -3.499160 9 O s 332 3.512305 14 H s
218 -3.337691 8 C px 342 3.214137 15 H s
Vector 64 Occ=0.000000D+00 E= 2.363065D-01
MO Center= 6.2D-02, 3.8D-01, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.686385 6 C s 217 -14.544859 8 C s
74 -7.788276 3 C py 132 5.948161 5 C py
72 5.827144 3 C s 188 -5.838653 7 C s
101 -5.577023 4 C s 131 -4.718074 5 C px
73 -3.849145 3 C px 312 3.742195 12 H s
Vector 65 Occ=0.000000D+00 E= 2.413409D-01
MO Center= -2.9D-01, -6.7D-01, 4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.184433 6 C s 74 -8.681104 3 C py
217 -8.705359 8 C s 190 -8.114307 7 C py
352 -7.936254 16 H s 274 5.633077 10 S s
101 -4.605248 4 C s 132 3.789930 5 C py
161 3.483196 6 C py 189 -3.472124 7 C px
Vector 66 Occ=0.000000D+00 E= 2.479303D-01
MO Center= 4.2D-01, 8.5D-01, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.264233 6 C s 101 -6.410129 4 C s
131 -5.985408 5 C px 103 5.647818 4 C py
14 -5.082125 1 C s 132 4.719527 5 C py
104 -4.633168 4 C pz 217 -4.636593 8 C s
332 -3.876168 14 H s 73 -3.637903 3 C px
Vector 67 Occ=0.000000D+00 E= 2.500594D-01
MO Center= -4.2D-01, 1.2D+00, 2.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.834428 10 S s 14 -12.584153 1 C s
72 9.919569 3 C s 217 -9.370846 8 C s
161 9.241040 6 C py 160 -8.909304 6 C px
73 -8.544081 3 C px 103 6.960719 4 C py
342 6.769821 15 H s 188 -5.876293 7 C s
Vector 68 Occ=0.000000D+00 E= 2.555852D-01
MO Center= 2.3D-01, -1.4D-01, -6.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.283915 6 C s 72 -9.094939 3 C s
101 -8.865805 4 C s 132 8.748174 5 C py
160 7.714687 6 C px 274 -7.601019 10 S s
190 7.370170 7 C py 352 6.575230 16 H s
162 5.700199 6 C pz 161 -5.497468 6 C py
Vector 69 Occ=0.000000D+00 E= 2.613760D-01
MO Center= -8.6D-01, 7.1D-01, -2.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.434248 3 C s 14 -7.836592 1 C s
16 6.351692 1 C py 302 -6.262353 11 H s
103 -5.606897 4 C py 332 5.587419 14 H s
352 -5.401735 16 H s 131 5.137109 5 C px
217 -5.034477 8 C s 101 4.838839 4 C s
Vector 70 Occ=0.000000D+00 E= 2.679392D-01
MO Center= 2.1D-01, 5.2D-01, 1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 49.906996 3 C s 159 -42.595025 6 C s
101 36.340719 4 C s 130 -27.861193 5 C s
132 -27.589976 5 C py 102 25.175860 4 C px
188 -14.602476 7 C s 104 14.304577 4 C pz
131 11.728005 5 C px 160 -11.687122 6 C px
Vector 71 Occ=0.000000D+00 E= 2.722572D-01
MO Center= 2.6D-01, -5.3D-01, 5.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.861409 3 C s 217 -18.653786 8 C s
274 12.669155 10 S s 188 -11.981694 7 C s
101 7.011958 4 C s 130 -6.774320 5 C s
161 6.517637 6 C py 190 -6.462220 7 C py
162 -6.176958 6 C pz 160 -5.793808 6 C px
Vector 72 Occ=0.000000D+00 E= 2.778026D-01
MO Center= -6.5D-01, 1.0D+00, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.430488 6 C s 217 -27.400079 8 C s
132 15.213089 5 C py 72 12.790310 3 C s
101 -11.935307 4 C s 188 -11.699776 7 C s
102 -10.927187 4 C px 274 8.642124 10 S s
73 -8.510346 3 C px 104 -7.758891 4 C pz
Vector 73 Occ=0.000000D+00 E= 2.795246D-01
MO Center= 1.2D-01, -7.0D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.008638 3 C s 217 -8.669248 8 C s
160 -7.240808 6 C px 188 -5.153318 7 C s
274 5.059687 10 S s 190 -4.214567 7 C py
352 -4.079590 16 H s 101 3.365442 4 C s
161 3.218813 6 C py 322 -3.178211 13 H s
Vector 74 Occ=0.000000D+00 E= 2.864572D-01
MO Center= -1.0D-01, 2.4D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.868121 3 C s 217 -12.008292 8 C s
188 -8.303394 7 C s 130 -7.023381 5 C s
75 -6.812512 3 C pz 104 6.507594 4 C pz
274 6.302251 10 S s 219 -5.699231 8 C py
190 4.478780 7 C py 101 4.196241 4 C s
Vector 75 Occ=0.000000D+00 E= 2.907018D-01
MO Center= -9.5D-01, 8.0D-01, -5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.188788 3 C s 217 -18.144173 8 C s
188 -10.371440 7 C s 130 -8.688983 5 C s
132 -7.783812 5 C py 74 -7.557037 3 C py
101 7.484088 4 C s 159 6.523801 6 C s
219 -6.379330 8 C py 14 4.834926 1 C s
Vector 76 Occ=0.000000D+00 E= 2.980972D-01
MO Center= -5.7D-03, 5.3D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.204183 6 C s 72 16.466097 3 C s
101 11.827687 4 C s 130 -10.103830 5 C s
103 -9.867615 4 C py 219 -7.847687 8 C py
74 7.050116 3 C py 160 -6.835765 6 C px
102 6.625350 4 C px 274 6.077794 10 S s
Vector 77 Occ=0.000000D+00 E= 3.033633D-01
MO Center= -1.0D+00, 3.3D-01, -4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 6.969557 8 C pz 162 6.281200 6 C pz
191 -6.261068 7 C pz 75 -6.091915 3 C pz
104 5.035591 4 C pz 274 -4.937774 10 S s
322 4.952292 13 H s 73 4.571871 3 C px
132 -4.180314 5 C py 190 -3.788895 7 C py
Vector 78 Occ=0.000000D+00 E= 3.147029D-01
MO Center= -8.6D-01, 1.2D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.282951 3 C s 217 -5.993831 8 C s
274 4.599711 10 S s 188 -4.240116 7 C s
220 -4.240586 8 C pz 219 -3.378546 8 C py
130 -3.088623 5 C s 160 -2.688698 6 C px
191 2.624243 7 C pz 101 2.228621 4 C s
Vector 79 Occ=0.000000D+00 E= 3.184900D-01
MO Center= 1.0D-01, -1.9D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 57.019007 3 C s 101 31.171296 4 C s
217 -28.828346 8 C s 130 -23.314951 5 C s
132 -20.833166 5 C py 188 -18.278111 7 C s
274 -17.288219 10 S s 219 -17.139045 8 C py
102 14.674726 4 C px 161 -12.643954 6 C py
Vector 80 Occ=0.000000D+00 E= 3.346671D-01
MO Center= -1.6D-01, 3.6D-01, -3.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 39.785541 6 C s 217 -21.316235 8 C s
274 -15.018575 10 S s 132 13.257870 5 C py
101 -12.127316 4 C s 74 -11.586714 3 C py
102 -11.323180 4 C px 104 -8.780183 4 C pz
160 8.594492 6 C px 188 -7.637988 7 C s
Vector 81 Occ=0.000000D+00 E= 3.434057D-01
MO Center= -8.5D-01, 6.1D-01, -5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 40.366292 8 C s 72 -31.327502 3 C s
159 -28.614499 6 C s 188 20.902238 7 C s
74 19.153987 3 C py 219 9.695012 8 C py
130 9.551812 5 C s 160 7.763852 6 C px
14 -7.099604 1 C s 103 -5.223998 4 C py
Vector 82 Occ=0.000000D+00 E= 3.501684D-01
MO Center= -1.2D+00, 5.7D-01, -5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 35.561485 6 C s 101 -22.776458 4 C s
102 -20.043310 4 C px 132 19.700162 5 C py
130 19.147305 5 C s 72 -17.078443 3 C s
161 13.312581 6 C py 104 -11.638029 4 C pz
218 -11.528007 8 C px 74 -9.305380 3 C py
Vector 83 Occ=0.000000D+00 E= 3.559608D-01
MO Center= -1.5D-01, 9.4D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 50.780867 6 C s 217 -43.685213 8 C s
74 -31.423386 3 C py 274 25.661394 10 S s
102 -23.529693 4 C px 101 -22.774464 4 C s
161 21.027922 6 C py 132 20.714210 5 C py
188 -20.409074 7 C s 103 19.237026 4 C py
Vector 84 Occ=0.000000D+00 E= 3.637866D-01
MO Center= 3.8D-01, 1.3D-01, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 30.245784 10 S s 72 24.654922 3 C s
160 -22.155415 6 C px 217 -17.735781 8 C s
159 -16.593056 6 C s 188 -15.254851 7 C s
162 -14.422812 6 C pz 161 13.813408 6 C py
130 -11.877553 5 C s 73 -10.669045 3 C px
Vector 85 Occ=0.000000D+00 E= 3.860510D-01
MO Center= -5.7D-01, 1.0D+00, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.439027 3 C s 217 -28.802876 8 C s
159 16.718968 6 C s 188 -15.241525 7 C s
73 -11.450635 3 C px 160 -11.108752 6 C px
274 8.342782 10 S s 74 -8.228374 3 C py
161 7.730491 6 C py 162 -7.450297 6 C pz
Vector 86 Occ=0.000000D+00 E= 3.888837D-01
MO Center= 9.4D-01, -1.1D-01, 5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.745899 6 C s 217 -13.824332 8 C s
14 -10.036583 1 C s 103 8.704365 4 C py
72 7.750411 3 C s 102 -6.852399 4 C px
74 -6.040700 3 C py 132 5.958248 5 C py
130 5.504250 5 C s 101 -4.498448 4 C s
Vector 87 Occ=0.000000D+00 E= 4.020024D-01
MO Center= -7.0D-01, 1.8D-01, -4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.734446 1 C s 72 -13.468628 3 C s
159 11.881045 6 C s 73 10.886973 3 C px
274 -10.032226 10 S s 132 9.512675 5 C py
101 -8.819852 4 C s 160 7.961369 6 C px
190 7.556466 7 C py 74 -7.445259 3 C py
Vector 88 Occ=0.000000D+00 E= 4.049201D-01
MO Center= -1.4D-01, 3.9D-01, -3.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.384171 8 C s 274 -23.471940 10 S s
159 -19.515028 6 C s 160 15.044391 6 C px
161 -13.129057 6 C py 188 12.227450 7 C s
72 -11.504992 3 C s 132 -10.919157 5 C py
162 9.289496 6 C pz 102 8.790818 4 C px
Vector 89 Occ=0.000000D+00 E= 4.070466D-01
MO Center= -7.1D-01, 9.7D-01, -4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 10.640732 10 S s 161 7.615090 6 C py
160 -6.985426 6 C px 217 -4.997767 8 C s
101 -4.468709 4 C s 190 -3.985176 7 C py
132 3.250400 5 C py 130 3.144272 5 C s
162 -3.086499 6 C pz 159 2.948697 6 C s
Vector 90 Occ=0.000000D+00 E= 4.157948D-01
MO Center= -9.9D-02, -2.8D-01, -7.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.791236 3 C s 101 16.831218 4 C s
217 -13.484578 8 C s 130 -13.042868 5 C s
14 -11.999803 1 C s 188 -11.518077 7 C s
132 -10.968978 5 C py 219 -10.006037 8 C py
131 9.918790 5 C px 160 -9.400530 6 C px
Vector 91 Occ=0.000000D+00 E= 4.183381D-01
MO Center= 7.7D-03, 8.2D-01, -3.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.082346 6 C s 217 -23.557254 8 C s
72 14.200693 3 C s 74 -12.639470 3 C py
132 12.532320 5 C py 188 -11.080593 7 C s
102 -10.265944 4 C px 332 7.440683 14 H s
103 -6.758665 4 C py 104 -6.746667 4 C pz
Vector 92 Occ=0.000000D+00 E= 4.325266D-01
MO Center= 8.6D-01, 6.9D-01, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.469672 3 C s 217 -17.616123 8 C s
188 -10.475604 7 C s 159 8.181271 6 C s
103 7.990094 4 C py 274 7.510100 10 S s
130 -6.761818 5 C s 74 -6.714779 3 C py
73 -6.153803 3 C px 332 -5.514949 14 H s
Vector 93 Occ=0.000000D+00 E= 4.369146D-01
MO Center= 1.2D+00, -5.1D-01, 8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.512737 10 S s 72 10.118337 3 C s
160 -9.314335 6 C px 217 -9.350403 8 C s
161 7.768237 6 C py 73 -6.853273 3 C px
103 5.525297 4 C py 75 -5.205033 3 C pz
188 -5.082248 7 C s 97 4.846511 4 C s
Vector 94 Occ=0.000000D+00 E= 4.402282D-01
MO Center= 9.2D-01, -3.7D-01, 5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.295585 6 C s 72 16.602406 3 C s
101 15.561893 4 C s 102 12.308853 4 C px
132 -11.707908 5 C py 274 -11.060416 10 S s
130 -10.442730 5 C s 161 -8.906154 6 C py
104 7.289376 4 C pz 103 -6.821326 4 C py
Vector 95 Occ=0.000000D+00 E= 4.594842D-01
MO Center= -1.6D+00, -1.3D-01, -1.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.153154 3 C s 217 -19.716101 8 C s
14 14.622584 1 C s 188 -13.762795 7 C s
130 -12.046729 5 C s 101 11.729896 4 C s
160 -10.461105 6 C px 132 -9.523335 5 C py
274 9.245710 10 S s 219 -9.130841 8 C py
Vector 96 Occ=0.000000D+00 E= 4.639247D-01
MO Center= 5.5D-01, -5.5D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.117440 3 C s 101 16.658224 4 C s
130 -15.054085 5 C s 217 -14.362586 8 C s
188 -11.768622 7 C s 132 -11.027389 5 C py
102 10.743172 4 C px 159 -10.103081 6 C s
219 -9.563696 8 C py 104 7.077148 4 C pz
Vector 97 Occ=0.000000D+00 E= 4.648817D-01
MO Center= -1.6D+00, 2.4D-01, -6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.296925 6 C s 103 5.223251 4 C py
217 -4.961669 8 C s 73 -4.888943 3 C px
220 -4.407210 8 C pz 161 3.838186 6 C py
104 -3.718975 4 C pz 101 -3.444435 4 C s
130 3.427986 5 C s 74 -2.687240 3 C py
Vector 98 Occ=0.000000D+00 E= 4.792105D-01
MO Center= -5.5D-01, -5.2D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.761987 6 C s 217 -20.103185 8 C s
161 13.940487 6 C py 103 13.302851 4 C py
190 -11.436036 7 C py 74 -10.632292 3 C py
274 9.120274 10 S s 352 -8.330771 16 H s
72 8.137332 3 C s 188 -7.225747 7 C s
Vector 99 Occ=0.000000D+00 E= 4.831546D-01
MO Center= -3.8D-01, 3.8D-02, -4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.218457 3 C s 101 11.238345 4 C s
43 -7.641938 2 O s 190 -5.241364 7 C py
130 -5.100917 5 C s 132 -4.997038 5 C py
102 4.797417 4 C px 10 4.611178 1 C s
352 -4.213802 16 H s 161 -4.028702 6 C py
Vector 100 Occ=0.000000D+00 E= 4.856423D-01
MO Center= -1.7D-01, -4.3D-01, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.751740 3 C s 217 -20.642076 8 C s
159 13.558958 6 C s 188 -11.232831 7 C s
274 -10.997937 10 S s 74 -10.579810 3 C py
101 10.343342 4 C s 130 -6.647060 5 C s
131 6.597333 5 C px 43 -5.166719 2 O s
Vector 101 Occ=0.000000D+00 E= 4.932808D-01
MO Center= -2.5D-02, 2.8D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.934147 8 C s 159 17.182886 6 C s
43 -10.136522 2 O s 188 -9.690928 7 C s
72 8.304318 3 C s 160 -8.224691 6 C px
274 7.908950 10 S s 132 7.006747 5 C py
101 -5.890179 4 C s 219 -5.263805 8 C py
Vector 102 Occ=0.000000D+00 E= 5.158320D-01
MO Center= -1.8D+00, 6.7D-01, -1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.077517 3 C s 217 -32.582580 8 C s
188 -21.105253 7 C s 101 19.781111 4 C s
130 -16.651298 5 C s 219 -14.915583 8 C py
160 -12.762829 6 C px 132 -10.381885 5 C py
102 9.402251 4 C px 131 9.346616 5 C px
Vector 103 Occ=0.000000D+00 E= 5.252092D-01
MO Center= 4.5D-01, 8.3D-02, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.096874 3 C s 217 -7.394158 8 C s
131 4.824687 5 C px 159 4.581028 6 C s
188 -4.468923 7 C s 219 -3.823225 8 C py
160 -3.740730 6 C px 133 3.696557 5 C pz
342 -3.641938 15 H s 220 -3.122964 8 C pz
Vector 104 Occ=0.000000D+00 E= 5.326968D-01
MO Center= 7.7D-01, -7.6D-01, 8.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -23.492212 8 C s 72 23.236368 3 C s
159 15.000756 6 C s 188 -12.552775 7 C s
74 -8.053414 3 C py 219 -6.499400 8 C py
130 -6.383503 5 C s 190 -5.889054 7 C py
101 4.988481 4 C s 352 -4.059003 16 H s
Vector 105 Occ=0.000000D+00 E= 5.454791D-01
MO Center= 5.0D-01, -7.5D-01, 1.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.209164 3 C s 217 -13.901411 8 C s
188 -9.024347 7 C s 219 -7.140583 8 C py
103 -6.435382 4 C py 130 -5.655309 5 C s
101 5.327683 4 C s 274 4.141201 10 S s
160 -4.066672 6 C px 332 3.445143 14 H s
Vector 106 Occ=0.000000D+00 E= 5.518928D-01
MO Center= 1.5D+00, -1.4D+00, 9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.891684 3 C s 217 -18.661049 8 C s
159 15.860636 6 C s 74 -11.556026 3 C py
188 -9.283686 7 C s 274 -7.227252 10 S s
14 5.468012 1 C s 101 5.112032 4 C s
131 5.009753 5 C px 219 -4.481749 8 C py
Vector 107 Occ=0.000000D+00 E= 5.731197D-01
MO Center= -1.7D+00, 1.3D+00, -8.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.647799 5 C s 75 4.296902 3 C pz
159 3.592882 6 C s 220 -3.487866 8 C pz
74 -2.390575 3 C py 191 2.387048 7 C pz
14 2.359805 1 C s 104 -1.905658 4 C pz
15 1.888916 1 C px 72 -1.774257 3 C s
Vector 108 Occ=0.000000D+00 E= 5.781172D-01
MO Center= 7.0D-01, -6.3D-01, 6.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.293684 6 C s 217 -18.495297 8 C s
74 -10.651558 3 C py 72 9.702686 3 C s
188 -8.178977 7 C s 14 5.796355 1 C s
102 -5.438235 4 C px 73 4.858776 3 C px
155 -4.544727 6 C s 132 4.445048 5 C py
Vector 109 Occ=0.000000D+00 E= 5.819274D-01
MO Center= 3.2D-01, -4.1D-01, 2.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.856445 6 C s 217 -11.091911 8 C s
184 -6.698927 7 C s 72 6.176445 3 C s
188 -5.233927 7 C s 126 4.841235 5 C s
102 -4.756266 4 C px 74 -4.721827 3 C py
160 -4.552735 6 C px 132 4.026303 5 C py
Vector 110 Occ=0.000000D+00 E= 5.874685D-01
MO Center= 2.6D-01, -4.7D-01, 1.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.706196 6 C s 217 -12.518668 8 C s
132 11.914833 5 C py 102 -11.368219 4 C px
74 -10.758926 3 C py 101 -9.268754 4 C s
104 -7.371369 4 C pz 130 6.538186 5 C s
184 5.211238 7 C s 14 5.064134 1 C s
Vector 111 Occ=0.000000D+00 E= 6.000991D-01
MO Center= 8.9D-02, 1.3D-01, 6.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.149778 6 C s 72 -19.188122 3 C s
101 -14.180671 4 C s 132 13.642700 5 C py
102 -10.993707 4 C px 160 10.494303 6 C px
130 10.274585 5 C s 274 -8.592020 10 S s
126 7.500253 5 C s 104 -7.353707 4 C pz
Vector 112 Occ=0.000000D+00 E= 6.010633D-01
MO Center= 1.2D-01, 3.5D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.995962 3 C s 274 11.610207 10 S s
217 -10.542490 8 C s 160 -10.130866 6 C px
188 -7.862703 7 C s 101 7.205091 4 C s
162 -6.021326 6 C pz 130 -5.913940 5 C s
161 5.127118 6 C py 102 4.932667 4 C px
Vector 113 Occ=0.000000D+00 E= 6.165903D-01
MO Center= 3.8D-01, -1.7D-02, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.247309 10 S s 161 9.452363 6 C py
72 -8.579023 3 C s 97 -8.129704 4 C s
160 -8.099592 6 C px 213 -7.308128 8 C s
159 -6.621721 6 C s 43 6.461974 2 O s
14 6.231126 1 C s 68 -4.793429 3 C s
Vector 114 Occ=0.000000D+00 E= 6.461464D-01
MO Center= -1.3D+00, 1.3D+00, -7.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -12.734586 8 C s 72 12.300340 3 C s
188 -7.751697 7 C s 97 6.832913 4 C s
130 -6.296363 5 C s 68 -6.157091 3 C s
219 -5.435577 8 C py 213 -5.343197 8 C s
103 -4.645550 4 C py 126 -4.619798 5 C s
Vector 115 Occ=0.000000D+00 E= 6.618757D-01
MO Center= 8.4D-01, -2.6D-01, 5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 16.122384 10 S s 160 -14.030261 6 C px
161 13.237082 6 C py 217 -11.491986 8 C s
162 -8.171734 6 C pz 73 -7.640199 3 C px
184 -7.329306 7 C s 126 -6.875648 5 C s
97 6.822255 4 C s 72 6.742166 3 C s
Vector 116 Occ=0.000000D+00 E= 6.728692D-01
MO Center= 1.8D-01, 8.8D-01, 2.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.048464 8 C s 72 -3.580992 3 C s
14 -3.012329 1 C s 184 2.852141 7 C s
188 2.367889 7 C s 162 2.168973 6 C pz
219 1.917325 8 C py 274 -1.792791 10 S s
97 1.737010 4 C s 73 -1.693229 3 C px
Vector 117 Occ=0.000000D+00 E= 6.769094D-01
MO Center= -1.9D+00, 1.3D+00, -7.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.248309 6 C s 72 7.499284 3 C s
217 -7.148522 8 C s 74 -5.026030 3 C py
274 -4.978295 10 S s 10 4.479159 1 C s
188 -3.283708 7 C s 126 3.267250 5 C s
11 -2.154969 1 C px 103 2.153856 4 C py
Vector 118 Occ=0.000000D+00 E= 6.846265D-01
MO Center= -1.5D+00, 9.3D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.730681 6 C s 155 5.651815 6 C s
10 4.985270 1 C s 74 -4.507505 3 C py
101 -4.320387 4 C s 72 -3.811362 3 C s
132 3.809093 5 C py 102 -3.716056 4 C px
73 3.491623 3 C px 43 3.364204 2 O s
Vector 119 Occ=0.000000D+00 E= 6.884834D-01
MO Center= 3.8D-01, 7.0D-02, 2.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.256125 6 C s 274 7.990500 10 S s
126 -5.560111 5 C s 72 -4.993326 3 C s
160 -4.653028 6 C px 184 -4.631345 7 C s
161 4.524550 6 C py 132 3.824441 5 C py
101 -3.747965 4 C s 342 -3.196698 15 H s
Vector 120 Occ=0.000000D+00 E= 6.887378D-01
MO Center= -5.5D-02, -1.5D-01, 5.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.204630 6 C s 72 -7.384626 3 C s
68 -6.311768 3 C s 97 5.897527 4 C s
126 -5.875045 5 C s 217 4.361573 8 C s
132 3.680899 5 C py 14 3.246231 1 C s
101 -2.963856 4 C s 267 -2.595655 10 S s
Vector 121 Occ=0.000000D+00 E= 7.059762D-01
MO Center= -1.4D+00, 1.2D+00, -1.4D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -24.513790 8 C s 72 23.361041 3 C s
159 14.425458 6 C s 188 -13.329813 7 C s
10 12.126898 1 C s 74 -7.355489 3 C py
219 -7.349006 8 C py 68 -6.983218 3 C s
160 -6.597791 6 C px 130 -5.795648 5 C s
Vector 122 Occ=0.000000D+00 E= 7.092101D-01
MO Center= -2.2D+00, 1.3D+00, -7.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.094108 8 C s 72 16.871978 3 C s
10 9.904133 1 C s 159 9.420402 6 C s
188 -9.417394 7 C s 14 5.739831 1 C s
219 -5.647830 8 C py 74 -5.490055 3 C py
130 -5.278412 5 C s 311 -4.491091 12 H s
Vector 123 Occ=0.000000D+00 E= 7.172262D-01
MO Center= -5.0D-01, 2.9D-01, -2.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.717108 3 C s 217 -12.060476 8 C s
130 -7.898384 5 C s 188 -7.582117 7 C s
126 6.915588 5 C s 101 6.541459 4 C s
219 -6.323514 8 C py 97 -6.164862 4 C s
68 -4.791104 3 C s 161 -4.503646 6 C py
Vector 124 Occ=0.000000D+00 E= 7.282511D-01
MO Center= -3.0D-01, -3.3D-01, -3.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.466930 8 C s 72 16.862602 3 C s
159 12.071892 6 C s 188 -8.748338 7 C s
74 -7.291698 3 C py 126 5.408776 5 C s
219 -5.164603 8 C py 10 -4.290927 1 C s
160 -3.716655 6 C px 130 -3.675563 5 C s
Vector 125 Occ=0.000000D+00 E= 7.326402D-01
MO Center= -5.4D-01, 7.4D-01, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.596735 8 C s 184 -3.915092 7 C s
128 3.791081 5 C py 159 -3.760129 6 C s
132 -3.673157 5 C py 131 3.342545 5 C px
97 -3.093972 4 C s 12 -3.075430 1 C py
101 3.090060 4 C s 301 3.073354 11 H s
Vector 126 Occ=0.000000D+00 E= 7.422649D-01
MO Center= 5.0D-01, 2.2D-01, 2.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -4.785148 10 S s 10 4.578338 1 C s
14 4.492520 1 C s 217 3.249557 8 C s
161 -3.074363 6 C py 162 2.418336 6 C pz
160 2.314589 6 C px 133 -1.898855 5 C pz
104 1.808198 4 C pz 188 1.733029 7 C s
Vector 127 Occ=0.000000D+00 E= 7.458352D-01
MO Center= -5.8D-01, 9.7D-01, -4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.318548 6 C s 217 -18.653621 8 C s
102 -11.869076 4 C px 161 11.893736 6 C py
101 -11.145156 4 C s 74 -10.934601 3 C py
103 10.320087 4 C py 274 9.854652 10 S s
132 9.798051 5 C py 14 -9.425915 1 C s
Vector 128 Occ=0.000000D+00 E= 7.508830D-01
MO Center= -6.3D-02, 2.8D-01, -8.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.145422 6 C s 101 -17.051900 4 C s
132 16.995601 5 C py 72 -16.333527 3 C s
102 -16.016254 4 C px 74 -11.760420 3 C py
130 11.716668 5 C s 104 -10.669971 4 C pz
68 -9.700679 3 C s 14 8.851476 1 C s
Vector 129 Occ=0.000000D+00 E= 7.749071D-01
MO Center= -3.0D-01, 1.6D+00, -8.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.326471 8 C s 159 -14.784983 6 C s
14 -14.432121 1 C s 74 14.300476 3 C py
10 -10.786067 1 C s 103 -10.468509 4 C py
72 -7.915750 3 C s 188 7.868045 7 C s
160 7.061280 6 C px 68 6.701830 3 C s
Vector 130 Occ=0.000000D+00 E= 7.769380D-01
MO Center= -2.8D-02, -9.8D-02, -1.8D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.200358 3 C s 217 -14.266398 8 C s
188 -8.191518 7 C s 160 -7.347570 6 C px
14 -6.919795 1 C s 274 6.084127 10 S s
159 5.989505 6 C s 73 -5.266738 3 C px
126 -5.113279 5 C s 162 -4.989796 6 C pz
Vector 131 Occ=0.000000D+00 E= 7.875423D-01
MO Center= -3.4D-01, 2.7D-01, -2.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.217280 5 C s 155 -8.594350 6 C s
217 -8.088256 8 C s 274 7.506879 10 S s
72 6.673588 3 C s 160 -6.658849 6 C px
188 -5.248697 7 C s 103 5.192345 4 C py
161 4.267325 6 C py 162 -4.006247 6 C pz
Vector 132 Occ=0.000000D+00 E= 8.016022D-01
MO Center= 6.7D-01, -7.3D-02, 5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.747127 3 C s 217 -20.322968 8 C s
188 -12.801895 7 C s 131 11.462868 5 C px
219 -9.829395 8 C py 160 -8.330661 6 C px
159 8.090241 6 C s 133 7.375425 5 C pz
342 -6.770344 15 H s 190 6.468135 7 C py
Vector 133 Occ=0.000000D+00 E= 8.052608D-01
MO Center= -6.8D-01, 1.8D-01, -4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.316935 8 C s 159 -19.120173 6 C s
72 -13.640202 3 C s 213 12.202403 8 C s
74 12.023821 3 C py 188 11.978274 7 C s
14 -11.239955 1 C s 10 -9.330698 1 C s
184 -8.973624 7 C s 274 -8.378790 10 S s
Vector 134 Occ=0.000000D+00 E= 8.107474D-01
MO Center= 4.7D-01, 9.9D-02, 2.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 12.894076 10 S s 161 11.627390 6 C py
213 8.921426 8 C s 160 -8.695197 6 C px
97 8.227407 4 C s 155 -6.726906 6 C s
68 -6.561137 3 C s 103 6.141935 4 C py
73 -5.674753 3 C px 14 -5.463808 1 C s
Vector 135 Occ=0.000000D+00 E= 8.208537D-01
MO Center= -5.8D-02, 2.8D-01, 2.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.691038 4 C s 68 -7.485856 3 C s
155 -6.349983 6 C s 213 6.152703 8 C s
274 4.536005 10 S s 190 3.880329 7 C py
73 -3.841424 3 C px 128 -3.770593 5 C py
72 -3.726964 3 C s 101 -3.519060 4 C s
Vector 136 Occ=0.000000D+00 E= 8.236895D-01
MO Center= 1.5D-01, 6.4D-02, -3.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.677739 4 C s 68 -6.272847 3 C s
126 6.201088 5 C s 190 5.214501 7 C py
213 4.029188 8 C s 267 -3.648317 10 S s
157 -3.394438 6 C py 217 3.146892 8 C s
155 -3.103554 6 C s 351 2.922059 16 H s
Vector 137 Occ=0.000000D+00 E= 8.376411D-01
MO Center= 1.5D-01, -7.8D-02, 7.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.310510 8 C s 274 9.338446 10 S s
161 8.239824 6 C py 72 -7.649833 3 C s
101 -7.546843 4 C s 126 -7.113130 5 C s
160 -5.101221 6 C px 130 4.988337 5 C s
159 5.011628 6 C s 102 -4.014955 4 C px
Vector 138 Occ=0.000000D+00 E= 8.399988D-01
MO Center= 6.9D-01, -6.4D-02, 4.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 10.061043 10 S s 161 8.556740 6 C py
213 7.097112 8 C s 159 6.989043 6 C s
217 -6.940445 8 C s 101 -5.370176 4 C s
160 -5.179090 6 C px 162 -4.941633 6 C pz
103 3.816673 4 C py 190 -3.649648 7 C py
Vector 139 Occ=0.000000D+00 E= 8.518569D-01
MO Center= 1.9D-01, 2.8D-01, 3.7D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.616605 3 C s 217 -24.985315 8 C s
188 -14.043460 7 C s 159 13.831372 6 C s
274 12.161222 10 S s 160 -11.954377 6 C px
68 11.606463 3 C s 74 -10.710594 3 C py
155 8.797648 6 C s 161 8.735834 6 C py
Vector 140 Occ=0.000000D+00 E= 8.697132D-01
MO Center= 1.2D+00, -1.2D+00, 7.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.166447 3 C s 184 10.870969 7 C s
217 -10.260837 8 C s 155 -9.163670 6 C s
159 8.261929 6 C s 274 -7.601018 10 S s
213 -6.495132 8 C s 126 5.819035 5 C s
74 -5.358330 3 C py 188 -4.628176 7 C s
Vector 141 Occ=0.000000D+00 E= 8.733028D-01
MO Center= 2.2D-01, -6.2D-01, 2.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.801046 6 C s 213 5.455046 8 C s
217 -5.105603 8 C s 101 -5.030779 4 C s
102 -4.764129 4 C px 10 -4.667929 1 C s
97 -4.490271 4 C s 267 -4.324498 10 S s
74 -4.163875 3 C py 132 3.939635 5 C py
Vector 142 Occ=0.000000D+00 E= 8.871765D-01
MO Center= -6.9D-02, 5.2D-01, -1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.234513 6 C s 217 -4.287778 8 C s
74 -4.040633 3 C py 10 -3.372243 1 C s
103 2.673220 4 C py 43 2.360577 2 O s
102 -2.222097 4 C px 97 1.823193 4 C s
161 1.666791 6 C py 188 -1.603338 7 C s
Vector 143 Occ=0.000000D+00 E= 9.070125D-01
MO Center= -1.3D+00, 1.5D+00, -7.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -18.379289 6 C s 10 17.988482 1 C s
43 -10.848507 2 O s 102 10.076179 4 C px
74 9.293207 3 C py 132 -8.567460 5 C py
101 8.473240 4 C s 130 -6.712816 5 C s
72 6.674469 3 C s 104 6.610817 4 C pz
Vector 144 Occ=0.000000D+00 E= 9.092828D-01
MO Center= 1.7D-01, 4.2D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.903686 3 C s 155 -9.060948 6 C s
102 4.599041 4 C px 97 -4.413520 4 C s
159 -4.402204 6 C s 132 -4.351388 5 C py
215 -4.071244 8 C py 128 -3.766784 5 C py
10 3.572319 1 C s 131 -3.564007 5 C px
Vector 145 Occ=0.000000D+00 E= 9.383953D-01
MO Center= 6.3D-01, -4.4D-01, 5.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.643604 8 C s 72 6.552046 3 C s
68 6.300454 3 C s 10 5.873873 1 C s
217 -5.256640 8 C s 43 -5.015900 2 O s
98 4.696937 4 C px 128 -4.098286 5 C py
70 3.413513 3 C py 215 3.413236 8 C py
Vector 146 Occ=0.000000D+00 E= 9.423571D-01
MO Center= 4.0D-01, -2.1D-01, 4.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.631849 6 C s 217 -7.381797 8 C s
68 5.195662 3 C s 213 -4.439050 8 C s
98 4.267117 4 C px 10 4.213310 1 C s
72 4.001149 3 C s 126 -3.853902 5 C s
184 3.633189 7 C s 188 -3.271104 7 C s
Vector 147 Occ=0.000000D+00 E= 9.527788D-01
MO Center= 4.9D-01, 8.9D-02, 4.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.846941 8 C s 126 -9.656577 5 C s
184 -9.221430 7 C s 97 8.763294 4 C s
72 -6.320211 3 C s 155 6.256230 6 C s
68 -5.178410 3 C s 10 4.723271 1 C s
217 4.568049 8 C s 130 4.024156 5 C s
Vector 148 Occ=0.000000D+00 E= 9.738398D-01
MO Center= 5.4D-01, -1.2D+00, 8.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.155333 6 C s 217 -14.106869 8 C s
72 9.826441 3 C s 188 -6.606609 7 C s
74 -5.792586 3 C py 68 5.328411 3 C s
43 -4.720307 2 O s 155 -4.678954 6 C s
10 4.402846 1 C s 185 3.320964 7 C px
Vector 149 Occ=0.000000D+00 E= 9.858194D-01
MO Center= 2.5D-01, -4.8D-01, 3.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.194427 8 C s 159 -4.165960 6 C s
72 -4.040617 3 C s 213 3.961598 8 C s
188 3.409061 7 C s 246 -3.229727 9 O s
155 2.919480 6 C s 184 -2.918887 7 C s
74 2.317765 3 C py 216 -2.258007 8 C pz
Vector 150 Occ=0.000000D+00 E= 9.942839D-01
MO Center= -2.5D-01, -7.1D-02, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.396597 3 C s 213 6.861228 8 C s
184 -5.512295 7 C s 217 -3.908439 8 C s
215 -3.655476 8 C py 68 3.318603 3 C s
159 3.248348 6 C s 155 3.135164 6 C s
214 2.774103 8 C px 10 2.588302 1 C s
Vector 151 Occ=0.000000D+00 E= 1.007650D+00
MO Center= -1.9D+00, 1.2D+00, -1.1D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.471409 3 C s 217 -3.671300 8 C s
213 3.594860 8 C s 10 3.566185 1 C s
101 3.553332 4 C s 68 2.978857 3 C s
43 -2.600318 2 O s 188 -2.276002 7 C s
274 -2.266663 10 S s 130 -2.072363 5 C s
Vector 152 Occ=0.000000D+00 E= 1.021822D+00
MO Center= -1.2D-01, 1.4D-01, -1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.240703 3 C s 68 13.707223 3 C s
159 13.313890 6 C s 217 -12.079233 8 C s
97 -7.855884 4 C s 43 -6.698466 2 O s
10 6.396532 1 C s 213 6.315283 8 C s
188 -6.160283 7 C s 74 -5.364516 3 C py
Vector 153 Occ=0.000000D+00 E= 1.029336D+00
MO Center= -1.8D-01, 1.9D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.645017 3 C s 217 -9.343256 8 C s
10 7.682865 1 C s 101 6.693092 4 C s
188 -6.009103 7 C s 43 -5.419738 2 O s
184 -5.399197 7 C s 130 -4.345954 5 C s
160 -3.920327 6 C px 132 -3.858937 5 C py
Vector 154 Occ=0.000000D+00 E= 1.045311D+00
MO Center= 2.2D-02, 3.5D-01, 3.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -7.982795 3 C py 68 -7.844597 3 C s
97 7.820428 4 C s 43 7.410612 2 O s
155 6.182325 6 C s 213 -6.023176 8 C s
159 -5.895868 6 C s 184 -4.150593 7 C s
98 -4.090559 4 C px 161 -3.962245 6 C py
Vector 155 Occ=0.000000D+00 E= 1.068910D+00
MO Center= 5.7D-01, -1.9D-01, 4.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.613876 3 C s 184 -15.524120 7 C s
217 -14.310331 8 C s 126 11.576655 5 C s
159 10.400265 6 C s 156 -8.493332 6 C px
188 -8.312266 7 C s 157 -7.448763 6 C py
68 7.134922 3 C s 128 -6.301716 5 C py
Vector 156 Occ=0.000000D+00 E= 1.085441D+00
MO Center= -1.4D-01, 4.3D-01, -2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.467751 3 C s 217 -12.713674 8 C s
70 -9.002222 3 C py 97 8.691727 4 C s
188 -8.488446 7 C s 215 -7.954807 8 C py
101 7.802702 4 C s 130 -7.447702 5 C s
213 -7.196817 8 C s 69 -6.196289 3 C px
Vector 157 Occ=0.000000D+00 E= 1.089747D+00
MO Center= -3.2D-01, 3.2D-01, -2.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.050696 3 C s 217 -15.843522 8 C s
101 12.331585 4 C s 130 -11.289098 5 C s
188 -11.321299 7 C s 97 9.494045 4 C s
126 -9.282236 5 C s 132 -8.144770 5 C py
69 -7.977853 3 C px 43 -7.820187 2 O s
Vector 158 Occ=0.000000D+00 E= 1.106460D+00
MO Center= 1.4D-01, -4.5D-02, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.549942 4 C s 215 -6.160893 8 C py
186 5.818301 7 C py 214 -4.869859 8 C px
246 -4.856830 9 O s 10 -4.198507 1 C s
99 -4.017769 4 C py 127 3.839782 5 C px
126 -3.739933 5 C s 98 -3.533082 4 C px
Vector 159 Occ=0.000000D+00 E= 1.140196D+00
MO Center= -7.4D-01, 1.9D-01, -3.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 9.920992 8 C py 213 9.665116 8 C s
70 9.530249 3 C py 97 -7.069499 4 C s
185 -5.931727 7 C px 10 5.195729 1 C s
43 -5.125627 2 O s 157 -4.870056 6 C py
69 4.507535 3 C px 68 -3.894801 3 C s
Vector 160 Occ=0.000000D+00 E= 1.152900D+00
MO Center= -8.6D-01, 7.4D-01, -5.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.888775 3 C s 217 -4.098726 8 C s
214 3.268379 8 C px 246 2.562179 9 O s
188 -2.269513 7 C s 71 -2.126789 3 C pz
68 -2.088530 3 C s 97 1.990514 4 C s
69 -1.822618 3 C px 98 -1.767644 4 C px
Vector 161 Occ=0.000000D+00 E= 1.163669D+00
MO Center= 3.5D-01, 4.4D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.126702 5 C s 274 5.026849 10 S s
217 -4.150255 8 C s 184 -3.709439 7 C s
160 -3.559378 6 C px 97 -3.087738 4 C s
161 3.012716 6 C py 155 -2.751140 6 C s
157 -2.732341 6 C py 99 2.459945 4 C py
Vector 162 Occ=0.000000D+00 E= 1.171784D+00
MO Center= -1.2D+00, 8.4D-01, -6.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.310509 7 C s 214 -7.831946 8 C px
68 7.518659 3 C s 97 -6.971334 4 C s
217 5.742261 8 C s 72 -5.668315 3 C s
246 -5.463183 9 O s 216 -5.347483 8 C pz
70 -5.175099 3 C py 213 -4.945403 8 C s
Vector 163 Occ=0.000000D+00 E= 1.182307D+00
MO Center= -4.3D-01, 1.2D+00, -1.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.580690 5 C s 99 4.019153 4 C py
97 -3.984857 4 C s 184 -3.923225 7 C s
274 3.549454 10 S s 217 -2.864941 8 C s
161 2.457579 6 C py 159 2.420566 6 C s
160 -2.238962 6 C px 10 -2.187557 1 C s
Vector 164 Occ=0.000000D+00 E= 1.190386D+00
MO Center= -4.9D-01, 7.5D-01, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.852656 3 C s 97 -10.458086 4 C s
155 -8.853205 6 C s 126 6.549115 5 C s
99 6.253513 4 C py 213 -6.190654 8 C s
274 4.709990 10 S s 184 4.228210 7 C s
70 -4.182577 3 C py 161 4.014445 6 C py
Vector 165 Occ=0.000000D+00 E= 1.221644D+00
MO Center= -7.7D-01, 6.0D-01, -4.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.633004 3 C s 43 -2.731209 2 O s
97 -2.376938 4 C s 10 2.249150 1 C s
159 -2.094092 6 C s 217 1.873484 8 C s
213 -1.623738 8 C s 126 1.539673 5 C s
74 1.516861 3 C py 216 -1.411457 8 C pz
Vector 166 Occ=0.000000D+00 E= 1.236091D+00
MO Center= -1.4D+00, 1.4D+00, -7.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.311220 8 C s 68 6.571557 3 C s
159 -5.730902 6 C s 43 -5.243271 2 O s
74 5.180663 3 C py 188 4.741894 7 C s
72 -4.556589 3 C s 126 -4.324845 5 C s
160 3.863451 6 C px 157 3.657319 6 C py
Vector 167 Occ=0.000000D+00 E= 1.241391D+00
MO Center= -1.1D+00, 9.1D-01, -6.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.429660 8 C s 159 -3.265716 6 C s
68 3.119282 3 C s 184 2.687215 7 C s
72 -2.501642 3 C s 188 2.495874 7 C s
160 2.373805 6 C px 274 -2.319248 10 S s
126 2.110277 5 C s 161 -1.945414 6 C py
Vector 168 Occ=0.000000D+00 E= 1.259788D+00
MO Center= -2.1D-01, 7.6D-01, -6.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.798808 3 C s 97 -16.652129 4 C s
213 -15.002572 8 C s 155 -14.785286 6 C s
184 13.768097 7 C s 126 11.486240 5 C s
127 -7.275742 5 C px 156 6.959575 6 C px
186 6.179567 7 C py 99 5.938656 4 C py
Vector 169 Occ=0.000000D+00 E= 1.267496D+00
MO Center= -8.9D-01, 1.0D+00, -5.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.809864 5 C s 159 -11.609036 6 C s
184 11.379208 7 C s 155 -10.059576 6 C s
68 9.790330 3 C s 97 -9.031656 4 C s
217 8.594655 8 C s 157 -6.811097 6 C py
186 6.666513 7 C py 102 5.763085 4 C px
Vector 170 Occ=0.000000D+00 E= 1.281988D+00
MO Center= -1.9D+00, 9.6D-01, -1.1D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -7.339305 8 C s 184 7.186282 7 C s
72 6.297144 3 C s 246 3.334461 9 O s
155 -3.146812 6 C s 274 -3.035389 10 S s
161 -2.966004 6 C py 186 2.979906 7 C py
126 2.857932 5 C s 69 -2.823784 3 C px
Vector 171 Occ=0.000000D+00 E= 1.304348D+00
MO Center= -4.7D-01, -9.2D-02, -2.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.000039 7 C s 126 18.244205 5 C s
155 -16.029481 6 C s 97 -14.237439 4 C s
68 9.305250 3 C s 213 -9.242274 8 C s
186 7.785121 7 C py 99 7.166925 4 C py
214 -6.858995 8 C px 39 6.757212 2 O s
Vector 172 Occ=0.000000D+00 E= 1.308050D+00
MO Center= -6.6D-01, 2.2D-01, -2.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 32.392907 8 C s 155 28.127152 6 C s
97 26.038547 4 C s 126 -26.107347 5 C s
184 -24.944027 7 C s 68 -24.611593 3 C s
186 -12.211621 7 C py 70 11.407850 3 C py
99 -11.092155 4 C py 214 10.555799 8 C px
Vector 173 Occ=0.000000D+00 E= 1.321328D+00
MO Center= -5.1D-01, 4.5D-01, -4.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.248882 8 C s 126 5.800105 5 C s
68 3.271405 3 C s 214 -2.775023 8 C px
155 -2.573504 6 C s 128 -2.482629 5 C py
246 -2.418171 9 O s 157 -2.384396 6 C py
187 -2.018611 7 C pz 10 1.996086 1 C s
Vector 174 Occ=0.000000D+00 E= 1.331845D+00
MO Center= -1.7D-03, 1.3D-01, 4.7D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.764751 4 C s 184 -16.230105 7 C s
155 10.000991 6 C s 213 6.977752 8 C s
99 -6.118460 4 C py 156 -5.449732 6 C px
68 -5.388480 3 C s 186 -5.006122 7 C py
159 4.353961 6 C s 126 -4.226181 5 C s
Vector 175 Occ=0.000000D+00 E= 1.354277D+00
MO Center= -1.0D+00, 2.4D-01, -5.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -16.693755 5 C s 72 15.337085 3 C s
217 -12.762386 8 C s 213 10.974304 8 C s
155 10.750391 6 C s 97 8.333285 4 C s
188 -8.222159 7 C s 99 -6.117314 4 C py
127 6.065853 5 C px 68 -5.901926 3 C s
Vector 176 Occ=0.000000D+00 E= 1.369053D+00
MO Center= -6.7D-01, 4.9D-01, -4.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.738196 6 C s 184 -2.553276 7 C s
213 2.524571 8 C s 10 -1.665783 1 C s
101 -1.643109 4 C s 98 1.627885 4 C px
155 1.622217 6 C s 156 -1.567794 6 C px
68 -1.546109 3 C s 102 -1.427553 4 C px
Vector 177 Occ=0.000000D+00 E= 1.373216D+00
MO Center= -1.3D+00, 2.4D-01, -9.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.658802 5 C s 217 4.721815 8 C s
72 -4.544230 3 C s 213 -4.521647 8 C s
159 -4.272295 6 C s 155 -4.021947 6 C s
98 -2.600698 4 C px 218 2.602090 8 C px
188 2.426497 7 C s 127 -2.345477 5 C px
Vector 178 Occ=0.000000D+00 E= 1.379438D+00
MO Center= -1.6D-01, -1.9D-02, -6.1D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.220341 4 C s 126 -9.793425 5 C s
184 -7.847957 7 C s 213 7.679776 8 C s
155 -5.332932 6 C s 10 -4.875193 1 C s
214 4.758952 8 C px 99 -4.067245 4 C py
242 3.864578 9 O s 127 3.388300 5 C px
Vector 179 Occ=0.000000D+00 E= 1.381995D+00
MO Center= -3.9D-01, 4.5D-02, -2.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.776088 6 C s 97 -7.631863 4 C s
185 -6.839192 7 C px 184 6.222818 7 C s
10 -5.743353 1 C s 215 5.526911 8 C py
43 5.141021 2 O s 68 -5.140220 3 C s
159 4.491989 6 C s 69 4.414175 3 C px
Vector 180 Occ=0.000000D+00 E= 1.404678D+00
MO Center= -4.9D-01, 4.7D-01, -2.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.155145 1 C s 72 6.950370 3 C s
242 -4.361803 9 O s 217 -3.611062 8 C s
130 -3.258117 5 C s 215 -3.064958 8 C py
101 3.032856 4 C s 43 -3.017426 2 O s
185 2.815663 7 C px 188 -2.670544 7 C s
Vector 181 Occ=0.000000D+00 E= 1.413706D+00
MO Center= -4.2D-01, 4.6D-01, -1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.750439 4 C s 10 -6.664653 1 C s
14 -6.052026 1 C s 72 5.476704 3 C s
98 -5.115785 4 C px 242 5.046532 9 O s
126 4.838376 5 C s 215 4.761396 8 C py
68 -4.265988 3 C s 159 -4.155447 6 C s
Vector 182 Occ=0.000000D+00 E= 1.423860D+00
MO Center= -4.8D-01, 5.0D-01, -1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.222939 3 C s 155 -13.003868 6 C s
159 9.506459 6 C s 217 -8.364163 8 C s
184 7.345306 7 C s 97 -7.294213 4 C s
69 6.725131 3 C px 72 6.536382 3 C s
98 4.685322 4 C px 14 -4.521383 1 C s
Vector 183 Occ=0.000000D+00 E= 1.448143D+00
MO Center= -6.8D-01, 7.2D-01, -3.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.027041 3 C s 213 -9.334902 8 C s
184 7.817940 7 C s 217 6.129342 8 C s
155 -4.999319 6 C s 274 -4.290648 10 S s
72 -3.971581 3 C s 188 3.931464 7 C s
186 3.776303 7 C py 214 -3.687794 8 C px
Vector 184 Occ=0.000000D+00 E= 1.460483D+00
MO Center= -5.2D-01, 3.1D-01, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.162030 3 C s 98 6.020555 4 C px
10 5.248311 1 C s 128 -4.873855 5 C py
39 -4.398720 2 O s 100 3.912738 4 C pz
126 -3.904103 5 C s 14 3.595634 1 C s
43 -3.335090 2 O s 155 -3.300313 6 C s
Vector 185 Occ=0.000000D+00 E= 1.465115D+00
MO Center= 5.7D-01, -5.7D-01, 6.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.795513 5 C s 184 8.759918 7 C s
155 -6.698554 6 C s 274 -5.229093 10 S s
72 4.765587 3 C s 98 -3.976489 4 C px
161 -3.557022 6 C py 101 3.405209 4 C s
186 3.212288 7 C py 127 -3.049981 5 C px
Vector 186 Occ=0.000000D+00 E= 1.473774D+00
MO Center= 4.1D-01, 4.7D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.089358 6 C s 184 -9.080033 7 C s
217 9.017073 8 C s 72 -8.627118 3 C s
97 7.087238 4 C s 213 -7.054746 8 C s
10 -6.937619 1 C s 159 -6.092803 6 C s
98 -5.947222 4 C px 128 5.149841 5 C py
Vector 187 Occ=0.000000D+00 E= 1.481317D+00
MO Center= -9.0D-01, 8.3D-01, -4.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.456701 3 C s 126 19.429089 5 C s
97 -15.349420 4 C s 155 -14.292048 6 C s
184 12.795446 7 C s 213 -10.641564 8 C s
214 -9.585786 8 C px 242 -9.580024 9 O s
70 -8.630230 3 C py 215 -8.167162 8 C py
Vector 188 Occ=0.000000D+00 E= 1.492705D+00
MO Center= -8.1D-01, 5.5D-01, -5.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.566236 4 C s 217 7.569544 8 C s
72 -6.696067 3 C s 213 -6.401356 8 C s
39 5.801681 2 O s 68 -5.621221 3 C s
70 -5.498266 3 C py 184 5.057402 7 C s
188 4.910505 7 C s 155 -3.707944 6 C s
Vector 189 Occ=0.000000D+00 E= 1.501272D+00
MO Center= -5.4D-01, 3.2D-01, -3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.173516 6 C s 184 -14.739620 7 C s
68 -12.156033 3 C s 126 -11.017567 5 C s
213 8.857280 8 C s 70 8.805752 3 C py
214 7.694758 8 C px 186 -6.411722 7 C py
242 5.668072 9 O s 216 5.411417 8 C pz
Vector 190 Occ=0.000000D+00 E= 1.510401D+00
MO Center= 5.8D-01, -4.1D-01, 3.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.641124 7 C s 155 -9.456981 6 C s
68 9.384412 3 C s 126 6.573030 5 C s
97 -6.078575 4 C s 274 5.812586 10 S s
156 4.896227 6 C px 185 4.043229 7 C px
72 -3.644498 3 C s 159 -3.381484 6 C s
Vector 191 Occ=0.000000D+00 E= 1.518843D+00
MO Center= -1.7D-01, 1.7D-01, 7.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.778220 4 C s 126 -7.338559 5 C s
213 -7.116186 8 C s 72 -6.268906 3 C s
155 4.897002 6 C s 217 4.708421 8 C s
99 -4.040782 4 C py 127 3.935442 5 C px
185 -3.401361 7 C px 128 -3.043710 5 C py
Vector 192 Occ=0.000000D+00 E= 1.531402D+00
MO Center= -3.3D-01, 1.0D+00, -1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.332369 7 C s 155 -10.738929 6 C s
72 -9.812067 3 C s 97 8.039590 4 C s
101 -7.125267 4 C s 132 6.326424 5 C py
130 5.584913 5 C s 14 -5.493554 1 C s
213 -5.214985 8 C s 159 4.967362 6 C s
Vector 193 Occ=0.000000D+00 E= 1.533836D+00
MO Center= -2.5D-02, 5.4D-01, -7.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.292595 4 C s 213 -11.530108 8 C s
126 -8.616071 5 C s 155 6.659680 6 C s
99 -6.024782 4 C py 127 5.866878 5 C px
128 -4.895349 5 C py 39 -3.923620 2 O s
156 -3.907329 6 C px 129 3.521478 5 C pz
Vector 194 Occ=0.000000D+00 E= 1.558431D+00
MO Center= 2.3D-01, 6.5D-01, 1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -16.773266 6 C s 126 16.668702 5 C s
217 -13.057118 8 C s 72 11.170018 3 C s
159 10.461530 6 C s 68 -9.197502 3 C s
74 -7.088572 3 C py 188 -6.617811 7 C s
157 -6.403262 6 C py 128 -4.981485 5 C py
Vector 195 Occ=0.000000D+00 E= 1.576107D+00
MO Center= -7.7D-01, 1.8D-01, -3.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.177160 3 C s 97 -15.762228 4 C s
72 -11.213289 3 C s 126 11.209439 5 C s
217 10.728818 8 C s 157 -9.350551 6 C py
214 -8.712283 8 C px 69 7.972812 3 C px
128 -7.395172 5 C py 213 -7.080507 8 C s
Vector 196 Occ=0.000000D+00 E= 1.581489D+00
MO Center= -2.2D+00, 1.3D+00, -1.3D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.573930 3 C s 217 7.280879 8 C s
97 -7.028447 4 C s 159 -6.531943 6 C s
72 -5.119402 3 C s 188 3.783691 7 C s
126 3.642985 5 C s 320 -3.593211 13 H s
74 3.421034 3 C py 157 -3.182138 6 C py
Vector 197 Occ=0.000000D+00 E= 1.599282D+00
MO Center= -1.6D+00, 1.4D+00, -8.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.171103 6 C s 217 -8.726647 8 C s
74 -6.944392 3 C py 126 6.523135 5 C s
97 -6.073922 4 C s 102 -5.737939 4 C px
128 -5.440288 5 C py 98 5.377733 4 C px
101 -5.114533 4 C s 132 5.120672 5 C py
Vector 198 Occ=0.000000D+00 E= 1.605453D+00
MO Center= 8.5D-02, 6.0D-01, 7.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.500853 3 C s 126 -8.631251 5 C s
217 6.489470 8 C s 159 -5.614661 6 C s
14 -5.235288 1 C s 215 -4.596223 8 C py
184 -4.443180 7 C s 155 4.366391 6 C s
131 -4.051868 5 C px 214 3.969942 8 C px
Vector 199 Occ=0.000000D+00 E= 1.621248D+00
MO Center= -6.4D-01, 9.8D-01, -3.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 15.438455 3 C py 213 11.619160 8 C s
39 -10.802913 2 O s 215 8.884460 8 C py
72 -8.048823 3 C s 217 7.867960 8 C s
98 7.531524 4 C px 128 -6.803258 5 C py
10 6.433622 1 C s 43 -6.424660 2 O s
Vector 200 Occ=0.000000D+00 E= 1.640510D+00
MO Center= -7.3D-01, 5.6D-01, -4.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.806050 1 C s 126 -10.932338 5 C s
155 8.841367 6 C s 242 -7.259582 9 O s
214 -6.474292 8 C px 69 6.089303 3 C px
39 6.015297 2 O s 184 -5.742842 7 C s
216 -4.378402 8 C pz 71 4.254733 3 C pz
Vector 201 Occ=0.000000D+00 E= 1.652239D+00
MO Center= -6.4D-01, 7.2D-01, -3.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.079370 1 C s 184 -12.412231 7 C s
159 -11.192520 6 C s 213 7.453535 8 C s
43 -7.031397 2 O s 217 6.354572 8 C s
242 6.011532 9 O s 214 5.768869 8 C px
101 5.687721 4 C s 103 -5.666692 4 C py
Vector 202 Occ=0.000000D+00 E= 1.666074D+00
MO Center= 4.4D-01, 8.3D-02, 4.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.739097 6 C s 102 -3.696592 4 C px
132 3.302095 5 C py 214 3.195985 8 C px
213 3.099101 8 C s 101 -2.756144 4 C s
186 -2.582192 7 C py 74 -2.494556 3 C py
267 -2.487365 10 S s 162 2.255849 6 C pz
Vector 203 Occ=0.000000D+00 E= 1.685022D+00
MO Center= -6.5D-02, -2.2D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.170803 1 C s 184 12.501185 7 C s
213 -9.780428 8 C s 159 8.666199 6 C s
14 7.060060 1 C s 267 -7.061785 10 S s
68 6.003853 3 C s 74 -4.743320 3 C py
72 -4.636705 3 C s 160 4.533177 6 C px
Vector 204 Occ=0.000000D+00 E= 1.690980D+00
MO Center= 1.1D-02, -5.2D-01, -9.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.698553 8 C s 155 17.581944 6 C s
184 -16.204967 7 C s 68 -10.778388 3 C s
97 8.225462 4 C s 217 7.921124 8 C s
267 -7.412636 10 S s 126 -7.188141 5 C s
159 -6.454065 6 C s 161 -5.739882 6 C py
Vector 205 Occ=0.000000D+00 E= 1.700512D+00
MO Center= -5.2D-01, 3.2D-01, -2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.054220 3 C s 184 6.983557 7 C s
97 -6.872165 4 C s 126 6.670979 5 C s
155 -6.248136 6 C s 213 -4.765059 8 C s
72 4.213445 3 C s 10 4.140876 1 C s
43 -3.455558 2 O s 157 -2.847033 6 C py
Vector 206 Occ=0.000000D+00 E= 1.713918D+00
MO Center= -1.4D-01, 1.2D-01, -9.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.849925 4 C s 213 23.779591 8 C s
184 -15.432719 7 C s 126 -15.298666 5 C s
68 -13.131965 3 C s 155 12.544074 6 C s
10 10.599833 1 C s 274 9.599430 10 S s
161 9.340708 6 C py 214 9.246918 8 C px
Vector 207 Occ=0.000000D+00 E= 1.726793D+00
MO Center= -2.3D-01, 7.8D-01, -1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.146564 7 C s 10 10.440805 1 C s
159 -5.529365 6 C s 68 -5.308538 3 C s
6 -4.894063 1 C s 155 -4.556176 6 C s
126 -4.530504 5 C s 215 4.238250 8 C py
213 -4.163056 8 C s 43 -3.538453 2 O s
Vector 208 Occ=0.000000D+00 E= 1.732996D+00
MO Center= -7.7D-01, 1.0D+00, -4.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 27.755957 3 C s 213 -21.880111 8 C s
97 -21.442357 4 C s 184 19.627699 7 C s
126 18.370801 5 C s 10 15.139901 1 C s
155 -14.732283 6 C s 72 13.166344 3 C s
217 -11.286057 8 C s 69 8.822115 3 C px
Vector 209 Occ=0.000000D+00 E= 1.790621D+00
MO Center= 2.7D-02, 5.0D-03, 2.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.280471 7 C s 217 -12.501281 8 C s
155 -12.150283 6 C s 97 -11.353322 4 C s
72 10.982081 3 C s 126 10.448709 5 C s
213 -9.852242 8 C s 159 9.254844 6 C s
68 9.133709 3 C s 215 6.249860 8 C py
Vector 210 Occ=0.000000D+00 E= 1.798995D+00
MO Center= -1.9D+00, 1.6D+00, -1.1D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.400859 1 C s 6 -11.000051 1 C s
97 -10.455321 4 C s 27 -7.373108 1 C dyy
69 6.704864 3 C px 43 -6.494855 2 O s
29 -6.292909 1 C dzz 68 5.674696 3 C s
24 -5.333846 1 C dxx 98 5.284392 4 C px
Vector 211 Occ=0.000000D+00 E= 1.844073D+00
MO Center= -1.1D+00, 5.8D-01, -6.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.660188 3 C s 213 -15.175096 8 C s
70 -9.356841 3 C py 97 -9.062105 4 C s
72 8.896286 3 C s 155 -8.733473 6 C s
215 -8.686164 8 C py 126 8.287187 5 C s
184 8.084362 7 C s 242 -7.495621 9 O s
Vector 212 Occ=0.000000D+00 E= 1.859597D+00
MO Center= 7.5D-01, -4.3D-01, 4.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.450788 3 C s 126 3.949572 5 C s
213 -3.791279 8 C s 217 -3.722402 8 C s
186 3.486235 7 C py 190 3.231960 7 C py
350 3.016050 16 H s 131 2.893067 5 C px
351 2.820707 16 H s 188 -2.510533 7 C s
Vector 213 Occ=0.000000D+00 E= 1.902166D+00
MO Center= 1.3D+00, -1.1D+00, 7.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.166382 3 C s 217 -9.348770 8 C s
188 -5.404803 7 C s 160 -4.212779 6 C px
213 -3.970842 8 C s 159 3.490956 6 C s
219 -3.263069 8 C py 128 3.216618 5 C py
215 -3.196706 8 C py 74 -3.111934 3 C py
Vector 214 Occ=0.000000D+00 E= 1.941031D+00
MO Center= 5.9D-01, -1.3D+00, 3.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.144070 7 C s 155 -7.081698 6 C s
97 -6.000902 4 C s 68 5.332975 3 C s
213 -5.247266 8 C s 156 4.755279 6 C px
185 4.428004 7 C px 126 3.815288 5 C s
214 -3.748007 8 C px 242 -3.489978 9 O s
Vector 215 Occ=0.000000D+00 E= 1.964408D+00
MO Center= 5.2D-01, -1.0D+00, 2.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 3.324684 10 S s 97 -2.847554 4 C s
217 -2.657627 8 C s 159 2.396884 6 C s
160 -2.264814 6 C px 161 2.171906 6 C py
200 -1.995997 7 C dxz 68 1.787030 3 C s
281 -1.757370 10 S px 188 -1.505993 7 C s
Vector 216 Occ=0.000000D+00 E= 1.983821D+00
MO Center= -1.1D+00, 9.2D-02, -7.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.157589 10 S s 10 -1.766760 1 C s
97 -1.597100 4 C s 14 -1.524523 1 C s
231 -1.523356 8 C dyz 68 1.426003 3 C s
39 1.257717 2 O s 198 -1.246039 7 C dxx
70 -1.184973 3 C py 213 -1.171530 8 C s
Vector 217 Occ=0.000000D+00 E= 2.038220D+00
MO Center= 9.6D-01, -8.2D-01, 6.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.190751 8 C s 184 -6.443745 7 C s
70 5.473171 3 C py 126 5.261917 5 C s
157 -5.115900 6 C py 215 4.617918 8 C py
217 4.428394 8 C s 72 -4.271231 3 C s
185 -4.216884 7 C px 128 -3.907021 5 C py
Vector 218 Occ=0.000000D+00 E= 2.068562D+00
MO Center= 3.9D-01, -1.7D-01, 2.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.874879 6 C s 274 -4.306895 10 S s
155 4.143783 6 C s 184 -4.012071 7 C s
217 -3.906553 8 C s 72 3.775400 3 C s
126 -3.439959 5 C s 157 3.035841 6 C py
340 2.677629 15 H s 97 2.639189 4 C s
Vector 219 Occ=0.000000D+00 E= 2.077242D+00
MO Center= -2.5D-02, 6.4D-02, -9.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.888986 7 C s 159 5.374081 6 C s
155 4.559273 6 C s 274 -3.930277 10 S s
68 -3.860562 3 C s 213 3.775530 8 C s
340 2.704102 15 H s 156 -2.603574 6 C px
186 -2.523740 7 C py 74 -2.368452 3 C py
Vector 220 Occ=0.000000D+00 E= 2.095658D+00
MO Center= 5.6D-01, 1.5D-01, 3.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.258465 6 C dxy 155 6.148595 6 C s
217 -5.330677 8 C s 184 -4.944959 7 C s
72 4.652502 3 C s 126 -3.966438 5 C s
173 3.957834 6 C dyz 141 3.830367 5 C dxy
159 3.847380 6 C s 340 -3.503034 15 H s
Vector 221 Occ=0.000000D+00 E= 2.126582D+00
MO Center= -4.2D-03, 2.5D-02, -2.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.032834 6 C dxy 213 -5.306669 8 C s
340 -4.796121 15 H s 70 -4.633170 3 C py
141 3.757718 5 C dxy 173 3.598229 6 C dyz
350 -3.614685 16 H s 199 3.451860 7 C dxy
217 -3.339266 8 C s 155 3.275383 6 C s
Vector 222 Occ=0.000000D+00 E= 2.140074D+00
MO Center= 7.6D-01, 9.6D-01, 5.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -12.370972 5 C s 97 11.419695 4 C s
68 -7.759337 3 C s 155 6.138943 6 C s
99 -5.496580 4 C py 143 -5.012093 5 C dyy
127 4.654454 5 C px 113 4.506696 4 C dxz
213 4.420538 8 C s 184 -3.971157 7 C s
Vector 223 Occ=0.000000D+00 E= 2.193767D+00
MO Center= -1.5D+00, 1.3D+00, -8.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.866304 4 C s 126 -1.740203 5 C s
26 -1.379269 1 C dxz 217 -1.262845 8 C s
68 -1.139289 3 C s 113 1.136830 4 C dxz
170 1.048238 6 C dxy 24 0.985413 1 C dxx
55 -0.932639 2 O dxz 72 0.933567 3 C s
Vector 224 Occ=0.000000D+00 E= 2.253341D+00
MO Center= -6.5D-01, 3.5D-01, -4.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.028457 3 C s 97 8.970941 4 C s
184 -8.879612 7 C s 217 -8.680697 8 C s
126 -8.077565 5 C s 155 7.474391 6 C s
214 6.022080 8 C px 188 -5.683417 7 C s
70 5.130985 3 C py 43 -5.008937 2 O s
Vector 225 Occ=0.000000D+00 E= 2.299614D+00
MO Center= 1.6D+00, -1.2D+00, 8.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -5.274052 15 H s 122 5.247462 5 C s
140 4.671126 5 C dxx 142 4.558697 5 C dxz
172 -4.103295 6 C dyy 114 -3.925216 4 C dyy
159 3.920907 6 C s 93 -3.505767 4 C s
169 -3.324341 6 C dxx 330 3.163378 14 H s
Vector 226 Occ=0.000000D+00 E= 2.353301D+00
MO Center= 8.8D-01, -6.2D-01, 4.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.100026 15 H s 114 3.564534 4 C dyy
140 -3.256104 5 C dxx 330 -3.161142 14 H s
142 -3.103766 5 C dxz 126 2.961337 5 C s
122 -2.877047 5 C s 39 -2.750594 2 O s
97 -2.505171 4 C s 10 2.218249 1 C s
Vector 227 Occ=0.000000D+00 E= 2.375444D+00
MO Center= 6.4D-01, -5.8D-01, 3.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.403064 3 C s 39 4.208382 2 O s
217 -3.731482 8 C s 201 -3.604158 7 C dyy
350 3.129784 16 H s 180 -3.091999 7 C s
227 2.685619 8 C dxx 188 -2.302908 7 C s
155 -2.150835 6 C s 229 2.105418 8 C dxz
Vector 228 Occ=0.000000D+00 E= 2.386096D+00
MO Center= -1.2D+00, 4.0D-01, -7.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.185334 3 C s 39 2.763022 2 O s
86 2.297965 3 C dyz 229 2.170014 8 C dxz
217 -2.053943 8 C s 232 1.659797 8 C dzz
330 -1.583266 14 H s 114 1.557918 4 C dyy
188 -1.498873 7 C s 231 1.445541 8 C dyz
Vector 229 Occ=0.000000D+00 E= 2.390570D+00
MO Center= 2.0D+00, -1.6D+00, 1.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.772885 6 C s 97 -2.460732 4 C s
10 -2.435778 1 C s 39 2.428251 2 O s
126 2.366909 5 C s 213 -2.196549 8 C s
128 2.057003 5 C py 155 2.036119 6 C s
72 -2.021636 3 C s 132 1.903748 5 C py
Vector 230 Occ=0.000000D+00 E= 2.399157D+00
MO Center= -1.4D-01, 5.3D-01, -9.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 6.453882 4 C dyy 330 -6.408018 14 H s
72 5.723088 3 C s 340 4.439460 15 H s
93 3.973252 4 C s 142 -3.448310 5 C dxz
140 -3.069371 5 C dxx 101 2.867073 4 C s
83 2.746500 3 C dxy 213 2.731037 8 C s
Vector 231 Occ=0.000000D+00 E= 2.466765D+00
MO Center= 2.1D+00, -1.9D+00, 1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.427870 7 C s 213 -5.617937 8 C s
156 4.436456 6 C px 159 -4.043418 6 C s
217 3.400179 8 C s 158 3.359911 6 C pz
70 -3.200217 3 C py 155 -2.935090 6 C s
128 2.885693 5 C py 72 -2.682084 3 C s
Vector 232 Occ=0.000000D+00 E= 2.511433D+00
MO Center= 2.1D+00, -1.9D+00, 1.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.920280 5 C s 184 -4.169839 7 C s
213 2.634619 8 C s 97 -2.584342 4 C s
157 -2.056117 6 C py 293 -1.626460 10 S dxx
122 -1.593744 5 C s 214 1.443366 8 C px
281 1.419393 10 S px 140 -1.391134 5 C dxx
Vector 233 Occ=0.000000D+00 E= 2.532658D+00
MO Center= -2.3D-01, 5.0D-01, -1.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.712948 2 O s 159 5.174669 6 C s
230 3.262421 8 C dyy 350 -3.173434 16 H s
85 -3.129238 3 C dyy 201 2.977932 7 C dyy
122 -2.841362 5 C s 93 2.777960 4 C s
103 2.753460 4 C py 83 -2.618037 3 C dxy
Vector 234 Occ=0.000000D+00 E= 2.584292D+00
MO Center= -6.2D-01, 2.7D-02, -3.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.556417 3 C dxy 39 4.483052 2 O s
159 3.430385 6 C s 86 2.933562 3 C dyz
157 -2.872106 6 C py 217 -2.861510 8 C s
229 2.833634 8 C dxz 230 -2.756293 8 C dyy
201 -2.701282 7 C dyy 200 2.587579 7 C dxz
Vector 235 Occ=0.000000D+00 E= 2.687969D+00
MO Center= -2.4D-01, 3.7D-01, -1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.997848 2 O s 70 -3.243795 3 C py
72 2.984253 3 C s 41 -2.903479 2 O py
155 2.828576 6 C s 64 -2.781414 3 C s
350 -2.744864 16 H s 242 -2.618809 9 O s
82 -2.477109 3 C dxx 84 -2.364797 3 C dxz
Vector 236 Occ=0.000000D+00 E= 2.727427D+00
MO Center= -9.9D-01, 6.5D-01, -6.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.313853 4 C s 155 5.317335 6 C s
126 -4.659825 5 C s 83 -4.416667 3 C dxy
330 4.301018 14 H s 184 -4.196626 7 C s
68 -3.841832 3 C s 114 -3.833125 4 C dyy
340 -3.792229 15 H s 213 3.547200 8 C s
Vector 237 Occ=0.000000D+00 E= 2.743767D+00
MO Center= -1.5D+00, 1.3D+00, -8.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.899998 3 C s 97 -5.422446 4 C s
68 4.770166 3 C s 330 -4.431711 14 H s
83 4.356906 3 C dxy 114 4.294001 4 C dyy
213 -4.054508 8 C s 184 3.957325 7 C s
340 3.684990 15 H s 155 -3.549622 6 C s
Vector 238 Occ=0.000000D+00 E= 2.792808D+00
MO Center= 5.2D-01, -6.4D-01, 5.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.544871 10 S s 267 2.365046 10 S s
161 2.232579 6 C py 160 -2.069374 6 C px
126 1.945020 5 C s 360 -1.739259 17 H s
184 -1.527088 7 C s 242 1.511665 9 O s
73 -1.391295 3 C px 155 -1.382279 6 C s
Vector 239 Occ=0.000000D+00 E= 2.808127D+00
MO Center= 5.9D-01, -1.2D+00, 7.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.642133 3 C s 126 -3.550136 5 C s
360 2.810777 17 H s 267 -2.652465 10 S s
184 2.554917 7 C s 217 -2.408919 8 C s
157 2.376463 6 C py 156 2.231812 6 C px
97 2.163803 4 C s 242 -1.979528 9 O s
Vector 240 Occ=0.000000D+00 E= 2.823062D+00
MO Center= -9.3D-01, -6.3D-01, -4.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.795062 9 O s 214 4.141060 8 C px
274 -3.563338 10 S s 217 3.151681 8 C s
330 -2.872552 14 H s 114 2.690066 4 C dyy
83 2.627252 3 C dxy 161 -2.596382 6 C py
160 2.539049 6 C px 244 2.540155 9 O py
Vector 241 Occ=0.000000D+00 E= 2.847018D+00
MO Center= -1.5D+00, 1.0D-02, -9.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.334436 9 O s 68 -7.606996 3 C s
228 -5.973748 8 C dxy 214 5.910737 8 C px
83 -5.444106 3 C dxy 184 -4.651507 7 C s
243 4.603750 9 O px 39 -4.452188 2 O s
159 -4.296554 6 C s 97 4.159942 4 C s
Vector 242 Occ=0.000000D+00 E= 2.987506D+00
MO Center= 8.0D-01, 3.8D-01, 5.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.561479 10 S s 14 -1.222817 1 C s
360 -1.210437 17 H s 157 -1.171563 6 C py
156 -1.135360 6 C px 161 1.123248 6 C py
96 1.043707 4 C pz 154 -0.978250 6 C pz
162 -0.955075 6 C pz 185 -0.913212 7 C px
Vector 243 Occ=0.000000D+00 E= 3.009267D+00
MO Center= 8.4D-01, 2.0D-01, 5.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.292269 10 S s 125 1.230433 5 C pz
155 1.072604 6 C s 340 -1.021145 15 H s
126 -0.961519 5 C s 121 -0.827807 5 C pz
170 0.788955 6 C dxy 183 -0.732254 7 C pz
300 -0.694987 11 H s 97 0.670188 4 C s
Vector 244 Occ=0.000000D+00 E= 3.021850D+00
MO Center= -1.6D+00, 2.0D+00, -9.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.775700 3 C s 300 -5.202975 11 H s
217 -5.082181 8 C s 188 -3.251682 7 C s
12 3.126982 1 C py 274 3.082573 10 S s
6 2.893031 1 C s 69 -2.875518 3 C px
97 2.632538 4 C s 10 -2.510500 1 C s
Vector 245 Occ=0.000000D+00 E= 3.040525D+00
MO Center= -4.2D-01, 2.0D-01, -2.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.774536 3 C s 68 1.202477 3 C s
67 1.092424 3 C pz 300 -1.080944 11 H s
217 -0.939518 8 C s 183 -0.922244 7 C pz
160 -0.849024 6 C px 14 -0.838963 1 C s
340 -0.794853 15 H s 73 -0.778272 3 C px
Vector 246 Occ=0.000000D+00 E= 3.063009D+00
MO Center= -4.8D-01, -2.5D-02, -2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.253456 8 C pz 274 1.203584 10 S s
213 -1.188614 8 C s 340 -1.150688 15 H s
330 -1.127379 14 H s 72 -1.111177 3 C s
99 1.109827 4 C py 97 -1.027502 4 C s
70 -0.983308 3 C py 216 -0.962540 8 C pz
Vector 247 Occ=0.000000D+00 E= 3.073932D+00
MO Center= -4.1D-01, 1.6D+00, -1.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 4.617981 14 H s 97 4.319236 4 C s
72 4.052318 3 C s 43 -3.723778 2 O s
70 3.654059 3 C py 99 -3.612638 4 C py
300 -3.402252 11 H s 39 -2.956123 2 O s
69 -2.942986 3 C px 213 2.858119 8 C s
Vector 248 Occ=0.000000D+00 E= 3.159668D+00
MO Center= -1.8D-01, 2.4D-01, -7.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.207991 8 C s 72 4.942734 3 C s
184 4.893944 7 C s 159 4.488048 6 C s
186 2.722002 7 C py 68 2.691894 3 C s
350 2.673055 16 H s 340 -2.515298 15 H s
126 -2.485220 5 C s 188 -2.470001 7 C s
Vector 249 Occ=0.000000D+00 E= 3.178017D+00
MO Center= 8.2D-02, -1.1D-01, 4.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.160117 7 C s 186 5.038354 7 C py
213 -5.013649 8 C s 68 4.361071 3 C s
214 -4.125541 8 C px 155 -3.903155 6 C s
39 3.793101 2 O s 350 3.758194 16 H s
72 2.797381 3 C s 216 -2.737650 8 C pz
Vector 250 Occ=0.000000D+00 E= 3.219444D+00
MO Center= -1.1D+00, 1.0D+00, -6.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.490680 3 C s 97 -5.904581 4 C s
39 4.178726 2 O s 10 4.077218 1 C s
99 4.081701 4 C py 217 -3.770014 8 C s
72 3.476714 3 C s 159 3.178452 6 C s
126 3.091790 5 C s 69 2.851471 3 C px
Vector 251 Occ=0.000000D+00 E= 3.238983D+00
MO Center= -5.6D-01, 7.7D-01, -2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.844649 3 C s 39 4.494142 2 O s
72 4.515565 3 C s 97 -4.151549 4 C s
217 -3.603983 8 C s 43 -3.067536 2 O s
10 2.465114 1 C s 126 2.360678 5 C s
99 2.339863 4 C py 188 -2.192505 7 C s
Vector 252 Occ=0.000000D+00 E= 3.282254D+00
MO Center= -5.6D-01, 6.2D-01, -3.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.156161 2 O s 320 2.719487 13 H s
10 -2.490191 1 C s 184 2.487407 7 C s
72 -1.694799 3 C s 213 -1.395681 8 C s
155 -1.333169 6 C s 14 1.229906 1 C s
186 1.155875 7 C py 6 -1.120950 1 C s
Vector 253 Occ=0.000000D+00 E= 3.288072D+00
MO Center= -8.1D-01, 6.9D-01, -4.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.469394 2 O s 10 -3.924523 1 C s
310 3.388736 12 H s 72 -2.948493 3 C s
320 2.871531 13 H s 242 2.474938 9 O s
246 -1.631855 9 O s 14 1.603379 1 C s
6 -1.572361 1 C s 101 -1.473564 4 C s
Vector 254 Occ=0.000000D+00 E= 3.292892D+00
MO Center= -8.8D-02, 4.4D-01, 1.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -1.992282 9 O s 184 1.831505 7 C s
213 -1.556253 8 C s 217 -1.493257 8 C s
72 1.443144 3 C s 97 -1.358531 4 C s
155 -1.296099 6 C s 126 1.249307 5 C s
214 -0.996018 8 C px 310 -0.954100 12 H s
Vector 255 Occ=0.000000D+00 E= 3.304774D+00
MO Center= -2.0D+00, 1.4D+00, -1.3D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.167893 7 C s 213 -3.627411 8 C s
126 3.122793 5 C s 242 -2.889681 9 O s
155 -2.856186 6 C s 97 -2.756717 4 C s
72 2.465429 3 C s 186 2.108811 7 C py
214 -1.644635 8 C px 217 -1.649453 8 C s
Vector 256 Occ=0.000000D+00 E= 3.311365D+00
MO Center= -1.3D+00, 1.0D+00, -6.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.775342 7 C s 213 -3.624538 8 C s
242 -3.601101 9 O s 126 3.322156 5 C s
155 -3.003023 6 C s 97 -2.693818 4 C s
186 2.263359 7 C py 72 2.230766 3 C s
274 -2.052265 10 S s 214 -1.922098 8 C px
Vector 257 Occ=0.000000D+00 E= 3.368054D+00
MO Center= -1.3D-01, 2.5D-01, -5.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.850535 5 C s 97 -6.765080 4 C s
184 4.572356 7 C s 68 4.309286 3 C s
99 3.755672 4 C py 72 3.148618 3 C s
127 -3.063320 5 C px 330 -2.669741 14 H s
122 -2.601559 5 C s 93 2.374020 4 C s
Vector 258 Occ=0.000000D+00 E= 3.417431D+00
MO Center= -9.3D-01, 4.8D-01, -5.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.226597 9 O s 213 2.750562 8 C s
155 -2.550548 6 C s 310 -2.414554 12 H s
320 -2.425550 13 H s 340 2.152033 15 H s
39 -1.965867 2 O s 6 1.900232 1 C s
14 -1.800162 1 C s 72 1.705068 3 C s
Vector 259 Occ=0.000000D+00 E= 3.447180D+00
MO Center= -5.0D-01, 6.3D-01, -2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.595609 8 C s 126 -2.167652 5 C s
242 1.825438 9 O s 184 -1.689151 7 C s
159 -1.638206 6 C s 155 1.475013 6 C s
274 1.253039 10 S s 186 -1.049941 7 C py
320 -0.920367 13 H s 216 0.905946 8 C pz
Vector 260 Occ=0.000000D+00 E= 3.457945D+00
MO Center= -3.8D-02, 3.2D-01, 1.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.274201 9 O s 155 4.772177 6 C s
184 -3.861968 7 C s 213 3.458864 8 C s
186 -3.059532 7 C py 214 2.109345 8 C px
39 1.951930 2 O s 68 -1.737088 3 C s
157 1.720111 6 C py 97 -1.618696 4 C s
Vector 261 Occ=0.000000D+00 E= 3.473561D+00
MO Center= 3.7D-01, 3.1D-01, 2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.526468 6 C s 217 -4.341831 8 C s
72 3.954158 3 C s 155 -3.951127 6 C s
126 3.872922 5 C s 213 -2.830002 8 C s
74 -2.609514 3 C py 68 2.397433 3 C s
330 -2.273249 14 H s 188 -2.146435 7 C s
Vector 262 Occ=0.000000D+00 E= 3.485206D+00
MO Center= -2.0D-01, 6.5D-01, -9.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.987568 3 C s 217 -6.760274 8 C s
97 -5.683373 4 C s 159 5.448475 6 C s
155 -3.398753 6 C s 188 -3.382799 7 C s
74 -3.279254 3 C py 340 2.421712 15 H s
184 1.929949 7 C s 242 1.849173 9 O s
Vector 263 Occ=0.000000D+00 E= 3.491673D+00
MO Center= 1.2D-02, -1.7D-01, 4.8D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.410889 6 C s 242 2.048697 9 O s
217 1.563989 8 C s 72 -1.527022 3 C s
68 -1.433334 3 C s 196 -0.986840 7 C dyz
185 -0.970198 7 C px 213 -0.950862 8 C s
202 0.852524 7 C dyz 188 0.844839 7 C s
Vector 264 Occ=0.000000D+00 E= 3.499216D+00
MO Center= -2.8D-01, 4.9D-02, -1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.158105 6 C s 68 -7.328887 3 C s
242 6.160969 9 O s 97 5.026098 4 C s
184 -3.449938 7 C s 10 -2.635398 1 C s
69 -2.304693 3 C px 98 -2.224200 4 C px
127 2.195849 5 C px 217 2.176532 8 C s
Vector 265 Occ=0.000000D+00 E= 3.519699D+00
MO Center= -3.2D-01, 4.4D-01, -1.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.854865 4 C s 184 -3.491812 7 C s
242 3.388616 9 O s 213 2.632113 8 C s
10 -2.360270 1 C s 246 -1.857719 9 O s
69 -1.587045 3 C px 155 -1.390899 6 C s
171 -1.271857 6 C dxz 143 1.182201 5 C dyy
Vector 266 Occ=0.000000D+00 E= 3.547602D+00
MO Center= 4.5D-02, 7.3D-01, 7.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.145497 4 C s 213 -2.940698 8 C s
159 2.476249 6 C s 350 2.439620 16 H s
39 -2.258059 2 O s 215 -2.194850 8 C py
217 -2.185906 8 C s 127 2.125029 5 C px
99 -2.104269 4 C py 186 1.796500 7 C py
Vector 267 Occ=0.000000D+00 E= 3.552535D+00
MO Center= 3.5D-02, 1.9D-01, 3.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.895425 7 C s 213 -1.856715 8 C s
242 -1.677060 9 O s 214 -1.403065 8 C px
186 0.955322 7 C py 159 0.856963 6 C s
156 0.816367 6 C px 70 -0.799457 3 C py
274 -0.742495 10 S s 69 0.691756 3 C px
Vector 268 Occ=0.000000D+00 E= 3.569106D+00
MO Center= -4.6D-01, 7.1D-01, -2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.715878 7 C s 97 -5.037734 4 C s
213 -4.176208 8 C s 155 -3.910638 6 C s
242 -3.860997 9 O s 68 3.704281 3 C s
214 -3.109128 8 C px 186 2.743139 7 C py
126 2.147211 5 C s 216 -1.895875 8 C pz
Vector 269 Occ=0.000000D+00 E= 3.571524D+00
MO Center= -1.9D-01, 1.9D-01, -9.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.420644 7 C s 242 -6.209055 9 O s
213 -5.684932 8 C s 97 -5.238848 4 C s
186 5.107116 7 C py 214 -5.131252 8 C px
155 -4.666865 6 C s 216 -3.447678 8 C pz
68 3.294633 3 C s 159 -2.683651 6 C s
Vector 270 Occ=0.000000D+00 E= 3.579186D+00
MO Center= -2.2D-01, 3.2D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.722046 4 C s 71 -0.974484 3 C pz
72 0.875900 3 C s 80 0.879444 3 C dyz
225 -0.874152 8 C dyz 231 0.869507 8 C dyz
98 -0.715801 4 C px 184 -0.674231 7 C s
10 -0.649067 1 C s 202 -0.635332 7 C dyz
Vector 271 Occ=0.000000D+00 E= 3.622054D+00
MO Center= 1.8D-01, -2.3D-03, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.130694 5 C s 97 -4.280455 4 C s
213 -3.438688 8 C s 39 3.410907 2 O s
155 -2.581924 6 C s 70 -2.289003 3 C py
214 -2.296448 8 C px 159 -2.257330 6 C s
242 -1.969403 9 O s 122 -1.874700 5 C s
Vector 272 Occ=0.000000D+00 E= 3.639402D+00
MO Center= -1.5D+00, 1.3D+00, -8.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.988198 8 C s 126 -8.379122 5 C s
39 -8.068737 2 O s 155 6.695999 6 C s
184 -6.524803 7 C s 68 -6.398798 3 C s
97 6.138821 4 C s 242 5.800615 9 O s
99 -4.619254 4 C py 70 4.408817 3 C py
Vector 273 Occ=0.000000D+00 E= 3.684389D+00
MO Center= -1.2D+00, 7.1D-01, -6.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.783415 8 C s 126 -4.855661 5 C s
39 4.419137 2 O s 155 3.920417 6 C s
68 -3.389796 3 C s 184 -3.005762 7 C s
159 2.873226 6 C s 350 -2.821903 16 H s
217 -2.474145 8 C s 97 2.390420 4 C s
Vector 274 Occ=0.000000D+00 E= 3.690638D+00
MO Center= -2.0D+00, 1.5D+00, -1.2D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.125250 8 C s 310 -3.374182 12 H s
9 2.559347 1 C pz 320 2.470953 13 H s
126 -2.359405 5 C s 70 2.227766 3 C py
155 1.963791 6 C s 184 -1.957204 7 C s
28 -1.869790 1 C dyz 13 1.832392 1 C pz
Vector 275 Occ=0.000000D+00 E= 3.699290D+00
MO Center= -1.8D-01, 1.4D-01, -9.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.259580 6 C s 70 -4.725463 3 C py
39 3.932171 2 O s 217 -3.555281 8 C s
74 -3.310887 3 C py 43 3.277431 2 O s
157 2.916850 6 C py 242 -2.596762 9 O s
102 -2.488572 4 C px 99 2.421776 4 C py
Vector 276 Occ=0.000000D+00 E= 3.712210D+00
MO Center= 2.6D-01, 1.8D-01, 1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.081937 5 C s 159 0.959185 6 C s
97 -0.870174 4 C s 115 -0.837406 4 C dyz
232 -0.832671 8 C dzz 229 -0.809853 8 C dxz
39 0.803971 2 O s 310 0.766048 12 H s
129 -0.740978 5 C pz 140 -0.708437 5 C dxx
Vector 277 Occ=0.000000D+00 E= 3.720232D+00
MO Center= 1.5D-01, 1.7D-01, 1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.128986 8 C dxy 155 -1.083359 6 C s
68 1.033052 3 C s 97 -0.893382 4 C s
138 0.837579 5 C dyz 70 0.818919 3 C py
225 0.817015 8 C dyz 231 -0.791707 8 C dyz
126 0.725566 5 C s 222 -0.717937 8 C dxy
Vector 278 Occ=0.000000D+00 E= 3.740801D+00
MO Center= 5.6D-02, 3.7D-01, 7.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.046812 4 C s 68 14.403937 3 C s
126 10.839341 5 C s 155 -9.486142 6 C s
184 7.542083 7 C s 99 5.616613 4 C py
213 -5.588448 8 C s 69 5.072166 3 C px
214 -4.574069 8 C px 127 -4.175682 5 C px
Vector 279 Occ=0.000000D+00 E= 3.762228D+00
MO Center= 2.2D-01, 1.0D-01, 1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.520635 3 C s 97 -4.599793 4 C s
213 -3.552002 8 C s 126 2.863412 5 C s
155 -2.550603 6 C s 184 2.397625 7 C s
186 1.966087 7 C py 10 1.585839 1 C s
98 1.456388 4 C px 242 -1.423914 9 O s
Vector 280 Occ=0.000000D+00 E= 3.767129D+00
MO Center= -1.0D-01, 3.0D-01, -3.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.961063 3 C s 155 3.946874 6 C s
184 -3.702223 7 C s 217 -2.917216 8 C s
68 2.625917 3 C s 10 2.187815 1 C s
126 -2.137617 5 C s 160 -1.891308 6 C px
188 -1.860964 7 C s 330 -1.800020 14 H s
Vector 281 Occ=0.000000D+00 E= 3.775278D+00
MO Center= -3.9D-02, 4.1D-01, 2.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.036681 6 C s 126 6.795227 5 C s
157 -2.746284 6 C py 72 -2.454418 3 C s
159 -2.399098 6 C s 217 2.285844 8 C s
128 -2.200409 5 C py 74 2.078273 3 C py
127 -2.081302 5 C px 184 2.084870 7 C s
Vector 282 Occ=0.000000D+00 E= 3.783090D+00
MO Center= -3.4D-02, 3.7D-01, 6.1D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -12.277199 6 C s 126 11.737405 5 C s
97 -7.180502 4 C s 184 7.170044 7 C s
68 6.939039 3 C s 213 -5.707093 8 C s
157 -4.228272 6 C py 99 4.202407 4 C py
72 -4.023506 3 C s 186 3.918535 7 C py
Vector 283 Occ=0.000000D+00 E= 3.826018D+00
MO Center= -9.1D-02, 5.5D-01, -1.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.516330 8 C s 68 -5.192572 3 C s
184 -4.879010 7 C s 340 -4.196233 15 H s
330 3.933393 14 H s 217 -3.905770 8 C s
39 -3.548082 2 O s 155 3.095379 6 C s
10 2.876745 1 C s 70 2.825158 3 C py
Vector 284 Occ=0.000000D+00 E= 3.851478D+00
MO Center= -1.2D+00, 9.1D-01, -6.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.778555 2 O s 72 5.592968 3 C s
68 5.142971 3 C s 155 -5.165307 6 C s
184 5.086024 7 C s 213 -5.087171 8 C s
126 5.037457 5 C s 97 -4.452497 4 C s
70 -4.078284 3 C py 242 -3.991295 9 O s
Vector 285 Occ=0.000000D+00 E= 3.861129D+00
MO Center= -2.1D-01, 3.3D-01, -7.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.198035 3 C s 213 -6.200920 8 C s
155 -5.413257 6 C s 126 5.370672 5 C s
184 5.194713 7 C s 97 -4.506986 4 C s
72 3.950506 3 C s 39 3.481575 2 O s
214 -3.051941 8 C px 70 -2.904273 3 C py
Vector 286 Occ=0.000000D+00 E= 3.894190D+00
MO Center= 1.3D-01, -3.2D-01, 3.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.803007 8 C s 126 -5.530642 5 C s
68 -5.273413 3 C s 70 4.893371 3 C py
97 4.820743 4 C s 155 4.660625 6 C s
217 4.033712 8 C s 184 -3.960663 7 C s
274 -3.336840 10 S s 39 -3.268330 2 O s
Vector 287 Occ=0.000000D+00 E= 3.901585D+00
MO Center= 1.3D+00, -2.2D+00, 1.6D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.717026 8 C s 159 6.431450 6 C s
217 -4.774615 8 C s 184 4.731611 7 C s
68 4.343417 3 C s 97 -4.079761 4 C s
155 -3.463276 6 C s 126 3.268296 5 C s
101 -2.852336 4 C s 74 -2.408250 3 C py
Vector 288 Occ=0.000000D+00 E= 3.918218D+00
MO Center= 3.7D-01, -1.5D-01, 4.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.492992 5 C s 267 -2.451103 10 S s
157 -1.743084 6 C py 160 1.735746 6 C px
159 1.720060 6 C s 274 -1.559331 10 S s
161 -1.521665 6 C py 266 -1.363694 10 S s
231 -1.294048 8 C dyz 144 1.126898 5 C dyz
Vector 289 Occ=0.000000D+00 E= 3.927732D+00
MO Center= 3.7D-01, -4.9D-01, 4.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.739814 10 S s 68 3.004717 3 C s
266 2.427086 10 S s 184 1.935319 7 C s
159 -1.889694 6 C s 213 -1.734576 8 C s
14 -1.566444 1 C s 160 -1.493553 6 C px
157 1.464652 6 C py 228 1.387644 8 C dxy
Vector 290 Occ=0.000000D+00 E= 3.954045D+00
MO Center= 5.5D-01, -3.7D-01, 4.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.833887 8 C s 217 3.620328 8 C s
184 -3.471526 7 C s 14 -2.708174 1 C s
155 2.629605 6 C s 122 2.570159 5 C s
143 2.500615 5 C dyy 98 -2.349858 4 C px
274 -2.296092 10 S s 156 -2.273585 6 C px
Vector 291 Occ=0.000000D+00 E= 3.967331D+00
MO Center= -2.7D+00, 1.8D+00, -1.5D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.214803 8 C s 159 -1.007260 6 C s
161 -0.766804 6 C py 199 -0.747152 7 C dxy
274 -0.705972 10 S s 185 -0.681659 7 C px
160 0.653269 6 C px 305 -0.644279 11 H pz
103 -0.638887 4 C py 314 0.595756 12 H py
Vector 292 Occ=0.000000D+00 E= 3.978308D+00
MO Center= -2.2D-01, 3.9D-01, 1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.840052 3 C s 213 -9.011034 8 C s
155 -6.851796 6 C s 184 6.798904 7 C s
97 -6.729105 4 C s 126 6.112108 5 C s
70 -4.650198 3 C py 214 -4.301227 8 C px
242 -3.791189 9 O s 186 3.658998 7 C py
Vector 293 Occ=0.000000D+00 E= 3.990172D+00
MO Center= -4.5D-01, -2.2D-01, -8.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 3.814433 8 C py 126 3.344522 5 C s
10 3.094848 1 C s 184 3.098199 7 C s
70 2.904461 3 C py 155 -2.814130 6 C s
97 -2.163881 4 C s 185 -2.007630 7 C px
14 1.994030 1 C s 39 -1.786055 2 O s
Vector 294 Occ=0.000000D+00 E= 4.027869D+00
MO Center= 8.4D-02, -4.3D-01, 4.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.405812 5 C s 155 -3.617158 6 C s
242 3.087864 9 O s 97 -2.878195 4 C s
127 -2.139960 5 C px 266 2.045613 10 S s
170 1.970787 6 C dxy 172 1.805411 6 C dyy
267 1.788099 10 S s 199 1.774968 7 C dxy
Vector 295 Occ=0.000000D+00 E= 4.087642D+00
MO Center= -2.7D+00, 1.5D+00, -1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.094130 10 S s 217 1.011821 8 C s
160 0.813195 6 C px 323 -0.774293 13 H px
161 -0.670290 6 C py 326 0.652284 13 H px
318 -0.635929 12 H pz 68 0.622093 3 C s
188 0.607648 7 C s 267 -0.606761 10 S s
Vector 296 Occ=0.000000D+00 E= 4.101232D+00
MO Center= -4.7D-01, 7.8D-01, -2.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.282624 3 C s 155 6.191555 6 C s
68 -5.626026 3 C s 213 5.528037 8 C s
217 -4.885855 8 C s 184 -4.849018 7 C s
126 -3.806520 5 C s 101 3.610124 4 C s
97 3.560009 4 C s 188 -3.473619 7 C s
Vector 297 Occ=0.000000D+00 E= 4.121828D+00
MO Center= 6.1D-01, 1.0D+00, 4.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -9.137735 8 C s 68 8.929374 3 C s
155 -8.529289 6 C s 184 7.451193 7 C s
126 6.544850 5 C s 97 -5.836823 4 C s
70 -3.861710 3 C py 72 3.364226 3 C s
215 -3.145015 8 C py 83 -2.997771 3 C dxy
Vector 298 Occ=0.000000D+00 E= 4.125856D+00
MO Center= 3.9D-01, 8.5D-01, 3.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.878007 3 C s 155 -8.734908 6 C s
213 -8.590498 8 C s 184 7.601150 7 C s
126 6.480576 5 C s 97 -5.946362 4 C s
70 -3.500417 3 C py 215 -2.947426 8 C py
83 -2.925125 3 C dxy 99 2.720270 4 C py
Vector 299 Occ=0.000000D+00 E= 4.161763D+00
MO Center= 6.5D-01, -6.5D-01, 3.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.696377 3 C s 213 -4.480446 8 C s
155 -4.383697 6 C s 184 3.710969 7 C s
126 3.267007 5 C s 97 -2.783374 4 C s
70 -1.971993 3 C py 99 1.499373 4 C py
186 1.497480 7 C py 214 -1.495372 8 C px
Vector 300 Occ=0.000000D+00 E= 4.172707D+00
MO Center= 7.5D-01, 2.0D-01, 4.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.985312 6 C px 274 -0.765479 10 S s
267 -0.717247 10 S s 217 0.627115 8 C s
266 -0.629587 10 S s 355 0.628906 16 H pz
335 -0.582727 14 H pz 72 -0.561861 3 C s
338 0.551440 14 H pz 75 0.539529 3 C pz
Vector 301 Occ=0.000000D+00 E= 4.192234D+00
MO Center= -8.3D-01, 9.9D-01, -4.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.369726 3 C s 155 -3.334082 6 C s
97 -3.004375 4 C s 64 -2.614269 3 C s
126 2.363485 5 C s 151 2.246783 6 C s
274 -2.188777 10 S s 72 2.107051 3 C s
180 -2.098825 7 C s 184 1.986162 7 C s
Vector 302 Occ=0.000000D+00 E= 4.225989D+00
MO Center= -4.1D-01, 5.6D-01, -2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.019521 4 C s 184 -8.905988 7 C s
155 6.966034 6 C s 126 -6.106228 5 C s
68 -5.285705 3 C s 213 5.029405 8 C s
114 -4.285704 4 C dyy 330 4.215851 14 H s
93 -3.425870 4 C s 340 -2.997975 15 H s
Vector 303 Occ=0.000000D+00 E= 4.243529D+00
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.934049 4 C s 126 -1.835195 5 C s
68 -1.785877 3 C s 10 -1.577681 1 C s
340 -1.559238 15 H s 184 -1.549068 7 C s
155 1.341747 6 C s 159 1.236073 6 C s
114 -1.210191 4 C dyy 213 1.155845 8 C s
Vector 304 Occ=0.000000D+00 E= 4.261340D+00
MO Center= -3.3D-01, 1.8D-01, -1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.488269 5 C s 97 -6.458061 4 C s
155 -6.005384 6 C s 184 4.774973 7 C s
159 4.367761 6 C s 213 -3.631849 8 C s
68 2.732642 3 C s 217 -2.726851 8 C s
122 -2.658506 5 C s 99 2.145423 4 C py
Vector 305 Occ=0.000000D+00 E= 4.275430D+00
MO Center= -6.6D-01, 5.8D-01, -3.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.966843 5 C s 97 -4.751481 4 C s
155 -3.673427 6 C s 122 -3.401037 5 C s
340 3.385506 15 H s 68 3.292514 3 C s
350 -3.178448 16 H s 201 2.735467 7 C dyy
213 -2.628488 8 C s 140 -2.530026 5 C dxx
Vector 306 Occ=0.000000D+00 E= 4.289516D+00
MO Center= 6.7D-02, -7.5D-02, 1.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.833477 6 C s 217 -4.266983 8 C s
242 -2.985452 9 O s 267 -2.866292 10 S s
184 2.812873 7 C s 266 -2.754650 10 S s
72 2.585941 3 C s 74 -2.476872 3 C py
155 -2.374967 6 C s 68 -2.278872 3 C s
Vector 307 Occ=0.000000D+00 E= 4.305179D+00
MO Center= -1.2D+00, 7.2D-01, -7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.783956 8 C s 159 -4.741801 6 C s
97 4.448058 4 C s 126 -4.265539 5 C s
72 -3.453662 3 C s 350 2.597501 16 H s
330 2.538533 14 H s 114 -2.502412 4 C dyy
188 2.487678 7 C s 122 2.453926 5 C s
Vector 308 Occ=0.000000D+00 E= 4.322536D+00
MO Center= 1.1D+00, -1.8D-01, 9.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.536134 7 C s 97 -4.869812 4 C s
68 3.818373 3 C s 213 -3.367656 8 C s
266 3.104109 10 S s 267 3.062741 10 S s
161 2.513135 6 C py 159 2.497459 6 C s
340 -2.255868 15 H s 128 2.229693 5 C py
Vector 309 Occ=0.000000D+00 E= 4.359362D+00
MO Center= 4.5D-01, -6.5D-02, 3.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.197689 6 C s 126 7.715738 5 C s
184 6.526622 7 C s 97 -5.697427 4 C s
213 -5.281446 8 C s 180 -4.807215 7 C s
93 4.695099 4 C s 122 -4.664059 5 C s
72 4.628682 3 C s 151 4.583620 6 C s
Vector 310 Occ=0.000000D+00 E= 4.395676D+00
MO Center= -2.9D-01, -4.4D-02, -1.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.551014 6 C s 217 4.224658 8 C s
159 -3.914407 6 C s 39 3.752921 2 O s
70 -2.914726 3 C py 213 -2.842715 8 C s
184 -2.526665 7 C s 72 -2.361908 3 C s
185 -2.255534 7 C px 340 -2.254441 15 H s
Vector 311 Occ=0.000000D+00 E= 4.428252D+00
MO Center= -1.8D+00, 1.0D+00, -9.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.411840 1 C s 155 3.928133 6 C s
72 3.468281 3 C s 39 -3.123691 2 O s
43 -3.099833 2 O s 14 2.647005 1 C s
126 -2.441386 5 C s 215 2.377670 8 C py
101 2.095798 4 C s 70 1.903709 3 C py
Vector 312 Occ=0.000000D+00 E= 4.468034D+00
MO Center= 2.2D-01, 1.2D-01, 2.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.340036 4 C s 217 -5.798037 8 C s
68 -5.711077 3 C s 72 5.731596 3 C s
155 -3.411976 6 C s 93 -3.367281 4 C s
201 3.097277 7 C dyy 340 -3.081895 15 H s
188 -3.058249 7 C s 350 -2.893445 16 H s
Vector 313 Occ=0.000000D+00 E= 4.490302D+00
MO Center= 7.9D-01, 1.2D+00, 5.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -5.758387 5 C py 98 5.694351 4 C px
184 -5.106864 7 C s 70 4.858558 3 C py
72 -3.825147 3 C s 100 3.640732 4 C pz
157 -3.575801 6 C py 156 -3.535731 6 C px
185 -3.110675 7 C px 99 -2.890687 4 C py
Vector 314 Occ=0.000000D+00 E= 4.553544D+00
MO Center= -6.7D-02, -4.9D-01, -6.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.634168 8 C s 340 -5.070581 15 H s
142 4.475988 5 C dxz 72 4.297911 3 C s
159 -4.200902 6 C s 114 -3.848526 4 C dyy
330 3.848868 14 H s 141 3.375372 5 C dxy
101 3.294744 4 C s 185 3.232298 7 C px
Vector 315 Occ=0.000000D+00 E= 4.586377D+00
MO Center= 3.3D-01, -1.1D-02, 2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 4.435165 14 H s 114 -3.860248 4 C dyy
155 3.832940 6 C s 72 -3.483546 3 C s
170 -3.163780 6 C dxy 340 -3.144165 15 H s
215 3.108048 8 C py 69 2.846766 3 C px
185 -2.826877 7 C px 83 -2.790055 3 C dxy
Vector 316 Occ=0.000000D+00 E= 4.646788D+00
MO Center= -1.4D+00, 1.1D+00, -8.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.295171 8 C s 70 3.820643 3 C py
83 3.828567 3 C dxy 10 3.679225 1 C s
228 3.049651 8 C dxy 215 2.985046 8 C py
230 -2.955611 8 C dyy 72 2.605569 3 C s
170 -2.500500 6 C dxy 198 2.453537 7 C dxx
Vector 317 Occ=0.000000D+00 E= 4.725829D+00
MO Center= -6.9D-01, 1.0D+00, -3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.498070 3 C s 83 -4.873037 3 C dxy
230 4.758520 8 C dyy 93 4.424870 4 C s
122 -4.048829 5 C s 98 3.885149 4 C px
209 3.878637 8 C s 97 -3.792785 4 C s
128 -3.637752 5 C py 64 -3.615804 3 C s
Vector 318 Occ=0.000000D+00 E= 4.879267D+00
MO Center= 4.2D-01, 5.7D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.281256 3 C s 217 -5.922524 8 C s
97 4.730511 4 C s 159 3.508312 6 C s
188 -3.331906 7 C s 184 -3.187214 7 C s
350 2.939694 16 H s 83 2.721250 3 C dxy
160 -2.402539 6 C px 74 -2.375502 3 C py
Vector 319 Occ=0.000000D+00 E= 4.931356D+00
MO Center= 2.8D-01, 6.1D-02, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.510661 15 H s 68 3.585499 3 C s
142 -3.459771 5 C dxz 141 -3.094821 5 C dxy
330 -2.813276 14 H s 114 2.509128 4 C dyy
126 -2.331017 5 C s 43 -2.310303 2 O s
213 2.150211 8 C s 155 -2.117122 6 C s
Vector 320 Occ=0.000000D+00 E= 5.131109D+00
MO Center= 4.1D-01, 2.1D-02, 2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.724000 6 C s 217 -3.498186 8 C s
74 -2.558537 3 C py 161 2.327838 6 C py
103 2.298256 4 C py 68 2.279672 3 C s
201 2.259530 7 C dyy 274 2.207814 10 S s
170 2.082114 6 C dxy 190 -2.002278 7 C py
Vector 321 Occ=0.000000D+00 E= 5.171098D+00
MO Center= -2.6D+00, 1.6D+00, -1.5D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.185069 1 C pz 22 -1.099063 1 C dyz
72 -1.081526 3 C s 310 -0.835321 12 H s
325 0.724960 13 H pz 320 0.688321 13 H s
19 0.638760 1 C dxy 217 0.631402 8 C s
7 -0.625127 1 C px 313 -0.587947 12 H px
Vector 322 Occ=0.000000D+00 E= 5.207542D+00
MO Center= -1.5D+00, 2.0D+00, -9.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.472834 3 C s 38 1.282439 2 O pz
42 -1.031820 2 O pz 217 -1.018827 8 C s
34 -1.002002 2 O pz 188 -0.738045 7 C s
75 -0.726469 3 C pz 36 -0.706929 2 O px
160 -0.685264 6 C px 213 0.678122 8 C s
Vector 323 Occ=0.000000D+00 E= 5.230130D+00
MO Center= -2.4D+00, 2.1D+00, -1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.712846 3 C py 39 -1.611038 2 O s
8 -1.514645 1 C py 213 1.411781 8 C s
300 1.165836 11 H s 68 -1.135415 3 C s
215 1.127904 8 C py 16 1.006221 1 C py
304 -0.888872 11 H py 19 0.828389 1 C dxy
Vector 324 Occ=0.000000D+00 E= 5.234896D+00
MO Center= 3.5D-01, -3.5D-01, 2.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.879891 3 C s 217 -2.590416 8 C s
188 -1.814334 7 C s 182 -1.435069 7 C py
219 -1.442214 8 C py 101 1.395197 4 C s
131 1.293419 5 C px 211 -1.209448 8 C py
94 -1.199319 4 C px 112 1.134945 4 C dxy
Vector 325 Occ=0.000000D+00 E= 5.301959D+00
MO Center= -1.7D-01, 6.3D-01, -5.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.184446 3 C s 217 -2.952761 8 C s
114 2.829932 4 C dyy 142 -2.217446 5 C dxz
340 2.208647 15 H s 330 -2.073801 14 H s
140 -2.034314 5 C dxx 83 1.937154 3 C dxy
188 -1.872900 7 C s 93 1.602104 4 C s
Vector 326 Occ=0.000000D+00 E= 5.307931D+00
MO Center= -1.1D+00, 4.6D-03, -7.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.441027 3 C s 217 -2.113456 8 C s
114 1.956018 4 C dyy 83 1.596455 3 C dxy
142 -1.599238 5 C dxz 340 1.503537 15 H s
330 -1.447774 14 H s 213 1.433044 8 C s
184 -1.368481 7 C s 140 -1.320293 5 C dxx
Vector 327 Occ=0.000000D+00 E= 5.362678D+00
MO Center= 3.4D-01, 1.2D-02, 2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.974001 3 C s 217 -3.312428 8 C s
124 2.603148 5 C py 112 2.053080 4 C dxy
188 -2.001285 7 C s 153 1.876793 6 C py
94 -1.798655 4 C px 97 -1.742096 4 C s
181 1.732663 7 C px 101 1.715703 4 C s
Vector 328 Occ=0.000000D+00 E= 5.627967D+00
MO Center= -1.6D+00, 6.7D-03, -1.0D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.228227 3 C py 72 3.494667 3 C s
215 3.265349 8 C py 217 -3.001813 8 C s
10 2.862979 1 C s 43 -2.283025 2 O s
159 2.076734 6 C s 99 -1.905605 4 C py
228 1.883894 8 C dxy 185 -1.856777 7 C px
Vector 329 Occ=0.000000D+00 E= 5.718342D+00
MO Center= -1.4D+00, 1.4D+00, -8.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.372237 4 C s 215 -3.447018 8 C py
69 -3.256578 3 C px 126 -3.012673 5 C s
184 -2.606192 7 C s 185 2.203937 7 C px
71 -2.146468 3 C pz 155 2.047338 6 C s
213 1.888819 8 C s 98 -1.827108 4 C px
Vector 330 Occ=0.000000D+00 E= 6.086401D+00
MO Center= -1.2D+00, 1.8D+00, -7.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.873789 8 C s 97 3.382346 4 C s
83 2.739341 3 C dxy 70 2.710802 3 C py
184 -2.702631 7 C s 68 -2.525274 3 C s
214 2.305346 8 C px 126 -1.941238 5 C s
159 1.824710 6 C s 86 1.745275 3 C dyz
Vector 331 Occ=0.000000D+00 E= 6.486544D+00
MO Center= -1.6D+00, -4.5D-01, -1.0D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.644992 4 C s 68 4.512499 3 C s
184 4.276764 7 C s 72 -3.835940 3 C s
155 -3.654054 6 C s 217 3.312281 8 C s
126 3.295098 5 C s 213 -3.279712 8 C s
229 -3.011503 8 C dxz 83 -2.947756 3 C dxy
Vector 332 Occ=0.000000D+00 E= 7.049748D+00
MO Center= -1.9D+00, -5.7D-01, -1.2D+00, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 1.562163 9 O dyz 251 -0.920809 9 O dxy
260 -0.823105 9 O dyz 257 0.476106 9 O dxy
159 0.455948 6 C s 231 0.442014 8 C dyz
10 0.433907 1 C s 217 -0.360217 8 C s
252 -0.349315 9 O dxz 14 0.333946 1 C s
Vector 333 Occ=0.000000D+00 E= 7.121191D+00
MO Center= -1.4D+00, 1.8D+00, -9.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.593086 2 O dyz 57 -1.039364 2 O dyz
48 -0.984274 2 O dxy 72 0.730436 3 C s
54 0.620022 2 O dxy 213 -0.610775 8 C s
28 0.566147 1 C dyz 217 -0.483387 8 C s
70 -0.452537 3 C py 39 0.414449 2 O s
Vector 334 Occ=0.000000D+00 E= 7.192795D+00
MO Center= -1.9D+00, -6.0D-01, -1.2D+00, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.871194 1 C s 230 1.739906 8 C dyy
83 -1.698469 3 C dxy 228 -1.340556 8 C dxy
64 -1.107787 3 C s 97 -1.093144 4 C s
43 -1.057213 2 O s 198 -1.043156 7 C dxx
68 1.028099 3 C s 86 -1.024371 3 C dyz
Vector 335 Occ=0.000000D+00 E= 7.199608D+00
MO Center= -1.4D+00, 1.8D+00, -9.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.965391 2 O dxz 47 -0.814113 2 O dxx
52 0.797650 2 O dzz 55 -0.672531 2 O dxz
86 0.585973 3 C dyz 58 -0.580134 2 O dzz
53 0.570139 2 O dxx 70 -0.419574 3 C py
254 0.421658 9 O dyz 26 -0.377987 1 C dxz
Vector 336 Occ=0.000000D+00 E= 7.285800D+00
MO Center= -1.8D+00, -1.5D-01, -1.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -0.803153 9 O dzz 250 0.777404 9 O dxx
252 -0.697289 9 O dxz 261 0.595479 9 O dzz
256 -0.558808 9 O dxx 258 0.503998 9 O dxz
51 -0.500465 2 O dyz 227 -0.452413 8 C dxx
254 -0.450709 9 O dyz 86 0.413433 3 C dyz
Vector 337 Occ=0.000000D+00 E= 7.319281D+00
MO Center= -1.4D+00, 2.0D+00, -8.6D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.405721 2 O s 97 -2.522952 4 C s
41 -1.749430 2 O py 93 1.601816 4 C s
84 -1.559566 3 C dxz 82 -1.460214 3 C dxx
64 -1.311389 3 C s 114 1.209287 4 C dyy
69 1.191128 3 C px 126 1.184697 5 C s
Vector 338 Occ=0.000000D+00 E= 7.516580D+00
MO Center= -1.9D+00, -3.7D-01, -1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.202021 3 C s 228 2.068991 8 C dxy
215 -1.479871 8 C py 231 1.373236 8 C dyz
10 -1.059969 1 C s 251 -1.026753 9 O dxy
83 0.977319 3 C dxy 257 0.960858 9 O dxy
69 -0.933493 3 C px 244 0.899390 9 O py
Vector 339 Occ=0.000000D+00 E= 7.622101D+00
MO Center= -1.8D+00, 1.7D-01, -1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.709278 9 O s 184 -4.190572 7 C s
68 -3.190760 3 C s 214 3.120937 8 C px
155 2.196377 6 C s 97 2.080754 4 C s
213 2.058594 8 C s 227 -2.042308 8 C dxx
216 2.024876 8 C pz 180 1.959696 7 C s
Vector 340 Occ=0.000000D+00 E= 7.699601D+00
MO Center= -1.5D+00, 1.6D+00, -9.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.120563 9 O s 39 -2.816216 2 O s
85 2.247479 3 C dyy 209 -2.158567 8 C s
68 -2.139759 3 C s 184 -2.100251 7 C s
213 2.104496 8 C s 97 1.990512 4 C s
230 -1.848647 8 C dyy 214 1.676787 8 C px
Vector 341 Occ=0.000000D+00 E= 7.746526D+00
MO Center= -1.5D+00, 1.6D+00, -9.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -4.997647 9 O s 213 -4.963417 8 C s
68 4.882458 3 C s 184 4.131507 7 C s
39 3.772451 2 O s 70 -3.763570 3 C py
214 -3.441898 8 C px 97 -3.338200 4 C s
64 -2.469916 3 C s 155 -2.427366 6 C s
Vector 342 Occ=0.000000D+00 E= 8.763424D+00
MO Center= 8.2D-01, -1.9D-03, 5.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.041235 6 C s 122 3.965147 5 C s
93 2.947905 4 C s 155 2.872899 6 C s
126 2.839911 5 C s 180 2.819295 7 C s
68 2.424138 3 C s 184 2.003081 7 C s
163 -1.864376 6 C dxx 168 -1.870514 6 C dzz
Vector 343 Occ=0.000000D+00 E= 8.880228D+00
MO Center= 2.1D-01, 4.2D-01, 1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.330649 4 C s 68 4.298797 3 C s
180 -3.386266 7 C s 155 -3.029482 6 C s
64 2.900903 3 C s 72 2.743919 3 C s
151 -2.740864 6 C s 97 2.329186 4 C s
108 -1.873069 4 C dyy 110 -1.865592 4 C dzz
Vector 344 Occ=0.000000D+00 E= 8.924310D+00
MO Center= -3.1D-01, -2.0D-02, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 4.795506 8 C s 68 3.820926 3 C s
213 3.324410 8 C s 64 2.877223 3 C s
122 -2.786275 5 C s 180 2.565282 7 C s
184 2.297371 7 C s 221 -2.169637 8 C dxx
224 -2.163065 8 C dyy 226 -2.165770 8 C dzz
Vector 345 Occ=0.000000D+00 E= 8.972601D+00
MO Center= -2.5D+00, 1.9D+00, -1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.360278 1 C s 6 5.343648 1 C s
27 -3.241780 1 C dyy 18 -3.165774 1 C dxx
21 -3.145822 1 C dyy 23 -3.156590 1 C dzz
29 -3.116788 1 C dzz 24 -3.055433 1 C dxx
43 -2.109922 2 O s 14 1.933763 1 C s
Vector 346 Occ=0.000000D+00 E= 9.076249D+00
MO Center= 1.1D-01, 1.8D-01, 9.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.739401 8 C s 126 5.068455 5 C s
68 -4.549448 3 C s 122 3.311574 5 C s
209 3.085776 8 C s 155 -2.691151 6 C s
10 -2.234617 1 C s 151 -2.156018 6 C s
184 -2.076972 7 C s 227 -2.011342 8 C dxx
Vector 347 Occ=0.000000D+00 E= 9.114464D+00
MO Center= 2.3D-01, 1.0D-01, 1.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.442762 6 C s 97 5.385260 4 C s
184 5.398877 7 C s 68 -4.600583 3 C s
155 -4.181304 6 C s 217 -3.453204 8 C s
180 3.201443 7 C s 93 2.910439 4 C s
151 -2.518368 6 C s 64 -2.382996 3 C s
Vector 348 Occ=0.000000D+00 E= 9.214932D+00
MO Center= 3.4D-01, 2.0D-01, 2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.435659 4 C s 126 7.220798 5 C s
213 -7.092980 8 C s 68 6.874643 3 C s
155 -6.702175 6 C s 184 6.615282 7 C s
159 2.569536 6 C s 122 2.265538 5 C s
93 -2.113935 4 C s 217 -1.979266 8 C s
Vector 349 Occ=0.000000D+00 E= 1.249279D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 5.259590 10 S s 267 4.533441 10 S s
264 -3.194050 10 S s 160 -3.059154 6 C px
274 2.966228 10 S s 161 2.640953 6 C py
287 -2.522040 10 S dxx 290 -2.519711 10 S dyy
292 -2.520199 10 S dzz 217 -2.450833 8 C s
Vector 350 Occ=0.000000D+00 E= 1.750563D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.388926 7 C s 273 -1.282614 10 S pz
270 1.123364 10 S pz 72 1.098195 3 C s
280 0.915144 10 S pz 217 -0.878433 8 C s
157 0.866101 6 C py 156 0.838166 6 C px
185 0.819942 7 C px 128 0.771421 5 C py
Vector 351 Occ=0.000000D+00 E= 1.761083D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.623513 5 C s 274 -1.324705 10 S s
217 1.191637 8 C s 271 1.049604 10 S px
160 1.017751 6 C px 97 -0.965939 4 C s
268 -0.912252 10 S px 272 0.895606 10 S py
72 -0.874203 3 C s 157 -0.865341 6 C py
Vector 352 Occ=0.000000D+00 E= 1.788756D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.533086 7 C s 155 -3.059316 6 C s
126 2.958457 5 C s 159 -2.874923 6 C s
213 -2.386673 8 C s 217 1.951844 8 C s
97 -1.846655 4 C s 156 1.835274 6 C px
157 -1.688499 6 C py 186 1.684262 7 C py
Vector 353 Occ=0.000000D+00 E= 1.799969D+01
MO Center= -1.5D+00, 1.4D+00, -9.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 6.523158 2 O s 39 6.306362 2 O s
238 3.793472 9 O s 242 3.454652 9 O s
50 -2.891885 2 O dyy 47 -2.857853 2 O dxx
52 -2.868353 2 O dzz 53 -2.539639 2 O dxx
58 -2.502715 2 O dzz 56 -2.426657 2 O dyy
Vector 354 Occ=0.000000D+00 E= 1.814282D+01
MO Center= -1.8D+00, 7.3D-03, -1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.662767 9 O s 238 6.328888 9 O s
213 4.875561 8 C s 39 -4.759689 2 O s
68 -4.449614 3 C s 184 -3.891168 7 C s
35 -3.633986 2 O s 214 3.079916 8 C px
97 3.052863 4 C s 72 -3.005620 3 C s
Vector 355 Occ=0.000000D+00 E= 3.489140D+01
MO Center= 4.1D-01, 1.0D-01, 2.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.316947 5 C s 126 3.215466 5 C s
180 3.174515 7 C s 68 3.108582 3 C s
213 3.115615 8 C s 184 2.939864 7 C s
93 2.737699 4 C s 10 2.632959 1 C s
97 2.520556 4 C s 151 2.255317 6 C s
Vector 356 Occ=0.000000D+00 E= 3.550964D+01
MO Center= -2.4D+00, 1.7D+00, -1.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.648657 1 C s 6 4.584042 1 C s
2 -4.364917 1 C s 27 -3.348532 1 C dyy
29 -3.235124 1 C dzz 24 -3.185881 1 C dxx
18 -2.671259 1 C dxx 21 -2.677779 1 C dyy
23 -2.679724 1 C dzz 1 2.444893 1 C s
Vector 357 Occ=0.000000D+00 E= 3.595671D+01
MO Center= 5.6D-01, -2.1D-01, 3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.790998 5 C s 184 -4.714346 7 C s
122 4.040877 5 C s 180 -4.016335 7 C s
118 -3.165532 5 C s 176 3.085606 7 C s
72 2.671751 3 C s 10 -2.512557 1 C s
201 2.419405 7 C dyy 140 -2.366664 5 C dxx
Vector 358 Occ=0.000000D+00 E= 3.601581D+01
MO Center= -2.0D-01, 5.4D-01, -9.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.944840 8 C s 97 -5.089350 4 C s
93 -3.962289 4 C s 209 3.692328 8 C s
184 -3.457186 7 C s 205 -3.255516 8 C s
89 3.111851 4 C s 126 3.058252 5 C s
114 2.596671 4 C dyy 227 -2.557072 8 C dxx
Vector 359 Occ=0.000000D+00 E= 3.625852D+01
MO Center= -1.3D-01, 6.7D-01, -5.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.563493 3 C s 159 -6.036915 6 C s
64 4.212254 3 C s 155 3.883627 6 C s
60 -3.840772 3 C s 97 -3.414001 4 C s
217 3.341317 8 C s 85 -3.316362 3 C dyy
74 3.056017 3 C py 82 -3.039189 3 C dxx
Vector 360 Occ=0.000000D+00 E= 3.632264D+01
MO Center= 5.8D-01, -2.4D-01, 3.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.188793 6 C s 151 4.958987 6 C s
72 -3.658418 3 C s 147 -3.653418 6 C s
217 3.634860 8 C s 159 -2.699830 6 C s
209 -2.660737 8 C s 172 -2.570747 6 C dyy
169 -2.499718 6 C dxx 93 -2.459117 4 C s
Vector 361 Occ=0.000000D+00 E= 3.666527D+01
MO Center= 7.1D-02, 1.7D-01, 5.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.215984 8 C s 97 4.386937 4 C s
184 -4.144572 7 C s 68 -4.083953 3 C s
126 -3.547948 5 C s 155 3.224698 6 C s
159 -3.237504 6 C s 93 2.997823 4 C s
209 2.851318 8 C s 180 -2.712192 7 C s
Vector 362 Occ=0.000000D+00 E= 6.775845D+01
MO Center= -1.8D+00, 1.9D-01, -1.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.577008 9 O s 238 4.222494 9 O s
39 3.663239 2 O s 234 -3.622360 9 O s
35 2.965467 2 O s 31 -2.450526 2 O s
233 2.253919 9 O s 213 2.223455 8 C s
261 -2.213306 9 O dzz 256 -2.201471 9 O dxx
Vector 363 Occ=0.000000D+00 E= 6.852825D+01
MO Center= -1.5D+00, 1.3D+00, -9.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.310247 2 O s 242 -5.629846 9 O s
213 -5.178791 8 C s 68 4.972573 3 C s
35 4.252059 2 O s 184 4.106686 7 C s
31 -3.677666 2 O s 70 -3.503720 3 C py
72 3.367860 3 C s 97 -3.273326 4 C s
Vector 364 Occ=0.000000D+00 E= 1.947623D+02
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 1.950479 10 S s 264 -1.742753 10 S s
262 -1.553833 10 S s 266 1.199218 10 S s
267 1.059229 10 S s 265 0.835855 10 S s
160 -0.742454 6 C px 274 0.729491 10 S s
161 0.641190 6 C py 287 -0.609248 10 S dxx
center of mass
--------------
x = 0.05373203 y = -0.04976251 z = 0.01250504
moments of inertia (a.u.)
------------------
1849.652860395167 898.908249758749 -929.373944196683
898.908249758749 2130.969743389246 508.866841959733
-929.373944196683 508.866841959733 2847.726859900865
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -41.000000 -41.000000 81.000000
1 1 0 0 0.420490 0.237441 0.237441 -0.054391
1 0 1 0 0.634667 0.366008 0.366008 -0.097349
1 0 0 1 0.591933 0.399341 0.399341 -0.206750
2 2 0 0 -65.877994 -454.310808 -454.310808 842.743623
2 1 1 0 1.986559 241.153013 241.153013 -480.319468
2 1 0 1 -6.945090 -254.394631 -254.394631 501.844173
2 0 2 0 -59.746915 -379.936678 -379.936678 700.126442
2 0 1 1 -0.905616 137.521944 137.521944 -275.949504
2 0 0 2 -57.848390 -184.899120 -184.899120 311.949849
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 17
No. of electrons : 82
Alpha electrons : 41
Beta electrons : 41
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 368
number of shells: 156
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 17.0 434
S 1.00 88 21.0 590
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 844
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931674 3.666962 -2.855776 -0.000082 -0.000065 -0.000324
2 O -2.579928 4.067476 -1.611515 -0.000182 -0.000086 0.000204
3 C -1.165498 2.065662 -0.671842 -0.000110 0.000261 0.000068
4 C 0.933264 2.786790 0.708083 0.000202 0.000123 0.000175
5 C 2.626031 1.034914 1.748111 0.000288 0.000026 0.000020
6 C 2.153674 -1.515198 1.321838 0.000086 -0.000038 -0.000073
7 C 0.063818 -2.290576 -0.061002 0.000165 0.000230 0.000213
8 C -1.751980 -0.578392 -1.119271 -0.000509 -0.000045 -0.000112
9 O -3.663247 -1.335931 -2.361427 0.000190 0.000242 0.000579
10 S 4.432665 -3.790124 2.473483 0.000057 -0.000092 -0.000018
11 H -5.629745 5.564934 -3.274107 0.000001 -0.000125 -0.000119
12 H -6.283789 2.671485 -1.664952 -0.000227 -0.000075 -0.000294
13 H -4.713687 2.589851 -4.592521 0.000115 -0.000029 -0.000153
14 H 1.245407 4.792702 0.981878 0.000061 -0.000036 0.000061
15 H 4.223099 1.647996 2.861487 0.000082 -0.000060 0.000029
16 H -0.260091 -4.274010 -0.438194 -0.000098 -0.000003 0.000037
17 H 2.821361 -5.321655 3.706622 -0.000039 -0.000227 -0.000293
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 70.65 |
----------------------------------------
| WALL | 0.04 | 70.74 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -819.79162433 -3.1D-06 0.00058 0.00018 0.00052 0.00154 2972.9
ok ok ok
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 17
No. of electrons : 82
Alpha electrons : 41
Beta electrons : 41
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 368
number of shells: 156
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 17.0 434
S 1.00 88 21.0 590
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 844
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11084E-07
Largest S eigenvalue : 9.15926E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.11D-07 1.84D-06 6.35D-06 9.16D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Time after variat. SCF: 2976.9
Time prior to 1st pass: 2977.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249494
Stack Space remaining (MW): 62.26 62256812
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -819.7916256199 -1.39D+03 4.16D-05 1.30D-05 3005.2
d= 0,ls=0.0,diis 2 -819.7916272163 -1.60D-06 7.82D-06 1.78D-06 3033.3
d= 0,ls=0.0,diis 3 -819.7916270642 1.52D-07 9.25D-06 3.36D-06 3061.6
Total DFT energy = -819.791627064163
One electron energy = -2261.682520906547
Coulomb energy = 958.923800435131
Exchange-Corr. energy = -83.773347104681
Nuclear repulsion energy = 566.740440511933
Numeric. integr. density = 81.999931335602
Total iterative time = 84.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-8.871729D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 0.654154 10 S s 262 0.410929 10 S s
Vector 2 Occ=2.000000D+00 E=-1.900397D+01
MO Center= -1.4D+00, 2.2D+00, -8.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552752 2 O s 31 0.463121 2 O s
39 0.044733 2 O s
Vector 3 Occ=2.000000D+00 E=-1.889048D+01
MO Center= -1.9D+00, -7.1D-01, -1.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.552712 9 O s 234 0.463251 9 O s
242 0.047259 9 O s 213 0.026240 8 C s
Vector 4 Occ=2.000000D+00 E=-1.007846D+01
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565260 1 C s 2 0.453123 1 C s
10 0.079650 1 C s 6 0.027185 1 C s
Vector 5 Occ=2.000000D+00 E=-1.006700D+01
MO Center= -6.2D-01, 1.1D+00, -3.6D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564774 3 C s 60 0.452286 3 C s
68 0.063880 3 C s 64 0.031629 3 C s
Vector 6 Occ=2.000000D+00 E=-1.006254D+01
MO Center= -9.3D-01, -3.0D-01, -5.9D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.564780 8 C s 205 0.452499 8 C s
213 0.050480 8 C s 209 0.034544 8 C s
Vector 7 Occ=2.000000D+00 E=-1.005455D+01
MO Center= 1.1D+00, -8.0D-01, 7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565248 6 C s 147 0.452663 6 C s
155 0.051062 6 C s 159 -0.038264 6 C s
151 0.035945 6 C s 217 0.030250 8 C s
Vector 8 Occ=2.000000D+00 E=-1.002074D+01
MO Center= 5.0D-01, 1.5D+00, 3.8D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564103 4 C s 89 0.451866 4 C s
97 0.039819 4 C s 93 0.037434 4 C s
117 0.034482 5 C s 118 0.027718 5 C s
184 0.026987 7 C s
Vector 9 Occ=2.000000D+00 E=-1.001635D+01
MO Center= 1.4D+00, 5.5D-01, 9.2D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564106 5 C s 118 0.451910 5 C s
126 0.045238 5 C s 122 0.037423 5 C s
88 -0.034604 4 C s 89 -0.027613 4 C s
Vector 10 Occ=2.000000D+00 E=-1.000321D+01
MO Center= 3.4D-02, -1.2D+00, -3.3D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565146 7 C s 176 0.452774 7 C s
184 0.040472 7 C s 180 0.036979 7 C s
Vector 11 Occ=2.000000D+00 E=-7.803409D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 0.589677 10 S s 264 0.521145 10 S s
263 -0.320505 10 S s 262 -0.119587 10 S s
266 0.027897 10 S s
Vector 12 Occ=2.000000D+00 E=-5.767053D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.583146 10 S py 273 -0.394135 10 S pz
269 0.311575 10 S py 270 -0.210559 10 S pz
271 0.067291 10 S px 279 0.050988 10 S py
268 0.035898 10 S px 280 -0.034223 10 S pz
Vector 13 Occ=2.000000D+00 E=-5.763474D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.698875 10 S px 268 0.373549 10 S px
272 -0.102456 10 S py 278 0.060385 10 S px
269 -0.054803 10 S py 273 -0.032579 10 S pz
Vector 14 Occ=2.000000D+00 E=-5.757558D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.586437 10 S pz 272 0.386604 10 S py
270 0.313579 10 S pz 269 0.206744 10 S py
271 0.083976 10 S px 280 0.049021 10 S pz
268 0.044919 10 S px 279 0.032481 10 S py
Vector 15 Occ=2.000000D+00 E=-9.046657D-01
MO Center= -1.4D+00, 1.9D+00, -8.6D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.504138 2 O s 39 0.329688 2 O s
31 -0.169250 2 O s 64 0.124472 3 C s
6 0.112383 1 C s 30 -0.109580 2 O s
68 0.095568 3 C s 97 -0.067020 4 C s
37 -0.064808 2 O py 209 0.063672 8 C s
Vector 16 Occ=2.000000D+00 E=-8.086506D-01
MO Center= -1.6D+00, -5.2D-01, -1.0D+00, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.457777 9 O s 242 0.363266 9 O s
209 0.203190 8 C s 213 0.162415 8 C s
234 -0.159117 9 O s 233 -0.103167 9 O s
68 -0.096612 3 C s 205 -0.096437 8 C s
180 0.084774 7 C s 39 -0.082607 2 O s
Vector 17 Occ=2.000000D+00 E=-6.963646D-01
MO Center= 7.3D-01, -1.5D-01, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.280429 6 C s 122 0.226169 5 C s
93 0.198492 4 C s 266 0.189743 10 S s
180 0.165331 7 C s 64 0.133611 3 C s
265 -0.105835 10 S s 242 -0.103821 9 O s
147 -0.101917 6 C s 238 -0.099550 9 O s
Vector 18 Occ=2.000000D+00 E=-6.328296D-01
MO Center= 5.7D-01, -1.1D-01, 4.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.365370 10 S s 93 -0.217774 4 C s
64 -0.208673 3 C s 265 -0.199099 10 S s
267 0.170213 10 S s 151 0.162107 6 C s
6 0.139544 1 C s 68 -0.126684 3 C s
264 -0.122700 10 S s 155 0.088558 6 C s
Vector 19 Occ=2.000000D+00 E=-5.788085D-01
MO Center= -3.5D-01, 4.5D-01, -1.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.337812 10 S s 6 -0.287835 1 C s
265 -0.181277 10 S s 267 0.159987 10 S s
122 -0.156820 5 C s 64 0.136272 3 C s
36 0.113005 2 O px 264 -0.111538 10 S s
2 0.103176 1 C s 10 -0.100824 1 C s
Vector 20 Occ=2.000000D+00 E=-5.655562D-01
MO Center= 2.9D-01, -2.2D-01, 1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.302247 7 C s 122 -0.224398 5 C s
209 0.191673 8 C s 93 -0.176332 4 C s
184 0.165950 7 C s 238 -0.139962 9 O s
242 -0.130109 9 O s 266 -0.128672 10 S s
176 -0.114052 7 C s 97 -0.105799 4 C s
Vector 21 Occ=2.000000D+00 E=-5.186091D-01
MO Center= -5.3D-01, 5.8D-01, -2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.266282 1 C s 266 0.232127 10 S s
64 0.175804 3 C s 151 -0.174366 6 C s
35 -0.172799 2 O s 122 -0.142484 5 C s
39 -0.131528 2 O s 93 0.124875 4 C s
265 -0.122503 10 S s 209 0.112268 8 C s
Vector 22 Occ=2.000000D+00 E=-4.493027D-01
MO Center= 1.1D-02, 3.4D-01, 2.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.223805 4 C s 180 0.197085 7 C s
64 -0.156718 3 C s 209 -0.146209 8 C s
211 -0.129945 8 C py 122 -0.111067 5 C s
66 0.106320 3 C py 97 0.104988 4 C s
330 0.103971 14 H s 124 0.090795 5 C py
Vector 23 Occ=2.000000D+00 E=-4.200883D-01
MO Center= -2.7D-01, 2.9D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.221934 6 C s 209 -0.201064 8 C s
266 -0.128785 10 S s 122 -0.125822 5 C s
64 0.120409 3 C s 6 0.116128 1 C s
181 0.113769 7 C px 238 0.106630 9 O s
36 0.103129 2 O px 66 0.099053 3 C py
Vector 24 Occ=2.000000D+00 E=-3.692205D-01
MO Center= -4.0D-01, 8.5D-01, -2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.131026 2 O px 37 -0.126215 2 O py
340 0.126734 15 H s 122 0.107452 5 C s
41 -0.106136 2 O py 184 0.103640 7 C s
65 -0.100134 3 C px 40 0.097159 2 O px
151 -0.097031 6 C s 339 0.096623 15 H s
Vector 25 Occ=2.000000D+00 E=-3.386678D-01
MO Center= -4.9D-01, 6.6D-01, -2.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.123318 2 O py 8 0.118514 1 C py
181 -0.113380 7 C px 211 -0.113120 8 C py
124 -0.110409 5 C py 300 0.107990 11 H s
152 0.106670 6 C px 41 0.103368 2 O py
94 -0.102644 4 C px 159 0.099345 6 C s
Vector 26 Occ=2.000000D+00 E=-3.208743D-01
MO Center= 7.2D-01, -2.9D-01, 5.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 0.207094 10 S py 283 -0.147849 10 S pz
360 -0.142836 17 H s 153 -0.128891 6 C py
95 0.123636 4 C py 279 0.116165 10 S py
213 0.111401 8 C s 330 0.102607 14 H s
359 -0.095229 17 H s 122 -0.094414 5 C s
Vector 27 Occ=2.000000D+00 E=-3.171851D-01
MO Center= -2.1D+00, 1.7D+00, -1.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.223583 1 C pz 38 0.176144 2 O pz
5 0.157705 1 C pz 42 0.152306 2 O pz
320 -0.143497 13 H s 310 0.139701 12 H s
13 0.131121 1 C pz 36 -0.128021 2 O px
34 0.120442 2 O pz 319 -0.111046 13 H s
Vector 28 Occ=2.000000D+00 E=-2.857592D-01
MO Center= -9.4D-01, 8.9D-01, -5.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190706 1 C py 300 0.161612 11 H s
4 0.135680 1 C py 299 0.123526 11 H s
12 0.115250 1 C py 211 0.113823 8 C py
301 0.097365 11 H s 181 0.096195 7 C px
281 -0.093702 10 S px 266 -0.092390 10 S s
Vector 29 Occ=2.000000D+00 E=-2.771781D-01
MO Center= 7.9D-02, 1.9D-01, 5.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.180298 7 C py 95 0.166155 4 C py
64 -0.150833 3 C s 209 0.150575 8 C s
350 -0.138848 16 H s 330 0.134754 14 H s
178 0.126985 7 C py 186 0.123042 7 C py
91 0.117053 4 C py 349 -0.117267 16 H s
Vector 30 Occ=2.000000D+00 E=-2.588667D-01
MO Center= 8.6D-01, -7.0D-02, 5.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.165834 10 S px 266 0.163219 10 S s
267 0.162430 10 S s 283 -0.145726 10 S pz
360 -0.134613 17 H s 94 0.132613 4 C px
125 -0.124653 5 C pz 95 -0.110934 4 C py
124 0.098690 5 C py 154 -0.094569 6 C pz
Vector 31 Occ=2.000000D+00 E=-2.447439D-01
MO Center= -2.4D-01, -5.0D-01, -1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.187386 9 O s 239 -0.157841 9 O px
238 0.156118 9 O s 210 0.150410 8 C px
182 0.138132 7 C py 123 0.122512 5 C px
241 -0.121189 9 O pz 243 -0.118954 9 O px
281 0.116693 10 S px 235 -0.112528 9 O px
Vector 32 Occ=2.000000D+00 E=-2.301168D-01
MO Center= -4.4D-01, 2.8D-01, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.148999 8 C pz 96 0.119709 4 C pz
9 -0.117656 1 C pz 67 0.116381 3 C pz
65 -0.101935 3 C px 208 0.098269 8 C pz
360 -0.097148 17 H s 38 0.087865 2 O pz
266 0.087508 10 S s 5 -0.085085 1 C pz
Vector 33 Occ=2.000000D+00 E=-2.105224D-01
MO Center= -3.6D-01, 4.6D-01, -2.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.273230 3 C s 217 -0.188813 8 C s
281 0.177004 10 S px 37 -0.154416 2 O py
153 0.145525 6 C py 41 -0.139217 2 O py
8 0.121483 1 C py 124 -0.120112 5 C py
242 0.118283 9 O s 188 -0.117565 7 C s
Vector 34 Occ=2.000000D+00 E=-2.017718D-01
MO Center= 3.6D-01, -7.1D-01, 1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.246728 10 S px 159 -0.162381 6 C s
210 -0.136803 8 C px 278 0.137056 10 S px
282 -0.134439 10 S py 239 0.130329 9 O px
217 0.123903 8 C s 284 0.123842 10 S px
242 -0.119060 9 O s 154 -0.113820 6 C pz
Vector 35 Occ=2.000000D+00 E=-1.899062D-01
MO Center= -9.8D-01, 9.3D-01, -6.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.278463 3 C s 217 0.272106 8 C s
37 0.257488 2 O py 41 0.232078 2 O py
33 0.177935 2 O py 159 -0.157254 6 C s
39 0.154461 2 O s 188 0.153103 7 C s
211 0.132594 8 C py 66 -0.129642 3 C py
Vector 36 Occ=2.000000D+00 E=-1.775745D-01
MO Center= -1.0D+00, 7.6D-01, -6.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.244675 2 O pz 42 0.230063 2 O pz
34 0.168087 2 O pz 241 -0.126506 9 O pz
159 -0.125352 6 C s 245 -0.110862 9 O pz
320 0.109371 13 H s 36 -0.107980 2 O px
217 0.103946 8 C s 281 -0.103248 10 S px
Vector 37 Occ=2.000000D+00 E=-1.630651D-01
MO Center= 1.4D-01, -4.8D-01, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.176431 9 O pz 245 0.160831 9 O pz
159 -0.159620 6 C s 212 0.143814 8 C pz
283 -0.137159 10 S pz 125 -0.133399 5 C pz
239 -0.128070 9 O px 237 0.121288 9 O pz
154 -0.113402 6 C pz 243 -0.111143 9 O px
Vector 38 Occ=2.000000D+00 E=-1.216604D-01
MO Center= 1.5D+00, -9.5D-01, 9.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.512114 6 C s 283 0.381211 10 S pz
101 -0.276144 4 C s 132 0.263283 5 C py
282 0.256906 10 S py 286 0.247290 10 S pz
217 -0.232716 8 C s 280 0.188778 10 S pz
102 -0.187582 4 C px 285 0.181735 10 S py
Vector 39 Occ=2.000000D+00 E=-7.631686D-02
MO Center= 4.4D-01, -1.7D-01, 2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.356519 6 C s 217 -0.216976 8 C s
101 -0.206882 4 C s 102 -0.207158 4 C px
283 0.190075 10 S pz 132 0.188783 5 C py
96 0.164034 4 C pz 183 -0.162348 7 C pz
274 0.157160 10 S s 154 -0.152160 6 C pz
Vector 40 Occ=2.000000D+00 E=-6.089028D-02
MO Center= -1.6D+00, -5.3D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.438482 3 C s 217 -0.439282 8 C s
240 -0.363819 9 O py 244 -0.363674 9 O py
159 0.330417 6 C s 188 -0.259216 7 C s
236 -0.254964 9 O py 219 -0.164994 8 C py
215 0.158601 8 C py 248 -0.116420 9 O py
Vector 41 Occ=2.000000D+00 E=-2.078376D-02
MO Center= -4.8D-01, 1.5D-02, -3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 0.251093 10 S s 241 -0.210420 9 O pz
245 -0.204208 9 O pz 160 -0.201875 6 C px
161 0.177035 6 C py 73 -0.173549 3 C px
125 -0.151395 5 C pz 129 -0.151188 5 C pz
187 0.149667 7 C pz 67 0.148260 3 C pz
Vector 42 Occ=0.000000D+00 E= 9.442363D-02
MO Center= 6.4D-01, -5.2D-01, 1.2D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.661045 6 C s 274 5.553024 10 S s
217 -4.996403 8 C s 14 3.826897 1 C s
74 -3.316613 3 C py 161 3.022149 6 C py
160 -2.883428 6 C px 342 -2.608949 15 H s
103 2.566185 4 C py 72 2.264416 3 C s
Vector 43 Occ=0.000000D+00 E= 9.732851D-02
MO Center= -1.9D+00, 1.5D+00, -6.4D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.430419 1 C s 302 -3.028043 11 H s
274 -2.533263 10 S s 72 -2.356643 3 C s
217 1.597337 8 C s 362 1.579851 17 H s
332 -1.376576 14 H s 103 1.336224 4 C py
188 1.201898 7 C s 219 1.019156 8 C py
Vector 44 Occ=0.000000D+00 E= 1.076513D-01
MO Center= 1.5D+00, 1.8D+00, 1.2D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.312031 3 C s 217 -6.435903 8 C s
159 5.844667 6 C s 342 -4.402560 15 H s
332 -3.737866 14 H s 103 3.341582 4 C py
131 3.296783 5 C px 188 -3.118641 7 C s
160 -2.671152 6 C px 74 -2.579354 3 C py
Vector 45 Occ=0.000000D+00 E= 1.229669D-01
MO Center= 2.3D+00, -2.1D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 3.200518 10 S s 342 -2.556693 15 H s
275 -1.700765 10 S px 131 1.654410 5 C px
188 -1.620298 7 C s 276 1.557228 10 S py
217 -1.502403 8 C s 132 1.393734 5 C py
352 1.339955 16 H s 133 1.269795 5 C pz
Vector 46 Occ=0.000000D+00 E= 1.282351D-01
MO Center= -9.5D-01, 1.7D+00, -3.6D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.878112 1 C s 342 -4.450654 15 H s
332 4.193342 14 H s 274 -3.866517 10 S s
302 3.522357 11 H s 159 3.419974 6 C s
73 3.009638 3 C px 16 -2.890875 1 C py
312 -2.885965 12 H s 131 2.524387 5 C px
Vector 47 Occ=0.000000D+00 E= 1.318466D-01
MO Center= 3.1D-01, -1.1D+00, -2.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.327732 6 C s 352 -6.061645 16 H s
190 -5.432597 7 C py 103 4.552033 4 C py
274 4.493848 10 S s 161 4.391692 6 C py
332 -3.921128 14 H s 342 3.668078 15 H s
217 -3.395798 8 C s 131 -3.135182 5 C px
Vector 48 Occ=0.000000D+00 E= 1.377774D-01
MO Center= -1.5D+00, 8.0D-01, 6.6D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.703004 6 C s 274 -4.332148 10 S s
302 -4.087550 11 H s 312 4.064520 12 H s
332 3.460091 14 H s 16 2.573861 1 C py
14 -2.270909 1 C s 160 2.200928 6 C px
103 -2.177628 4 C py 352 -2.169765 16 H s
Vector 49 Occ=0.000000D+00 E= 1.424435D-01
MO Center= -2.2D+00, 9.7D-01, -2.4D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 4.758594 13 H s 159 2.423533 6 C s
312 -2.159421 12 H s 274 -2.030178 10 S s
302 -1.913423 11 H s 14 -1.714503 1 C s
72 1.713935 3 C s 332 1.625491 14 H s
217 -1.432411 8 C s 16 1.275917 1 C py
Vector 50 Occ=0.000000D+00 E= 1.502917D-01
MO Center= 1.5D+00, -6.2D-01, 1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.849822 5 C px 342 -1.415176 15 H s
275 1.200073 10 S px 332 1.171968 14 H s
322 1.115647 13 H s 72 0.980172 3 C s
160 -0.969825 6 C px 103 -0.788253 4 C py
104 0.704291 4 C pz 73 0.653159 3 C px
Vector 51 Occ=0.000000D+00 E= 1.543886D-01
MO Center= 7.8D-01, -1.3D+00, 2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.845553 6 C s 352 -6.435030 16 H s
274 5.255464 10 S s 190 -4.705585 7 C py
161 4.412665 6 C py 132 4.366560 5 C py
101 -4.268813 4 C s 130 4.240215 5 C s
102 -3.701138 4 C px 160 -3.511883 6 C px
Vector 52 Occ=0.000000D+00 E= 1.608877D-01
MO Center= -9.7D-01, 1.3D+00, -4.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.058137 3 C s 217 -4.928309 8 C s
14 -2.820055 1 C s 188 -2.761359 7 C s
101 2.484476 4 C s 332 2.394336 14 H s
73 -2.110335 3 C px 15 -2.043543 1 C px
130 -1.912616 5 C s 131 1.918472 5 C px
Vector 53 Occ=0.000000D+00 E= 1.709402D-01
MO Center= 8.1D-01, -5.4D-01, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.000131 10 S s 161 5.520872 6 C py
160 -5.466699 6 C px 217 -4.438694 8 C s
162 -3.479942 6 C pz 342 -3.312199 15 H s
188 -2.718942 7 C s 133 2.124058 5 C pz
190 -1.996180 7 C py 72 1.948037 3 C s
Vector 54 Occ=0.000000D+00 E= 1.804123D-01
MO Center= 1.9D+00, -1.0D+00, 1.3D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.570381 8 C s 342 6.517565 15 H s
274 -5.151452 10 S s 160 5.040828 6 C px
159 -4.810006 6 C s 188 4.558130 7 C s
72 -4.508994 3 C s 131 -4.085875 5 C px
332 -3.829497 14 H s 132 -3.390295 5 C py
Vector 55 Occ=0.000000D+00 E= 1.903563D-01
MO Center= 5.5D-01, -1.6D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.005562 8 C s 74 7.920375 3 C py
159 -6.496010 6 C s 14 -5.385989 1 C s
103 -5.375039 4 C py 274 -4.479628 10 S s
161 -4.280991 6 C py 160 4.251433 6 C px
131 -3.860774 5 C px 188 3.847342 7 C s
Vector 56 Occ=0.000000D+00 E= 1.916461D-01
MO Center= -1.0D-01, 5.0D-01, 5.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.438368 10 S s 161 6.345005 6 C py
160 -4.834972 6 C px 72 -4.119139 3 C s
159 -3.432111 6 C s 275 -3.256740 10 S px
312 -3.045343 12 H s 101 -2.838042 4 C s
322 2.753485 13 H s 162 -2.220224 6 C pz
Vector 57 Occ=0.000000D+00 E= 2.017991D-01
MO Center= -4.3D-01, 2.0D-01, -3.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 17.631140 10 S s 159 -10.389632 6 C s
161 7.039648 6 C py 160 -5.743666 6 C px
162 -4.260808 6 C pz 275 -4.139040 10 S px
362 -3.977281 17 H s 74 3.558762 3 C py
322 -3.560263 13 H s 312 3.455264 12 H s
Vector 58 Occ=0.000000D+00 E= 2.075535D-01
MO Center= 1.1D+00, -7.0D-01, 9.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 18.210955 10 S s 217 -10.500156 8 C s
160 -8.991080 6 C px 161 7.847031 6 C py
188 -7.047409 7 C s 72 6.142846 3 C s
162 -5.241216 6 C pz 275 -4.961582 10 S px
362 -4.074928 17 H s 74 -3.298925 3 C py
Vector 59 Occ=0.000000D+00 E= 2.128222D-01
MO Center= -6.9D-01, 1.6D-01, -2.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.940682 8 C s 72 -9.130770 3 C s
188 6.495170 7 C s 219 5.514802 8 C py
74 4.683801 3 C py 159 -4.685518 6 C s
302 -3.960658 11 H s 274 -3.863247 10 S s
130 3.448181 5 C s 131 -2.850587 5 C px
Vector 60 Occ=0.000000D+00 E= 2.165786D-01
MO Center= 6.5D-01, 1.5D+00, 6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.407429 6 C s 217 -26.991636 8 C s
72 22.280255 3 C s 74 -13.734570 3 C py
188 -12.383427 7 C s 103 9.434561 4 C py
160 -8.149804 6 C px 342 -6.445615 15 H s
219 -6.397651 8 C py 14 6.147839 1 C s
Vector 61 Occ=0.000000D+00 E= 2.190686D-01
MO Center= -3.0D-01, -2.4D-01, 5.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.181291 8 C s 159 -12.805642 6 C s
72 -9.953521 3 C s 274 -9.523564 10 S s
188 9.220611 7 C s 160 7.373934 6 C px
74 6.855748 3 C py 161 -5.556009 6 C py
14 5.366603 1 C s 219 5.218328 8 C py
Vector 62 Occ=0.000000D+00 E= 2.229812D-01
MO Center= 6.6D-01, 5.0D-02, -3.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.961465 6 C s 217 -13.770674 8 C s
274 12.272228 10 S s 14 12.063131 1 C s
101 -11.851399 4 C s 132 10.266542 5 C py
74 -10.105545 3 C py 102 -9.770081 4 C px
161 8.064685 6 C py 160 -6.733434 6 C px
Vector 63 Occ=0.000000D+00 E= 2.294346D-01
MO Center= -8.9D-01, -1.1D-02, -5.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.744426 1 C s 217 6.324255 8 C s
159 -5.224335 6 C s 72 -5.025412 3 C s
103 -4.277681 4 C py 322 -3.937256 13 H s
246 -3.499328 9 O s 332 3.499703 14 H s
218 -3.352876 8 C px 342 3.199738 15 H s
Vector 64 Occ=0.000000D+00 E= 2.362921D-01
MO Center= 6.0D-02, 3.8D-01, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.659128 6 C s 217 -14.510751 8 C s
74 -7.729486 3 C py 132 5.918355 5 C py
188 -5.815540 7 C s 72 5.786323 3 C s
101 -5.558950 4 C s 131 -4.706716 5 C px
73 -3.836017 3 C px 312 3.748839 12 H s
Vector 65 Occ=0.000000D+00 E= 2.413430D-01
MO Center= -2.9D-01, -6.7D-01, 4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.236198 6 C s 217 -8.751595 8 C s
74 -8.694102 3 C py 190 -8.113513 7 C py
352 -7.943521 16 H s 274 5.612875 10 S s
101 -4.592120 4 C s 132 3.780795 5 C py
189 -3.491553 7 C px 161 3.453321 6 C py
Vector 66 Occ=0.000000D+00 E= 2.478949D-01
MO Center= 4.2D-01, 8.5D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.310071 6 C s 101 -6.457833 4 C s
131 -5.989966 5 C px 103 5.633107 4 C py
14 -5.020566 1 C s 132 4.758929 5 C py
104 -4.651374 4 C pz 217 -4.604268 8 C s
332 -3.861500 14 H s 73 -3.600345 3 C px
Vector 67 Occ=0.000000D+00 E= 2.500714D-01
MO Center= -4.1D-01, 1.2D+00, 2.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.841716 10 S s 14 -12.599341 1 C s
72 9.863703 3 C s 217 -9.382512 8 C s
161 9.234604 6 C py 160 -8.916902 6 C px
73 -8.540437 3 C px 103 7.000518 4 C py
342 6.794876 15 H s 188 -5.866864 7 C s
Vector 68 Occ=0.000000D+00 E= 2.555812D-01
MO Center= 2.3D-01, -1.4D-01, -6.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.280535 6 C s 72 -9.050185 3 C s
101 -8.857781 4 C s 132 8.740896 5 C py
160 7.688722 6 C px 274 -7.563259 10 S s
190 7.359160 7 C py 352 6.572753 16 H s
162 5.691936 6 C pz 161 -5.471377 6 C py
Vector 69 Occ=0.000000D+00 E= 2.613775D-01
MO Center= -8.8D-01, 7.1D-01, -2.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.498719 3 C s 14 -7.888661 1 C s
16 6.370635 1 C py 302 -6.275694 11 H s
103 -5.592264 4 C py 332 5.573239 14 H s
352 -5.394486 16 H s 131 5.124507 5 C px
217 -5.127650 8 C s 101 4.846073 4 C s
Vector 70 Occ=0.000000D+00 E= 2.679261D-01
MO Center= 2.1D-01, 5.2D-01, 1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.009692 3 C s 159 -42.535050 6 C s
101 36.388853 4 C s 130 -27.897686 5 C s
132 -27.620393 5 C py 102 25.203629 4 C px
188 -14.652945 7 C s 104 14.323938 4 C pz
131 11.739617 5 C px 160 -11.738443 6 C px
Vector 71 Occ=0.000000D+00 E= 2.722529D-01
MO Center= 2.6D-01, -5.3D-01, 6.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.657611 3 C s 217 -18.563152 8 C s
274 12.654862 10 S s 188 -11.899430 7 C s
101 6.955621 4 C s 130 -6.707554 5 C s
161 6.494275 6 C py 190 -6.457320 7 C py
162 -6.183097 6 C pz 160 -5.775785 6 C px
Vector 72 Occ=0.000000D+00 E= 2.777797D-01
MO Center= -6.5D-01, 1.0D+00, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.514040 6 C s 217 -27.433666 8 C s
132 15.203238 5 C py 72 12.725169 3 C s
101 -11.949501 4 C s 188 -11.693328 7 C s
102 -10.919268 4 C px 274 8.676226 10 S s
73 -8.488763 3 C px 104 -7.755291 4 C pz
Vector 73 Occ=0.000000D+00 E= 2.795264D-01
MO Center= 1.3D-01, -7.1D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.977200 3 C s 217 -8.648099 8 C s
160 -7.257412 6 C px 188 -5.133140 7 C s
274 5.066157 10 S s 190 -4.231679 7 C py
352 -4.097406 16 H s 101 3.382602 4 C s
161 3.214916 6 C py 322 -3.169752 13 H s
Vector 74 Occ=0.000000D+00 E= 2.864528D-01
MO Center= -1.0D-01, 2.4D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.877779 3 C s 217 -12.071029 8 C s
188 -8.323049 7 C s 130 -7.020401 5 C s
75 -6.819934 3 C pz 104 6.514605 4 C pz
274 6.325775 10 S s 219 -5.679194 8 C py
190 4.473601 7 C py 101 4.194821 4 C s
Vector 75 Occ=0.000000D+00 E= 2.907098D-01
MO Center= -9.5D-01, 7.9D-01, -5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.197381 3 C s 217 -18.226814 8 C s
188 -10.389197 7 C s 130 -8.683371 5 C s
132 -7.790615 5 C py 74 -7.547830 3 C py
101 7.478229 4 C s 159 6.630222 6 C s
219 -6.343173 8 C py 14 4.836014 1 C s
Vector 76 Occ=0.000000D+00 E= 2.980969D-01
MO Center= -7.9D-03, 5.4D-01, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.196685 6 C s 72 16.446176 3 C s
101 11.821943 4 C s 130 -10.100704 5 C s
103 -9.879008 4 C py 219 -7.845051 8 C py
74 7.066595 3 C py 160 -6.825644 6 C px
102 6.626851 4 C px 274 6.083141 10 S s
Vector 77 Occ=0.000000D+00 E= 3.033918D-01
MO Center= -1.0D+00, 3.2D-01, -4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 6.986020 8 C pz 162 6.265272 6 C pz
191 -6.258533 7 C pz 75 -6.102206 3 C pz
104 5.048048 4 C pz 322 4.961851 13 H s
274 -4.925295 10 S s 73 4.575405 3 C px
132 -4.198771 5 C py 190 -3.792901 7 C py
Vector 78 Occ=0.000000D+00 E= 3.147156D-01
MO Center= -8.5D-01, 1.3D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.109891 3 C s 217 -5.914963 8 C s
274 4.634088 10 S s 220 -4.218318 8 C pz
188 -4.179272 7 C s 219 -3.314069 8 C py
130 -3.016426 5 C s 160 -2.692924 6 C px
191 2.584183 7 C pz 101 2.146294 4 C s
Vector 79 Occ=0.000000D+00 E= 3.185192D-01
MO Center= 1.0D-01, -1.9D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 57.052290 3 C s 101 31.241216 4 C s
217 -28.913304 8 C s 130 -23.345279 5 C s
132 -20.904799 5 C py 188 -18.289271 7 C s
274 -17.284728 10 S s 219 -17.076116 8 C py
102 14.731623 4 C px 161 -12.713482 6 C py
Vector 80 Occ=0.000000D+00 E= 3.346387D-01
MO Center= -1.6D-01, 3.6D-01, -3.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 39.668317 6 C s 217 -21.215775 8 C s
274 -15.038013 10 S s 132 13.186487 5 C py
101 -12.070916 4 C s 74 -11.481397 3 C py
102 -11.244163 4 C px 104 -8.734406 4 C pz
160 8.598749 6 C px 188 -7.587676 7 C s
Vector 81 Occ=0.000000D+00 E= 3.433633D-01
MO Center= -8.5D-01, 6.1D-01, -5.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 40.423388 8 C s 72 -31.315740 3 C s
159 -28.683279 6 C s 188 20.902391 7 C s
74 19.103474 3 C py 130 9.567100 5 C s
219 9.603582 8 C py 160 7.802238 6 C px
14 -7.079507 1 C s 191 5.253840 7 C pz
Vector 82 Occ=0.000000D+00 E= 3.501928D-01
MO Center= -1.2D+00, 5.6D-01, -5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 35.407326 6 C s 101 -22.670871 4 C s
102 -19.940106 4 C px 132 19.597882 5 C py
130 19.088502 5 C s 72 -17.025104 3 C s
161 13.228335 6 C py 104 -11.573123 4 C pz
218 -11.519204 8 C px 74 -9.203369 3 C py
Vector 83 Occ=0.000000D+00 E= 3.559051D-01
MO Center= -1.5D-01, 9.4D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 51.010539 6 C s 217 -43.759250 8 C s
74 -31.427578 3 C py 274 25.617550 10 S s
102 -23.553338 4 C px 101 -22.818841 4 C s
161 20.969134 6 C py 132 20.723920 5 C py
188 -20.414665 7 C s 103 19.247930 4 C py
Vector 84 Occ=0.000000D+00 E= 3.637649D-01
MO Center= 3.7D-01, 1.3D-01, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 30.307697 10 S s 72 24.740190 3 C s
160 -22.228953 6 C px 217 -17.888496 8 C s
159 -16.513754 6 C s 188 -15.322072 7 C s
162 -14.475566 6 C pz 161 13.813897 6 C py
130 -11.911308 5 C s 73 -10.647969 3 C px
Vector 85 Occ=0.000000D+00 E= 3.860758D-01
MO Center= -5.7D-01, 1.0D+00, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.398546 3 C s 217 -28.777717 8 C s
159 16.632963 6 C s 188 -15.218460 7 C s
73 -11.412138 3 C px 160 -11.126739 6 C px
274 8.337511 10 S s 74 -8.140802 3 C py
161 7.640041 6 C py 162 -7.471868 6 C pz
Vector 86 Occ=0.000000D+00 E= 3.888413D-01
MO Center= 9.5D-01, -1.2D-01, 5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.974715 6 C s 217 -14.012502 8 C s
14 -9.930295 1 C s 103 8.739816 4 C py
72 7.806981 3 C s 102 -6.885651 4 C px
74 -6.116633 3 C py 132 6.003841 5 C py
130 5.514936 5 C s 101 -4.541873 4 C s
Vector 87 Occ=0.000000D+00 E= 4.019852D-01
MO Center= -6.8D-01, 2.0D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.636168 1 C s 72 -13.116412 3 C s
159 12.162270 6 C s 73 10.813590 3 C px
132 9.669224 5 C py 274 -9.560422 10 S s
101 -8.896119 4 C s 160 7.650087 6 C px
102 -7.582762 4 C px 74 -7.544338 3 C py
Vector 88 Occ=0.000000D+00 E= 4.048813D-01
MO Center= -1.5D-01, 3.6D-01, -3.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.481977 8 C s 274 -23.735390 10 S s
159 -19.361340 6 C s 160 15.278593 6 C px
161 -13.257018 6 C py 188 12.291420 7 C s
72 -11.732710 3 C s 132 -10.724268 5 C py
162 9.420475 6 C pz 102 8.642793 4 C px
Vector 89 Occ=0.000000D+00 E= 4.070429D-01
MO Center= -7.2D-01, 9.7D-01, -4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 10.485592 10 S s 161 7.522452 6 C py
160 -6.912334 6 C px 217 -4.874264 8 C s
101 -4.381374 4 C s 190 -3.968549 7 C py
132 3.151394 5 C py 130 3.099095 5 C s
162 -3.043437 6 C pz 159 2.825370 6 C s
Vector 90 Occ=0.000000D+00 E= 4.157813D-01
MO Center= -9.8D-02, -2.8D-01, -7.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.758263 3 C s 101 16.908438 4 C s
217 -13.411438 8 C s 130 -13.063046 5 C s
14 -12.042110 1 C s 188 -11.468121 7 C s
132 -11.080992 5 C py 131 9.903977 5 C px
219 -9.945000 8 C py 160 -9.424842 6 C px
Vector 91 Occ=0.000000D+00 E= 4.182950D-01
MO Center= 3.1D-03, 8.2D-01, -3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.040223 6 C s 217 -23.632016 8 C s
72 14.324066 3 C s 74 -12.575074 3 C py
132 12.435933 5 C py 188 -11.126203 7 C s
102 -10.188933 4 C px 332 7.443399 14 H s
103 -6.796585 4 C py 104 -6.698817 4 C pz
Vector 92 Occ=0.000000D+00 E= 4.324910D-01
MO Center= 8.6D-01, 6.8D-01, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.509815 3 C s 217 -17.641691 8 C s
188 -10.481429 7 C s 159 8.175409 6 C s
103 7.946527 4 C py 274 7.471610 10 S s
130 -6.790572 5 C s 74 -6.680208 3 C py
73 -6.131442 3 C px 332 -5.498548 14 H s
Vector 93 Occ=0.000000D+00 E= 4.368857D-01
MO Center= 1.2D+00, -5.1D-01, 8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.591378 10 S s 72 10.162366 3 C s
217 -9.448696 8 C s 160 -9.373517 6 C px
161 7.803270 6 C py 73 -6.872770 3 C px
103 5.551318 4 C py 75 -5.224013 3 C pz
188 -5.128995 7 C s 97 4.846495 4 C s
Vector 94 Occ=0.000000D+00 E= 4.402017D-01
MO Center= 9.1D-01, -3.6D-01, 4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.290500 6 C s 72 16.606546 3 C s
101 15.559498 4 C s 102 12.308328 4 C px
132 -11.705578 5 C py 274 -11.045478 10 S s
130 -10.433092 5 C s 161 -8.890936 6 C py
104 7.293492 4 C pz 103 -6.812519 4 C py
Vector 95 Occ=0.000000D+00 E= 4.594758D-01
MO Center= -1.6D+00, -1.2D-01, -1.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.197904 3 C s 217 -19.806588 8 C s
14 14.624760 1 C s 188 -13.780792 7 C s
130 -12.040424 5 C s 101 11.755131 4 C s
160 -10.499250 6 C px 132 -9.551546 5 C py
274 9.235082 10 S s 219 -9.078124 8 C py
Vector 96 Occ=0.000000D+00 E= 4.639141D-01
MO Center= 5.5D-01, -5.5D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.166510 3 C s 101 16.668305 4 C s
130 -15.056574 5 C s 217 -14.493440 8 C s
188 -11.812978 7 C s 132 -11.040006 5 C py
102 10.744692 4 C px 159 -9.984739 6 C s
219 -9.540418 8 C py 104 7.065841 4 C pz
Vector 97 Occ=0.000000D+00 E= 4.649063D-01
MO Center= -1.5D+00, 2.4D-01, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.442752 6 C s 103 5.285330 4 C py
73 -4.869637 3 C px 217 -4.868375 8 C s
220 -4.399355 8 C pz 161 3.860799 6 C py
104 -3.777403 4 C pz 101 -3.582327 4 C s
130 3.562450 5 C s 102 -2.741031 4 C px
Vector 98 Occ=0.000000D+00 E= 4.792267D-01
MO Center= -5.4D-01, -5.1D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.885816 6 C s 217 -20.246162 8 C s
161 13.888763 6 C py 103 13.290823 4 C py
190 -11.430472 7 C py 74 -10.642578 3 C py
274 9.068454 10 S s 352 -8.319062 16 H s
72 8.242798 3 C s 188 -7.290909 7 C s
Vector 99 Occ=0.000000D+00 E= 4.831732D-01
MO Center= -3.8D-01, 4.2D-02, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.574332 3 C s 101 11.361808 4 C s
43 -7.723785 2 O s 190 -5.301291 7 C py
130 -5.174482 5 C s 132 -5.058055 5 C py
102 4.797877 4 C px 10 4.631756 1 C s
352 -4.231434 16 H s 161 -4.058926 6 C py
Vector 100 Occ=0.000000D+00 E= 4.856834D-01
MO Center= -1.6D-01, -4.3D-01, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.485758 3 C s 217 -20.445854 8 C s
159 13.374066 6 C s 188 -11.118727 7 C s
274 -11.083794 10 S s 74 -10.452393 3 C py
101 10.338193 4 C s 130 -6.645455 5 C s
131 6.627649 5 C px 43 -5.008107 2 O s
Vector 101 Occ=0.000000D+00 E= 4.932400D-01
MO Center= -3.2D-02, 2.8D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -18.005523 8 C s 159 17.199515 6 C s
43 -10.145319 2 O s 188 -9.730628 7 C s
72 8.373610 3 C s 160 -8.263387 6 C px
274 7.885436 10 S s 132 6.963154 5 C py
101 -5.830493 4 C s 219 -5.241034 8 C py
Vector 102 Occ=0.000000D+00 E= 5.158527D-01
MO Center= -1.8D+00, 6.7D-01, -1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 49.969157 3 C s 217 -32.601058 8 C s
188 -21.071265 7 C s 101 19.776501 4 C s
130 -16.628688 5 C s 219 -14.819430 8 C py
160 -12.798033 6 C px 132 -10.409167 5 C py
102 9.426715 4 C px 131 9.364355 5 C px
Vector 103 Occ=0.000000D+00 E= 5.251394D-01
MO Center= 4.5D-01, 7.9D-02, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.113269 3 C s 217 -7.455491 8 C s
131 4.817887 5 C px 159 4.643762 6 C s
188 -4.491447 7 C s 219 -3.809235 8 C py
160 -3.753339 6 C px 133 3.692009 5 C pz
342 -3.629206 15 H s 220 -3.137427 8 C pz
Vector 104 Occ=0.000000D+00 E= 5.326444D-01
MO Center= 7.7D-01, -7.6D-01, 8.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -23.414581 8 C s 72 23.064771 3 C s
159 15.007491 6 C s 188 -12.481672 7 C s
74 -7.993423 3 C py 219 -6.393891 8 C py
130 -6.343739 5 C s 190 -5.858617 7 C py
101 4.953942 4 C s 352 -4.039568 16 H s
Vector 105 Occ=0.000000D+00 E= 5.454290D-01
MO Center= 5.0D-01, -7.5D-01, 1.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.299673 3 C s 217 -14.004243 8 C s
188 -9.072769 7 C s 219 -7.135850 8 C py
103 -6.445516 4 C py 130 -5.698800 5 C s
101 5.380131 4 C s 274 4.152512 10 S s
160 -4.114781 6 C px 332 3.446565 14 H s
Vector 106 Occ=0.000000D+00 E= 5.518371D-01
MO Center= 1.5D+00, -1.4D+00, 9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.834911 3 C s 217 -18.693144 8 C s
159 15.918571 6 C s 74 -11.529633 3 C py
188 -9.279117 7 C s 274 -7.202291 10 S s
14 5.462728 1 C s 101 5.094591 4 C s
131 5.008575 5 C px 219 -4.426322 8 C py
Vector 107 Occ=0.000000D+00 E= 5.731599D-01
MO Center= -1.7D+00, 1.3D+00, -8.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.695742 5 C s 75 4.295113 3 C pz
159 3.549882 6 C s 220 -3.475752 8 C pz
191 2.387031 7 C pz 14 2.361499 1 C s
74 -2.372162 3 C py 15 1.892092 1 C px
104 -1.890526 4 C pz 72 -1.819491 3 C s
Vector 108 Occ=0.000000D+00 E= 5.780690D-01
MO Center= 6.9D-01, -6.3D-01, 6.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.468230 6 C s 217 -18.584463 8 C s
74 -10.683377 3 C py 72 9.682711 3 C s
188 -8.200467 7 C s 14 5.818799 1 C s
102 -5.478604 4 C px 73 4.897852 3 C px
155 -4.539284 6 C s 132 4.482644 5 C py
Vector 109 Occ=0.000000D+00 E= 5.818281D-01
MO Center= 2.9D-01, -4.1D-01, 1.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.259144 6 C s 217 -11.323532 8 C s
184 -6.604716 7 C s 72 6.216956 3 C s
188 -5.320086 7 C s 102 -4.891151 4 C px
74 -4.859841 3 C py 126 4.788865 5 C s
160 -4.543126 6 C px 132 4.169312 5 C py
Vector 110 Occ=0.000000D+00 E= 5.873882D-01
MO Center= 2.7D-01, -4.8D-01, 1.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.364367 6 C s 217 -12.364903 8 C s
132 11.732092 5 C py 102 -11.178876 4 C px
74 -10.605509 3 C py 101 -9.090131 4 C s
104 -7.243555 4 C pz 130 6.448098 5 C s
184 5.346957 7 C s 14 4.981844 1 C s
Vector 111 Occ=0.000000D+00 E= 5.999852D-01
MO Center= 8.6D-02, 1.4D-01, 6.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.218354 6 C s 72 -19.200195 3 C s
101 -14.243046 4 C s 132 13.716821 5 C py
102 -11.052455 4 C px 160 10.437017 6 C px
130 10.307366 5 C s 274 -8.489534 10 S s
126 7.508953 5 C s 104 -7.398193 4 C pz
Vector 112 Occ=0.000000D+00 E= 6.010175D-01
MO Center= 1.2D-01, 3.4D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.151122 3 C s 274 11.675773 10 S s
217 -10.576564 8 C s 160 -10.232116 6 C px
188 -7.906359 7 C s 101 7.348196 4 C s
162 -6.081122 6 C pz 130 -6.013670 5 C s
161 5.130173 6 C py 102 5.055873 4 C px
Vector 113 Occ=0.000000D+00 E= 6.164437D-01
MO Center= 3.9D-01, -2.2D-02, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.281346 10 S s 161 9.485101 6 C py
72 -8.492328 3 C s 97 -8.120512 4 C s
160 -8.141510 6 C px 213 -7.269103 8 C s
159 -6.625096 6 C s 43 6.457443 2 O s
14 6.204095 1 C s 68 -4.801738 3 C s
Vector 114 Occ=0.000000D+00 E= 6.460632D-01
MO Center= -1.3D+00, 1.3D+00, -7.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -12.699477 8 C s 72 12.239876 3 C s
188 -7.714674 7 C s 97 6.852223 4 C s
130 -6.271635 5 C s 68 -6.156372 3 C s
219 -5.384734 8 C py 213 -5.334045 8 C s
103 -4.649774 4 C py 126 -4.609039 5 C s
Vector 115 Occ=0.000000D+00 E= 6.617785D-01
MO Center= 8.4D-01, -2.5D-01, 5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 16.094715 10 S s 160 -14.021751 6 C px
161 13.201829 6 C py 217 -11.491668 8 C s
162 -8.173793 6 C pz 73 -7.631284 3 C px
184 -7.322600 7 C s 126 -6.888129 5 C s
97 6.845352 4 C s 72 6.715801 3 C s
Vector 116 Occ=0.000000D+00 E= 6.727985D-01
MO Center= 2.1D-01, 8.8D-01, 2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.128462 8 C s 72 -3.661161 3 C s
14 -2.996763 1 C s 184 2.838699 7 C s
188 2.403436 7 C s 162 2.170692 6 C pz
219 1.920207 8 C py 97 1.747861 4 C s
274 -1.733054 10 S s 73 -1.691618 3 C px
Vector 117 Occ=0.000000D+00 E= 6.769275D-01
MO Center= -1.9D+00, 1.3D+00, -7.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.251211 6 C s 72 7.433425 3 C s
217 -7.078141 8 C s 74 -4.992017 3 C py
274 -5.004337 10 S s 10 4.475109 1 C s
126 3.260022 5 C s 188 -3.235489 7 C s
11 -2.167067 1 C px 14 -2.149346 1 C s
Vector 118 Occ=0.000000D+00 E= 6.846363D-01
MO Center= -1.5D+00, 9.2D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.642006 6 C s 155 5.698639 6 C s
10 4.965333 1 C s 74 -4.465488 3 C py
101 -4.318326 4 C s 72 -3.923001 3 C s
132 3.809122 5 C py 102 -3.702484 4 C px
73 3.524520 3 C px 43 3.367883 2 O s
Vector 119 Occ=0.000000D+00 E= 6.884451D-01
MO Center= 4.2D-01, 1.3D-03, 3.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.745562 6 C s 274 8.006183 10 S s
126 -5.898865 5 C s 72 -5.486821 3 C s
184 -4.693960 7 C s 160 -4.503621 6 C px
161 4.483255 6 C py 132 4.050393 5 C py
101 -3.942852 4 C s 102 -3.318687 4 C px
Vector 120 Occ=0.000000D+00 E= 6.886795D-01
MO Center= -1.1D-01, -7.8D-02, 2.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.549571 6 C s 72 7.074098 3 C s
68 6.254004 3 C s 97 -5.861232 4 C s
126 5.521755 5 C s 217 -4.471261 8 C s
132 -3.412300 5 C py 14 -3.116996 1 C s
101 2.693440 4 C s 160 -2.662301 6 C px
Vector 121 Occ=0.000000D+00 E= 7.060488D-01
MO Center= -1.4D+00, 1.2D+00, -1.4D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -24.464646 8 C s 72 23.257324 3 C s
159 14.427144 6 C s 188 -13.281646 7 C s
10 12.089651 1 C s 74 -7.290543 3 C py
219 -7.261096 8 C py 68 -6.956367 3 C s
160 -6.619443 6 C px 130 -5.765047 5 C s
Vector 122 Occ=0.000000D+00 E= 7.092530D-01
MO Center= -2.2D+00, 1.3D+00, -7.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.258788 8 C s 72 16.993614 3 C s
10 9.974111 1 C s 159 9.519700 6 C s
188 -9.493422 7 C s 14 5.767698 1 C s
219 -5.653115 8 C py 74 -5.512854 3 C py
130 -5.320688 5 C s 311 -4.497603 12 H s
Vector 123 Occ=0.000000D+00 E= 7.171793D-01
MO Center= -5.0D-01, 2.9D-01, -2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.661098 3 C s 217 -12.044217 8 C s
130 -7.881659 5 C s 188 -7.557829 7 C s
126 6.918572 5 C s 101 6.536035 4 C s
219 -6.275805 8 C py 97 -6.161456 4 C s
68 -4.787368 3 C s 161 -4.514776 6 C py
Vector 124 Occ=0.000000D+00 E= 7.282114D-01
MO Center= -3.0D-01, -3.3D-01, -3.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.522776 8 C s 72 16.903696 3 C s
159 12.084539 6 C s 188 -8.769241 7 C s
74 -7.272991 3 C py 126 5.423078 5 C s
219 -5.141180 8 C py 10 -4.278190 1 C s
160 -3.736943 6 C px 130 -3.709605 5 C s
Vector 125 Occ=0.000000D+00 E= 7.326224D-01
MO Center= -5.4D-01, 7.4D-01, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.585423 8 C s 184 -3.911511 7 C s
128 3.794413 5 C py 132 -3.680222 5 C py
159 -3.680516 6 C s 131 3.360362 5 C px
72 3.125142 3 C s 101 3.103746 4 C s
12 -3.074220 1 C py 97 -3.065099 4 C s
Vector 126 Occ=0.000000D+00 E= 7.421892D-01
MO Center= 5.0D-01, 2.2D-01, 2.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -4.721156 10 S s 10 4.529564 1 C s
14 4.415175 1 C s 217 3.123623 8 C s
161 -2.982020 6 C py 162 2.396540 6 C pz
160 2.270227 6 C px 133 -1.902734 5 C pz
104 1.743311 4 C pz 188 1.692683 7 C s
Vector 127 Occ=0.000000D+00 E= 7.458633D-01
MO Center= -5.9D-01, 9.8D-01, -4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.288725 6 C s 217 -18.708834 8 C s
161 11.903661 6 C py 102 -11.780482 4 C px
101 -11.066704 4 C s 74 -10.899985 3 C py
103 10.349505 4 C py 274 9.918031 10 S s
132 9.697002 5 C py 14 -9.464397 1 C s
Vector 128 Occ=0.000000D+00 E= 7.508951D-01
MO Center= -6.0D-02, 2.8D-01, -8.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.333045 6 C s 101 -17.099952 4 C s
132 17.048942 5 C py 72 -16.267638 3 C s
102 -16.079350 4 C px 74 -11.821517 3 C py
130 11.745699 5 C s 104 -10.709767 4 C pz
68 -9.749687 3 C s 14 8.765797 1 C s
Vector 129 Occ=0.000000D+00 E= 7.748748D-01
MO Center= -3.0D-01, 1.6D+00, -8.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.391016 8 C s 159 -14.816065 6 C s
14 -14.449530 1 C s 74 14.283351 3 C py
10 -10.821128 1 C s 103 -10.449767 4 C py
72 -7.956937 3 C s 188 7.898231 7 C s
160 7.103640 6 C px 68 6.672497 3 C s
Vector 130 Occ=0.000000D+00 E= 7.768645D-01
MO Center= -3.3D-02, -9.2D-02, -5.5D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.160383 3 C s 217 -14.181562 8 C s
188 -8.136500 7 C s 160 -7.311263 6 C px
14 -6.987123 1 C s 274 6.025190 10 S s
159 5.912309 6 C s 73 -5.263719 3 C px
126 -5.177904 5 C s 162 -4.967466 6 C pz
Vector 131 Occ=0.000000D+00 E= 7.872971D-01
MO Center= -3.4D-01, 2.7D-01, -2.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.145769 5 C s 155 -8.646015 6 C s
217 -8.344490 8 C s 274 7.557992 10 S s
72 6.808409 3 C s 160 -6.726282 6 C px
188 -5.363836 7 C s 103 5.209505 4 C py
161 4.323775 6 C py 162 -4.044955 6 C pz
Vector 132 Occ=0.000000D+00 E= 8.016097D-01
MO Center= 6.7D-01, -7.9D-02, 5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.671136 3 C s 217 -20.188290 8 C s
188 -12.728137 7 C s 131 11.492265 5 C px
219 -9.779949 8 C py 160 -8.325590 6 C px
159 7.965091 6 C s 133 7.396647 5 C pz
342 -6.778442 15 H s 190 6.547019 7 C py
Vector 133 Occ=0.000000D+00 E= 8.050797D-01
MO Center= -6.8D-01, 1.9D-01, -4.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.334462 8 C s 159 -19.106599 6 C s
72 -13.694471 3 C s 213 12.241045 8 C s
74 11.985614 3 C py 188 11.988053 7 C s
14 -11.297419 1 C s 10 -9.361069 1 C s
184 -8.974914 7 C s 274 -8.241651 10 S s
Vector 134 Occ=0.000000D+00 E= 8.106958D-01
MO Center= 4.7D-01, 1.0D-01, 2.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 12.938806 10 S s 161 11.640098 6 C py
213 8.889926 8 C s 160 -8.740331 6 C px
97 8.270109 4 C s 155 -6.789568 6 C s
68 -6.582580 3 C s 103 6.165195 4 C py
73 -5.673404 3 C px 14 -5.431613 1 C s
Vector 135 Occ=0.000000D+00 E= 8.207803D-01
MO Center= -4.8D-02, 2.8D-01, 2.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.755027 4 C s 68 -7.466588 3 C s
155 -6.402454 6 C s 213 6.099048 8 C s
274 4.589693 10 S s 190 3.902661 7 C py
73 -3.843314 3 C px 128 -3.801976 5 C py
72 -3.615640 3 C s 101 -3.513154 4 C s
Vector 136 Occ=0.000000D+00 E= 8.236737D-01
MO Center= 1.5D-01, 6.2D-02, -3.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.585709 4 C s 126 6.204123 5 C s
68 -6.157254 3 C s 190 5.168688 7 C py
213 3.939338 8 C s 267 -3.651598 10 S s
157 -3.379391 6 C py 155 -3.085398 6 C s
217 3.085266 8 C s 351 2.897431 16 H s
Vector 137 Occ=0.000000D+00 E= 8.375873D-01
MO Center= 1.6D-01, -7.9D-02, 7.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.268706 8 C s 274 9.332181 10 S s
161 8.234164 6 C py 72 -7.607479 3 C s
101 -7.533430 4 C s 126 -7.100194 5 C s
160 -5.107023 6 C px 159 5.037961 6 C s
130 4.969830 5 C s 102 -4.007895 4 C px
Vector 138 Occ=0.000000D+00 E= 8.399350D-01
MO Center= 6.9D-01, -6.6D-02, 4.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 10.073256 10 S s 161 8.564546 6 C py
213 7.106881 8 C s 159 7.022849 6 C s
217 -6.976814 8 C s 101 -5.364775 4 C s
160 -5.204865 6 C px 162 -4.955579 6 C pz
103 3.824744 4 C py 190 -3.665690 7 C py
Vector 139 Occ=0.000000D+00 E= 8.517548D-01
MO Center= 1.9D-01, 2.8D-01, 3.6D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.579380 3 C s 217 -25.032831 8 C s
188 -14.043384 7 C s 159 13.893053 6 C s
274 12.170817 10 S s 160 -11.999610 6 C px
68 11.611461 3 C s 74 -10.692221 3 C py
155 8.787134 6 C s 161 8.703518 6 C py
Vector 140 Occ=0.000000D+00 E= 8.696853D-01
MO Center= 1.2D+00, -1.2D+00, 7.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.165500 3 C s 184 10.899897 7 C s
217 -10.332750 8 C s 155 -9.199656 6 C s
159 8.352287 6 C s 274 -7.616574 10 S s
213 -6.464926 8 C s 126 5.823327 5 C s
74 -5.382089 3 C py 188 -4.651976 7 C s
Vector 141 Occ=0.000000D+00 E= 8.732371D-01
MO Center= 2.2D-01, -6.2D-01, 2.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.699798 6 C s 213 5.487855 8 C s
101 -5.032356 4 C s 217 -5.019013 8 C s
102 -4.745698 4 C px 10 -4.630292 1 C s
97 -4.528497 4 C s 267 -4.310720 10 S s
74 -4.106309 3 C py 132 3.920776 5 C py
Vector 142 Occ=0.000000D+00 E= 8.871134D-01
MO Center= -7.0D-02, 5.2D-01, -1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.225370 6 C s 217 -4.265346 8 C s
74 -4.025379 3 C py 10 -3.370891 1 C s
103 2.679496 4 C py 43 2.361376 2 O s
102 -2.211265 4 C px 97 1.858624 4 C s
161 1.663569 6 C py 101 -1.592621 4 C s
Vector 143 Occ=0.000000D+00 E= 9.069826D-01
MO Center= -1.3D+00, 1.5D+00, -7.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -18.377599 6 C s 10 17.996764 1 C s
43 -10.854999 2 O s 102 10.069561 4 C px
74 9.278742 3 C py 132 -8.561694 5 C py
101 8.473794 4 C s 72 6.695592 3 C s
130 -6.716482 5 C s 104 6.609012 4 C pz
Vector 144 Occ=0.000000D+00 E= 9.092553D-01
MO Center= 1.6D-01, 4.2D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.924366 3 C s 155 -9.059387 6 C s
102 4.592794 4 C px 97 -4.442109 4 C s
159 -4.404562 6 C s 132 -4.349463 5 C py
215 -4.073949 8 C py 128 -3.761520 5 C py
10 3.558335 1 C s 131 -3.564184 5 C px
Vector 145 Occ=0.000000D+00 E= 9.383925D-01
MO Center= 6.3D-01, -4.4D-01, 5.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.598847 8 C s 72 6.548504 3 C s
68 6.309997 3 C s 10 5.885732 1 C s
217 -5.243394 8 C s 43 -5.024140 2 O s
98 4.688534 4 C px 128 -4.088911 5 C py
70 3.403723 3 C py 215 3.381631 8 C py
Vector 146 Occ=0.000000D+00 E= 9.422693D-01
MO Center= 4.0D-01, -2.1D-01, 4.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.650130 6 C s 217 -7.391449 8 C s
68 5.175110 3 C s 213 -4.426144 8 C s
98 4.284837 4 C px 10 4.222140 1 C s
72 3.984650 3 C s 126 -3.876216 5 C s
184 3.618026 7 C s 188 -3.270551 7 C s
Vector 147 Occ=0.000000D+00 E= 9.526991D-01
MO Center= 4.9D-01, 8.9D-02, 4.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.851064 8 C s 126 -9.638477 5 C s
184 -9.213567 7 C s 97 8.751171 4 C s
72 -6.365272 3 C s 155 6.237248 6 C s
68 -5.201669 3 C s 10 4.706969 1 C s
217 4.614612 8 C s 130 4.029823 5 C s
Vector 148 Occ=0.000000D+00 E= 9.737756D-01
MO Center= 5.4D-01, -1.2D+00, 8.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.172482 6 C s 217 -14.112205 8 C s
72 9.803611 3 C s 188 -6.600100 7 C s
74 -5.769606 3 C py 68 5.303404 3 C s
43 -4.716741 2 O s 155 -4.646952 6 C s
10 4.405751 1 C s 185 3.315862 7 C px
Vector 149 Occ=0.000000D+00 E= 9.858290D-01
MO Center= 2.6D-01, -4.9D-01, 3.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.177758 8 C s 159 -4.174075 6 C s
213 4.004328 8 C s 72 -3.974527 3 C s
188 3.391508 7 C s 246 -3.223462 9 O s
184 -2.985386 7 C s 155 2.967894 6 C s
74 2.300170 3 C py 216 -2.239390 8 C pz
Vector 150 Occ=0.000000D+00 E= 9.942056D-01
MO Center= -2.5D-01, -7.5D-02, -9.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.408770 3 C s 213 6.896058 8 C s
184 -5.561965 7 C s 217 -3.924528 8 C s
215 -3.665126 8 C py 68 3.267325 3 C s
159 3.239721 6 C s 155 3.174953 6 C s
214 2.803930 8 C px 10 2.603227 1 C s
Vector 151 Occ=0.000000D+00 E= 1.007699D+00
MO Center= -1.9D+00, 1.2D+00, -1.1D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.426759 3 C s 217 -3.635042 8 C s
213 3.594096 8 C s 10 3.563672 1 C s
101 3.559604 4 C s 68 2.935702 3 C s
43 -2.589939 2 O s 188 -2.253265 7 C s
274 -2.260226 10 S s 130 -2.071265 5 C s
Vector 152 Occ=0.000000D+00 E= 1.021865D+00
MO Center= -1.2D-01, 1.4D-01, -1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.212556 3 C s 68 13.701271 3 C s
159 13.333785 6 C s 217 -12.088665 8 C s
97 -7.864163 4 C s 43 -6.676781 2 O s
10 6.397195 1 C s 213 6.294072 8 C s
188 -6.153117 7 C s 74 -5.346894 3 C py
Vector 153 Occ=0.000000D+00 E= 1.029252D+00
MO Center= -1.8D-01, 1.9D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.635722 3 C s 217 -9.376776 8 C s
10 7.695191 1 C s 101 6.690842 4 C s
188 -6.009852 7 C s 43 -5.429659 2 O s
184 -5.374557 7 C s 130 -4.338202 5 C s
160 -3.937372 6 C px 132 -3.864087 5 C py
Vector 154 Occ=0.000000D+00 E= 1.045290D+00
MO Center= 1.9D-02, 3.5D-01, 3.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -7.989701 3 C py 68 -7.883984 3 C s
97 7.853445 4 C s 43 7.430615 2 O s
155 6.186434 6 C s 213 -6.036993 8 C s
159 -5.929771 6 C s 184 -4.138865 7 C s
98 -4.099779 4 C px 161 -3.959330 6 C py
Vector 155 Occ=0.000000D+00 E= 1.068807D+00
MO Center= 5.7D-01, -1.9D-01, 4.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.546321 3 C s 184 -15.531949 7 C s
217 -14.266689 8 C s 126 11.579250 5 C s
159 10.377226 6 C s 156 -8.491630 6 C px
188 -8.276287 7 C s 157 -7.448513 6 C py
68 7.124294 3 C s 128 -6.302183 5 C py
Vector 156 Occ=0.000000D+00 E= 1.085508D+00
MO Center= -1.4D-01, 4.3D-01, -2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.446119 3 C s 217 -12.721925 8 C s
70 -9.013726 3 C py 97 8.704785 4 C s
188 -8.478033 7 C s 215 -7.962192 8 C py
101 7.817948 4 C s 130 -7.449957 5 C s
213 -7.204405 8 C s 69 -6.196038 3 C px
Vector 157 Occ=0.000000D+00 E= 1.089676D+00
MO Center= -3.2D-01, 3.2D-01, -2.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.039516 3 C s 217 -15.882283 8 C s
101 12.347695 4 C s 130 -11.292928 5 C s
188 -11.323055 7 C s 97 9.474557 4 C s
126 -9.262968 5 C s 132 -8.173247 5 C py
69 -7.975194 3 C px 43 -7.818855 2 O s
Vector 158 Occ=0.000000D+00 E= 1.106490D+00
MO Center= 1.4D-01, -4.4D-02, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.560259 4 C s 215 -6.154113 8 C py
186 5.810375 7 C py 214 -4.854054 8 C px
246 -4.847608 9 O s 10 -4.186716 1 C s
99 -4.028132 4 C py 127 3.843684 5 C px
126 -3.749384 5 C s 98 -3.526362 4 C px
Vector 159 Occ=0.000000D+00 E= 1.140236D+00
MO Center= -7.4D-01, 1.9D-01, -3.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 9.931568 8 C py 213 9.683000 8 C s
70 9.535212 3 C py 97 -7.050899 4 C s
185 -5.928305 7 C px 10 5.191740 1 C s
43 -5.113958 2 O s 157 -4.858039 6 C py
69 4.508055 3 C px 68 -3.931772 3 C s
Vector 160 Occ=0.000000D+00 E= 1.152917D+00
MO Center= -8.6D-01, 7.4D-01, -4.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.861585 3 C s 217 -4.083422 8 C s
214 3.256097 8 C px 246 2.551373 9 O s
188 -2.257017 7 C s 71 -2.120056 3 C pz
68 -2.085306 3 C s 97 1.959785 4 C s
69 -1.806928 3 C px 98 -1.761954 4 C px
Vector 161 Occ=0.000000D+00 E= 1.163672D+00
MO Center= 3.5D-01, 4.4D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.147268 5 C s 274 5.007464 10 S s
217 -4.110839 8 C s 184 -3.663046 7 C s
160 -3.542338 6 C px 97 -3.166636 4 C s
161 3.002221 6 C py 155 -2.776697 6 C s
157 -2.730175 6 C py 99 2.482534 4 C py
Vector 162 Occ=0.000000D+00 E= 1.171902D+00
MO Center= -1.2D+00, 8.4D-01, -6.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.340141 7 C s 214 -7.838312 8 C px
68 7.504884 3 C s 97 -6.926984 4 C s
217 5.775792 8 C s 72 -5.648509 3 C s
246 -5.458464 9 O s 216 -5.357952 8 C pz
70 -5.172547 3 C py 213 -4.951214 8 C s
Vector 163 Occ=0.000000D+00 E= 1.182336D+00
MO Center= -4.3D-01, 1.2D+00, -1.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.640829 5 C s 97 -4.088819 4 C s
99 4.072883 4 C py 184 -3.843076 7 C s
274 3.558552 10 S s 217 -2.854695 8 C s
161 2.468364 6 C py 159 2.431410 6 C s
160 -2.239492 6 C px 10 -2.174204 1 C s
Vector 164 Occ=0.000000D+00 E= 1.190399D+00
MO Center= -5.0D-01, 7.6D-01, -1.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.860792 3 C s 97 -10.443780 4 C s
155 -8.857264 6 C s 126 6.529172 5 C s
99 6.232355 4 C py 213 -6.206514 8 C s
274 4.700331 10 S s 184 4.259691 7 C s
70 -4.181735 3 C py 161 4.003804 6 C py
Vector 165 Occ=0.000000D+00 E= 1.221663D+00
MO Center= -7.6D-01, 6.0D-01, -4.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.669326 3 C s 43 -2.748534 2 O s
97 -2.396683 4 C s 10 2.261057 1 C s
159 -2.117534 6 C s 217 1.917554 8 C s
213 -1.629126 8 C s 126 1.547307 5 C s
74 1.532749 3 C py 216 -1.417031 8 C pz
Vector 166 Occ=0.000000D+00 E= 1.236065D+00
MO Center= -1.4D+00, 1.4D+00, -7.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.348083 8 C s 68 6.578575 3 C s
159 -5.767305 6 C s 43 -5.230680 2 O s
74 5.179496 3 C py 188 4.756811 7 C s
72 -4.580306 3 C s 126 -4.311759 5 C s
160 3.883196 6 C px 157 3.651570 6 C py
Vector 167 Occ=0.000000D+00 E= 1.241431D+00
MO Center= -1.1D+00, 9.1D-01, -6.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.435047 8 C s 159 -3.279899 6 C s
68 3.159793 3 C s 184 2.758641 7 C s
72 -2.500257 3 C s 188 2.495853 7 C s
160 2.382588 6 C px 274 -2.323874 10 S s
126 2.186390 5 C s 161 -1.942742 6 C py
Vector 168 Occ=0.000000D+00 E= 1.259815D+00
MO Center= -2.1D-01, 7.6D-01, -6.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.793962 3 C s 97 -16.659421 4 C s
213 -15.030954 8 C s 155 -14.768100 6 C s
184 13.750409 7 C s 126 11.477478 5 C s
127 -7.270292 5 C px 156 6.951646 6 C px
186 6.176810 7 C py 99 5.942627 4 C py
Vector 169 Occ=0.000000D+00 E= 1.267466D+00
MO Center= -8.8D-01, 1.0D+00, -5.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.859655 5 C s 159 -11.599124 6 C s
184 11.431988 7 C s 155 -10.103063 6 C s
68 9.815537 3 C s 97 -9.070077 4 C s
217 8.544654 8 C s 157 -6.835214 6 C py
186 6.693346 7 C py 102 5.758980 4 C px
Vector 170 Occ=0.000000D+00 E= 1.282095D+00
MO Center= -1.9D+00, 9.6D-01, -1.1D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -7.310275 8 C s 184 7.160519 7 C s
72 6.301359 3 C s 246 3.321720 9 O s
155 -3.106196 6 C s 274 -3.017375 10 S s
161 -2.955620 6 C py 186 2.964808 7 C py
69 -2.826769 3 C px 101 2.798428 4 C s
Vector 171 Occ=0.000000D+00 E= 1.304413D+00
MO Center= -4.8D-01, -9.3D-02, -2.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 20.792307 7 C s 126 18.015491 5 C s
155 -15.787534 6 C s 97 -14.047983 4 C s
68 9.107513 3 C s 213 -8.979779 8 C s
186 7.682000 7 C py 99 7.083578 4 C py
39 6.741203 2 O s 214 -6.765366 8 C px
Vector 172 Occ=0.000000D+00 E= 1.308024D+00
MO Center= -6.6D-01, 2.2D-01, -2.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 32.467806 8 C s 155 28.227636 6 C s
97 26.142007 4 C s 126 -26.233863 5 C s
184 -25.111603 7 C s 68 -24.680381 3 C s
186 -12.278253 7 C py 70 11.434717 3 C py
99 -11.142877 4 C py 214 10.614278 8 C px
Vector 173 Occ=0.000000D+00 E= 1.321296D+00
MO Center= -5.1D-01, 4.5D-01, -4.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.263082 8 C s 126 5.830280 5 C s
68 3.287481 3 C s 214 -2.788657 8 C px
155 -2.604847 6 C s 128 -2.496010 5 C py
246 -2.433550 9 O s 157 -2.395178 6 C py
187 -2.015560 7 C pz 10 1.995766 1 C s
Vector 174 Occ=0.000000D+00 E= 1.331802D+00
MO Center= -3.3D-03, 1.3D-01, 3.8D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.738198 4 C s 184 -16.205734 7 C s
155 9.962215 6 C s 213 6.954422 8 C s
99 -6.100167 4 C py 156 -5.438128 6 C px
68 -5.382368 3 C s 186 -4.999242 7 C py
159 4.354230 6 C s 126 -4.186566 5 C s
Vector 175 Occ=0.000000D+00 E= 1.354273D+00
MO Center= -1.0D+00, 2.4D-01, -5.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -16.702946 5 C s 72 15.326293 3 C s
217 -12.814318 8 C s 213 10.980895 8 C s
155 10.756323 6 C s 97 8.355681 4 C s
188 -8.235055 7 C s 99 -6.120282 4 C py
127 6.072308 5 C px 68 -5.909450 3 C s
Vector 176 Occ=0.000000D+00 E= 1.369076D+00
MO Center= -6.6D-01, 5.1D-01, -4.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.849126 6 C s 213 2.572876 8 C s
184 -2.497571 7 C s 155 1.761121 6 C s
10 -1.725938 1 C s 98 1.687543 4 C px
101 -1.619747 4 C s 156 -1.600371 6 C px
68 -1.582001 3 C s 102 -1.468983 4 C px
Vector 177 Occ=0.000000D+00 E= 1.373358D+00
MO Center= -1.3D+00, 2.2D-01, -9.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.754116 5 C s 217 4.788953 8 C s
72 -4.623544 3 C s 213 -4.549942 8 C s
159 -4.289800 6 C s 155 -4.077845 6 C s
218 2.624311 8 C px 98 -2.583883 4 C px
188 2.464504 7 C s 127 -2.371760 5 C px
Vector 178 Occ=0.000000D+00 E= 1.379389D+00
MO Center= -1.7D-01, -1.6D-02, -1.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.112159 4 C s 126 -9.741430 5 C s
184 -7.756708 7 C s 213 7.616822 8 C s
155 -5.214370 6 C s 10 -4.957172 1 C s
214 4.729113 8 C px 99 -4.030686 4 C py
242 3.904631 9 O s 127 3.372886 5 C px
Vector 179 Occ=0.000000D+00 E= 1.381923D+00
MO Center= -3.8D-01, 4.2D-02, -2.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.791144 6 C s 97 -7.798431 4 C s
185 -6.847886 7 C px 184 6.360654 7 C s
10 -5.654088 1 C s 215 5.506151 8 C py
43 5.153771 2 O s 68 -5.163583 3 C s
69 4.448204 3 C px 159 4.408960 6 C s
Vector 180 Occ=0.000000D+00 E= 1.404734D+00
MO Center= -4.9D-01, 4.7D-01, -2.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.161774 1 C s 72 6.936983 3 C s
242 -4.352185 9 O s 217 -3.607602 8 C s
130 -3.264726 5 C s 215 -3.061914 8 C py
101 3.040700 4 C s 43 -3.017247 2 O s
185 2.809480 7 C px 188 -2.665289 7 C s
Vector 181 Occ=0.000000D+00 E= 1.413712D+00
MO Center= -4.2D-01, 4.6D-01, -1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.757612 4 C s 10 -6.641593 1 C s
14 -6.048413 1 C s 72 5.497468 3 C s
98 -5.114918 4 C px 242 5.048297 9 O s
126 4.805969 5 C s 215 4.767319 8 C py
68 -4.273207 3 C s 159 -4.164684 6 C s
Vector 182 Occ=0.000000D+00 E= 1.423822D+00
MO Center= -4.8D-01, 5.0D-01, -1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.274368 3 C s 155 -13.031318 6 C s
159 9.500310 6 C s 217 -8.355383 8 C s
97 -7.336630 4 C s 184 7.361324 7 C s
69 6.740243 3 C px 72 6.520627 3 C s
98 4.694029 4 C px 14 -4.509774 1 C s
Vector 183 Occ=0.000000D+00 E= 1.448044D+00
MO Center= -6.9D-01, 7.2D-01, -3.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.098748 3 C s 213 -9.364795 8 C s
184 7.905562 7 C s 217 6.130265 8 C s
155 -5.101156 6 C s 274 -4.310009 10 S s
72 -3.939357 3 C s 188 3.926852 7 C s
186 3.813273 7 C py 214 -3.732258 8 C px
Vector 184 Occ=0.000000D+00 E= 1.460508D+00
MO Center= -4.9D-01, 2.9D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.154400 3 C s 98 6.128902 4 C px
10 5.294508 1 C s 128 -4.962610 5 C py
39 -4.410970 2 O s 126 -4.023024 5 C s
100 3.981536 4 C pz 14 3.615824 1 C s
43 -3.326016 2 O s 155 -3.302862 6 C s
Vector 185 Occ=0.000000D+00 E= 1.465019D+00
MO Center= 5.5D-01, -5.5D-01, 6.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.762084 5 C s 184 8.782394 7 C s
155 -6.786370 6 C s 274 -5.228485 10 S s
72 4.773708 3 C s 98 -3.874051 4 C px
161 -3.554775 6 C py 101 3.381081 4 C s
186 3.232193 7 C py 127 -3.025430 5 C px
Vector 186 Occ=0.000000D+00 E= 1.473722D+00
MO Center= 4.1D-01, 4.6D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.266078 6 C s 184 -9.239368 7 C s
217 8.959260 8 C s 72 -8.631889 3 C s
97 7.256275 4 C s 213 -6.905495 8 C s
10 -6.829653 1 C s 159 -5.983990 6 C s
98 -5.860328 4 C px 128 5.094917 5 C py
Vector 187 Occ=0.000000D+00 E= 1.481198D+00
MO Center= -9.0D-01, 8.4D-01, -4.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.488756 3 C s 126 19.422028 5 C s
97 -15.281583 4 C s 155 -14.132236 6 C s
184 12.697481 7 C s 213 -10.803193 8 C s
214 -9.574450 8 C px 242 -9.523892 9 O s
70 -8.705514 3 C py 215 -8.170638 8 C py
Vector 188 Occ=0.000000D+00 E= 1.492709D+00
MO Center= -8.1D-01, 5.4D-01, -5.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.558069 4 C s 217 7.555544 8 C s
72 -6.681833 3 C s 213 -6.414959 8 C s
39 5.786508 2 O s 68 -5.620211 3 C s
70 -5.486997 3 C py 184 5.054889 7 C s
188 4.899683 7 C s 155 -3.690708 6 C s
Vector 189 Occ=0.000000D+00 E= 1.501181D+00
MO Center= -5.3D-01, 3.1D-01, -3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.204661 6 C s 184 -14.775818 7 C s
68 -12.133540 3 C s 126 -11.010350 5 C s
213 8.848002 8 C s 70 8.795367 3 C py
214 7.661699 8 C px 186 -6.410175 7 C py
242 5.633441 9 O s 216 5.397058 8 C pz
Vector 190 Occ=0.000000D+00 E= 1.510339D+00
MO Center= 5.7D-01, -3.9D-01, 3.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.467694 7 C s 68 9.197600 3 C s
155 -9.233618 6 C s 126 6.421490 5 C s
97 -6.018660 4 C s 274 5.823152 10 S s
156 4.841254 6 C px 185 4.013928 7 C px
72 -3.644110 3 C s 161 3.401650 6 C py
Vector 191 Occ=0.000000D+00 E= 1.518821D+00
MO Center= -1.8D-01, 1.7D-01, 7.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.852925 4 C s 126 -7.401707 5 C s
213 -7.117400 8 C s 72 -6.327243 3 C s
155 4.969895 6 C s 217 4.740602 8 C s
99 -4.071708 4 C py 127 3.961736 5 C px
185 -3.427820 7 C px 128 -3.057738 5 C py
Vector 192 Occ=0.000000D+00 E= 1.531356D+00
MO Center= -3.3D-01, 1.1D+00, -1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.287395 7 C s 155 -10.719797 6 C s
72 -9.792993 3 C s 97 7.969925 4 C s
101 -7.119550 4 C s 132 6.324197 5 C py
130 5.587112 5 C s 14 -5.488975 1 C s
213 -5.150049 8 C s 159 4.972142 6 C s
Vector 193 Occ=0.000000D+00 E= 1.533828D+00
MO Center= -3.0D-02, 5.4D-01, -7.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.288068 4 C s 213 -11.573975 8 C s
126 -8.521120 5 C s 155 6.474388 6 C s
99 -6.005379 4 C py 127 5.837477 5 C px
128 -4.910943 5 C py 39 -3.887998 2 O s
156 -3.860226 6 C px 129 3.503249 5 C pz
Vector 194 Occ=0.000000D+00 E= 1.558377D+00
MO Center= 2.4D-01, 6.5D-01, 1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -16.780208 6 C s 126 16.665099 5 C s
217 -13.060470 8 C s 72 11.148335 3 C s
159 10.482435 6 C s 68 -9.206380 3 C s
74 -7.068743 3 C py 188 -6.609779 7 C s
157 -6.387035 6 C py 128 -4.967681 5 C py
Vector 195 Occ=0.000000D+00 E= 1.576074D+00
MO Center= -7.5D-01, 1.7D-01, -3.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.223160 3 C s 97 -15.798826 4 C s
72 -11.226112 3 C s 126 11.223514 5 C s
217 10.763128 8 C s 157 -9.384340 6 C py
214 -8.721063 8 C px 69 8.003487 3 C px
128 -7.431637 5 C py 213 -7.146795 8 C s
Vector 196 Occ=0.000000D+00 E= 1.581567D+00
MO Center= -2.2D+00, 1.4D+00, -1.3D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.503126 3 C s 217 7.228578 8 C s
97 -6.944293 4 C s 159 -6.518873 6 C s
72 -5.032866 3 C s 188 3.742871 7 C s
320 -3.598481 13 H s 126 3.568688 5 C s
74 3.399363 3 C py 157 -3.126721 6 C py
Vector 197 Occ=0.000000D+00 E= 1.599332D+00
MO Center= -1.6D+00, 1.4D+00, -8.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.230320 6 C s 217 -8.807559 8 C s
74 -6.961345 3 C py 126 6.532874 5 C s
97 -6.017017 4 C s 102 -5.742912 4 C px
128 -5.426731 5 C py 98 5.365539 4 C px
101 -5.107802 4 C s 132 5.126811 5 C py
Vector 198 Occ=0.000000D+00 E= 1.605414D+00
MO Center= 7.4D-02, 6.0D-01, 6.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.519656 3 C s 126 -8.618358 5 C s
217 6.466769 8 C s 159 -5.556398 6 C s
14 -5.246357 1 C s 215 -4.606353 8 C py
184 -4.473945 7 C s 155 4.382392 6 C s
131 -4.052458 5 C px 214 3.954924 8 C px
Vector 199 Occ=0.000000D+00 E= 1.621173D+00
MO Center= -6.4D-01, 9.9D-01, -3.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 15.441607 3 C py 213 11.622953 8 C s
39 -10.803910 2 O s 215 8.885665 8 C py
72 -8.061023 3 C s 217 7.884259 8 C s
98 7.529503 4 C px 128 -6.806396 5 C py
10 6.420797 1 C s 43 -6.422793 2 O s
Vector 200 Occ=0.000000D+00 E= 1.640455D+00
MO Center= -7.2D-01, 5.6D-01, -4.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.728956 1 C s 126 -10.968460 5 C s
155 8.783372 6 C s 242 -7.283426 9 O s
214 -6.491067 8 C px 69 6.116559 3 C px
39 6.017024 2 O s 184 -5.654662 7 C s
216 -4.392476 8 C pz 71 4.277507 3 C pz
Vector 201 Occ=0.000000D+00 E= 1.652092D+00
MO Center= -6.5D-01, 7.2D-01, -3.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.134412 1 C s 184 -12.532001 7 C s
159 -11.220188 6 C s 213 7.572471 8 C s
43 -7.041363 2 O s 217 6.345381 8 C s
242 5.965681 9 O s 214 5.744162 8 C px
101 5.706100 4 C s 103 -5.668020 4 C py
Vector 202 Occ=0.000000D+00 E= 1.665987D+00
MO Center= 4.4D-01, 8.4D-02, 4.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.767631 6 C s 102 -3.708887 4 C px
132 3.310110 5 C py 214 3.207088 8 C px
213 3.111644 8 C s 101 -2.769290 4 C s
186 -2.591458 7 C py 74 -2.500316 3 C py
267 -2.476095 10 S s 162 2.250326 6 C pz
Vector 203 Occ=0.000000D+00 E= 1.684994D+00
MO Center= -6.7D-02, -2.2D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.165740 1 C s 184 12.492781 7 C s
213 -9.815256 8 C s 159 8.654853 6 C s
14 7.068881 1 C s 267 -7.071005 10 S s
68 6.030426 3 C s 74 -4.739875 3 C py
72 -4.636840 3 C s 160 4.541343 6 C px
Vector 204 Occ=0.000000D+00 E= 1.690908D+00
MO Center= 1.2D-02, -5.2D-01, -9.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.711544 8 C s 155 17.580834 6 C s
184 -16.182055 7 C s 68 -10.785676 3 C s
97 8.267818 4 C s 217 7.910598 8 C s
267 -7.409243 10 S s 126 -7.213861 5 C s
159 -6.428541 6 C s 161 -5.699348 6 C py
Vector 205 Occ=0.000000D+00 E= 1.700542D+00
MO Center= -5.2D-01, 3.2D-01, -2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.133341 3 C s 184 7.081928 7 C s
97 -6.893403 4 C s 126 6.697693 5 C s
155 -6.311250 6 C s 213 -4.844741 8 C s
72 4.247784 3 C s 10 4.217349 1 C s
43 -3.483042 2 O s 157 -2.841640 6 C py
Vector 206 Occ=0.000000D+00 E= 1.713751D+00
MO Center= -1.3D-01, 1.2D-01, -9.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.875291 4 C s 213 23.772213 8 C s
184 -15.428349 7 C s 126 -15.325080 5 C s
68 -13.147130 3 C s 155 12.552068 6 C s
10 10.569906 1 C s 274 9.595115 10 S s
161 9.327925 6 C py 214 9.232091 8 C px
Vector 207 Occ=0.000000D+00 E= 1.726778D+00
MO Center= -2.4D-01, 7.9D-01, -1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.043210 7 C s 10 10.403127 1 C s
159 -5.564370 6 C s 68 -5.446978 3 C s
6 -4.880124 1 C s 126 -4.625113 5 C s
155 -4.457987 6 C s 215 4.225467 8 C py
213 -4.036069 8 C s 43 -3.518259 2 O s
Vector 208 Occ=0.000000D+00 E= 1.732980D+00
MO Center= -7.7D-01, 1.0D+00, -4.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 27.688633 3 C s 213 -21.877153 8 C s
97 -21.388222 4 C s 184 19.639629 7 C s
126 18.332491 5 C s 10 15.169642 1 C s
155 -14.717724 6 C s 72 13.130647 3 C s
217 -11.275446 8 C s 69 8.797130 3 C px
Vector 209 Occ=0.000000D+00 E= 1.790502D+00
MO Center= 2.6D-02, 5.0D-03, 2.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.252040 7 C s 217 -12.527505 8 C s
155 -12.124305 6 C s 97 -11.314352 4 C s
72 10.979592 3 C s 126 10.435151 5 C s
213 -9.809274 8 C s 159 9.279253 6 C s
68 9.098953 3 C s 215 6.245886 8 C py
Vector 210 Occ=0.000000D+00 E= 1.799032D+00
MO Center= -1.9D+00, 1.6D+00, -1.1D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.413226 1 C s 6 -11.007207 1 C s
97 -10.496060 4 C s 27 -7.374467 1 C dyy
69 6.726168 3 C px 43 -6.504013 2 O s
29 -6.298442 1 C dzz 68 5.706314 3 C s
24 -5.336642 1 C dxx 98 5.290346 4 C px
Vector 211 Occ=0.000000D+00 E= 1.843968D+00
MO Center= -1.1D+00, 5.8D-01, -6.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.635143 3 C s 213 -15.161067 8 C s
70 -9.349409 3 C py 97 -9.034809 4 C s
72 8.906789 3 C s 155 -8.700381 6 C s
215 -8.681450 8 C py 126 8.260493 5 C s
184 8.040735 7 C s 242 -7.465825 9 O s
Vector 212 Occ=0.000000D+00 E= 1.859487D+00
MO Center= 7.5D-01, -4.3D-01, 4.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.435301 3 C s 126 3.948708 5 C s
213 -3.779861 8 C s 217 -3.705559 8 C s
186 3.486355 7 C py 190 3.243218 7 C py
350 3.020156 16 H s 131 2.894695 5 C px
351 2.827267 16 H s 188 -2.500239 7 C s
Vector 213 Occ=0.000000D+00 E= 1.902190D+00
MO Center= 1.3D+00, -1.2D+00, 7.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.170401 3 C s 217 -9.375185 8 C s
188 -5.411818 7 C s 160 -4.232949 6 C px
213 -3.951204 8 C s 159 3.511051 6 C s
219 -3.244137 8 C py 128 3.219978 5 C py
215 -3.192825 8 C py 74 -3.103849 3 C py
Vector 214 Occ=0.000000D+00 E= 1.941091D+00
MO Center= 5.8D-01, -1.3D+00, 3.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.099529 7 C s 155 -7.055581 6 C s
97 -6.001110 4 C s 68 5.322291 3 C s
213 -5.215914 8 C s 156 4.741652 6 C px
185 4.426162 7 C px 126 3.808970 5 C s
214 -3.730790 8 C px 242 -3.474110 9 O s
Vector 215 Occ=0.000000D+00 E= 1.964256D+00
MO Center= 5.2D-01, -1.0D+00, 2.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 3.318038 10 S s 97 -2.828457 4 C s
217 -2.666083 8 C s 159 2.417985 6 C s
160 -2.264710 6 C px 161 2.164171 6 C py
200 -1.991170 7 C dxz 68 1.770356 3 C s
281 -1.759594 10 S px 188 -1.508300 7 C s
Vector 216 Occ=0.000000D+00 E= 1.983760D+00
MO Center= -1.1D+00, 8.6D-02, -7.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.172677 10 S s 10 -1.777650 1 C s
97 -1.600152 4 C s 14 -1.533235 1 C s
231 -1.522399 8 C dyz 68 1.431878 3 C s
39 1.265235 2 O s 198 -1.251866 7 C dxx
70 -1.195127 3 C py 213 -1.176068 8 C s
Vector 217 Occ=0.000000D+00 E= 2.038050D+00
MO Center= 9.6D-01, -8.2D-01, 6.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.198838 8 C s 184 -6.445188 7 C s
70 5.473146 3 C py 126 5.264799 5 C s
157 -5.118978 6 C py 215 4.617146 8 C py
217 4.441867 8 C s 72 -4.278461 3 C s
185 -4.215656 7 C px 128 -3.910779 5 C py
Vector 218 Occ=0.000000D+00 E= 2.068383D+00
MO Center= 3.6D-01, -1.5D-01, 2.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.807747 6 C s 274 -4.254966 10 S s
155 4.065354 6 C s 184 -3.913972 7 C s
217 -3.889074 8 C s 72 3.771541 3 C s
126 -3.408523 5 C s 157 3.016357 6 C py
340 2.643423 15 H s 97 2.613764 4 C s
Vector 219 Occ=0.000000D+00 E= 2.077160D+00
MO Center= 7.2D-03, 3.8D-02, -7.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.938464 7 C s 159 5.463573 6 C s
155 4.615908 6 C s 274 -3.980723 10 S s
68 -3.870994 3 C s 213 3.783994 8 C s
340 2.723663 15 H s 156 -2.629295 6 C px
186 -2.552117 7 C py 74 -2.403574 3 C py
Vector 220 Occ=0.000000D+00 E= 2.095619D+00
MO Center= 5.6D-01, 1.5D-01, 3.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.264880 6 C dxy 155 6.147133 6 C s
217 -5.332030 8 C s 184 -4.941300 7 C s
72 4.642151 3 C s 126 -3.967397 5 C s
173 3.961452 6 C dyz 159 3.855086 6 C s
141 3.833530 5 C dxy 340 -3.504864 15 H s
Vector 221 Occ=0.000000D+00 E= 2.126502D+00
MO Center= -7.2D-03, 2.4D-02, -2.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.032329 6 C dxy 213 -5.315009 8 C s
340 -4.803082 15 H s 70 -4.634442 3 C py
141 3.760404 5 C dxy 350 -3.615804 16 H s
173 3.597426 6 C dyz 199 3.445548 7 C dxy
217 -3.343014 8 C s 155 3.262777 6 C s
Vector 222 Occ=0.000000D+00 E= 2.139981D+00
MO Center= 7.6D-01, 9.6D-01, 5.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -12.354853 5 C s 97 11.403831 4 C s
68 -7.751846 3 C s 155 6.114263 6 C s
99 -5.490537 4 C py 143 -5.005665 5 C dyy
127 4.645340 5 C px 113 4.499310 4 C dxz
213 4.436121 8 C s 184 -3.948975 7 C s
Vector 223 Occ=0.000000D+00 E= 2.193725D+00
MO Center= -1.5D+00, 1.3D+00, -8.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.864606 4 C s 126 -1.742755 5 C s
26 -1.382794 1 C dxz 217 -1.270139 8 C s
68 -1.135823 3 C s 113 1.135225 4 C dxz
170 1.046763 6 C dxy 24 0.984836 1 C dxx
55 -0.934239 2 O dxz 72 0.934343 3 C s
Vector 224 Occ=0.000000D+00 E= 2.253028D+00
MO Center= -6.4D-01, 3.5D-01, -3.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.007984 3 C s 97 8.990725 4 C s
184 -8.890099 7 C s 217 -8.686506 8 C s
126 -8.094373 5 C s 155 7.486995 6 C s
214 6.029145 8 C px 188 -5.675595 7 C s
70 5.137810 3 C py 43 -5.003182 2 O s
Vector 225 Occ=0.000000D+00 E= 2.299597D+00
MO Center= 1.6D+00, -1.2D+00, 8.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.249769 5 C s 340 -5.270344 15 H s
140 4.669885 5 C dxx 142 4.557980 5 C dxz
172 -4.107083 6 C dyy 114 -3.927310 4 C dyy
159 3.904772 6 C s 93 -3.509412 4 C s
169 -3.326517 6 C dxx 330 3.163881 14 H s
Vector 226 Occ=0.000000D+00 E= 2.353209D+00
MO Center= 8.8D-01, -6.1D-01, 4.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.112630 15 H s 114 3.582197 4 C dyy
140 -3.265660 5 C dxx 330 -3.176896 14 H s
142 -3.115013 5 C dxz 126 2.953501 5 C s
122 -2.886860 5 C s 39 -2.750876 2 O s
97 -2.498452 4 C s 10 2.215515 1 C s
Vector 227 Occ=0.000000D+00 E= 2.375411D+00
MO Center= 6.5D-01, -5.8D-01, 3.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.406111 3 C s 39 4.218271 2 O s
217 -3.748247 8 C s 201 -3.613833 7 C dyy
350 3.141050 16 H s 180 -3.099246 7 C s
227 2.680229 8 C dxx 188 -2.308225 7 C s
155 -2.159932 6 C s 229 2.114649 8 C dxz
Vector 228 Occ=0.000000D+00 E= 2.385785D+00
MO Center= -1.2D+00, 4.0D-01, -7.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.111521 3 C s 39 2.748931 2 O s
86 2.307316 3 C dyz 229 2.164179 8 C dxz
217 -2.014898 8 C s 232 1.656058 8 C dzz
330 -1.569195 14 H s 114 1.540680 4 C dyy
188 -1.466611 7 C s 231 1.448763 8 C dyz
Vector 229 Occ=0.000000D+00 E= 2.390482D+00
MO Center= 2.0D+00, -1.6D+00, 1.1D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.775587 6 C s 97 -2.443735 4 C s
10 -2.418364 1 C s 39 2.391633 2 O s
126 2.353049 5 C s 213 -2.192340 8 C s
72 -2.063741 3 C s 128 2.061856 5 C py
155 2.041253 6 C s 132 1.915434 5 C py
Vector 230 Occ=0.000000D+00 E= 2.398970D+00
MO Center= -1.5D-01, 5.4D-01, -9.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 6.457467 4 C dyy 330 -6.411278 14 H s
72 5.731643 3 C s 340 4.436099 15 H s
93 3.977736 4 C s 142 -3.447114 5 C dxz
140 -3.068390 5 C dxx 101 2.877539 4 C s
83 2.753478 3 C dxy 213 2.724064 8 C s
Vector 231 Occ=0.000000D+00 E= 2.466801D+00
MO Center= 2.1D+00, -1.9D+00, 1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.423953 7 C s 213 -5.627449 8 C s
156 4.433432 6 C px 159 -4.060234 6 C s
217 3.406112 8 C s 158 3.359140 6 C pz
70 -3.201587 3 C py 155 -2.925755 6 C s
128 2.886846 5 C py 72 -2.671095 3 C s
Vector 232 Occ=0.000000D+00 E= 2.511301D+00
MO Center= 2.1D+00, -1.9D+00, 1.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.917798 5 C s 184 -4.151807 7 C s
213 2.626124 8 C s 97 -2.582103 4 C s
157 -2.050278 6 C py 293 -1.627283 10 S dxx
122 -1.593913 5 C s 214 1.439820 8 C px
281 1.420440 10 S px 140 -1.390486 5 C dxx
Vector 233 Occ=0.000000D+00 E= 2.532594D+00
MO Center= -2.3D-01, 5.0D-01, -1.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.723051 2 O s 159 5.172608 6 C s
230 3.262003 8 C dyy 350 -3.178821 16 H s
85 -3.132796 3 C dyy 201 2.980579 7 C dyy
122 -2.846354 5 C s 93 2.787660 4 C s
103 2.751803 4 C py 83 -2.615863 3 C dxy
Vector 234 Occ=0.000000D+00 E= 2.583849D+00
MO Center= -6.2D-01, 2.5D-02, -3.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.561770 3 C dxy 39 4.469991 2 O s
159 3.419259 6 C s 86 2.936030 3 C dyz
157 -2.871166 6 C py 217 -2.850943 8 C s
229 2.826737 8 C dxz 230 -2.767070 8 C dyy
201 -2.702562 7 C dyy 200 2.592757 7 C dxz
Vector 235 Occ=0.000000D+00 E= 2.687778D+00
MO Center= -2.3D-01, 3.7D-01, -1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.996032 2 O s 70 -3.239430 3 C py
72 2.983483 3 C s 41 -2.903842 2 O py
155 2.835376 6 C s 64 -2.780629 3 C s
350 -2.739185 16 H s 242 -2.619993 9 O s
82 -2.475797 3 C dxx 84 -2.364169 3 C dxz
Vector 236 Occ=0.000000D+00 E= 2.727355D+00
MO Center= -9.8D-01, 6.4D-01, -6.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.349256 4 C s 155 5.344731 6 C s
126 -4.689506 5 C s 83 -4.443178 3 C dxy
330 4.330075 14 H s 184 -4.220862 7 C s
68 -3.869398 3 C s 114 -3.861229 4 C dyy
340 -3.817657 15 H s 213 3.578077 8 C s
Vector 237 Occ=0.000000D+00 E= 2.743763D+00
MO Center= -1.5D+00, 1.3D+00, -8.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.891964 3 C s 97 -5.375442 4 C s
68 4.739345 3 C s 330 -4.391907 14 H s
83 4.314025 3 C dxy 114 4.258776 4 C dyy
213 -4.033842 8 C s 184 3.926502 7 C s
340 3.653313 15 H s 70 -3.510961 3 C py
Vector 238 Occ=0.000000D+00 E= 2.792770D+00
MO Center= 5.2D-01, -6.3D-01, 5.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.550547 10 S s 267 2.363211 10 S s
161 2.233020 6 C py 160 -2.071703 6 C px
126 1.940654 5 C s 360 -1.734917 17 H s
184 -1.511128 7 C s 242 1.500837 9 O s
73 -1.392622 3 C px 155 -1.386615 6 C s
Vector 239 Occ=0.000000D+00 E= 2.808147D+00
MO Center= 5.7D-01, -1.2D+00, 7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.668197 3 C s 126 -3.561092 5 C s
360 2.803703 17 H s 267 -2.638176 10 S s
184 2.578960 7 C s 217 -2.463007 8 C s
157 2.379512 6 C py 156 2.224488 6 C px
97 2.167915 4 C s 242 -2.046262 9 O s
Vector 240 Occ=0.000000D+00 E= 2.822793D+00
MO Center= -9.1D-01, -6.4D-01, -4.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.799887 9 O s 214 4.150660 8 C px
274 -3.562921 10 S s 217 3.143327 8 C s
330 -2.859735 14 H s 114 2.679120 4 C dyy
83 2.604213 3 C dxy 161 -2.600012 6 C py
160 2.545692 6 C px 216 2.519968 8 C pz
Vector 241 Occ=0.000000D+00 E= 2.846650D+00
MO Center= -1.5D+00, 1.2D-02, -9.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.291679 9 O s 68 -7.611441 3 C s
228 -5.981525 8 C dxy 214 5.883222 8 C px
83 -5.463797 3 C dxy 184 -4.639303 7 C s
243 4.587256 9 O px 39 -4.458613 2 O s
159 -4.320328 6 C s 97 4.168123 4 C s
Vector 242 Occ=0.000000D+00 E= 2.987403D+00
MO Center= 8.0D-01, 3.8D-01, 5.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.562733 10 S s 14 -1.228890 1 C s
360 -1.211174 17 H s 157 -1.169072 6 C py
156 -1.136815 6 C px 161 1.123794 6 C py
96 1.043352 4 C pz 154 -0.978710 6 C pz
162 -0.956330 6 C pz 185 -0.913458 7 C px
Vector 243 Occ=0.000000D+00 E= 3.009102D+00
MO Center= 8.3D-01, 2.0D-01, 5.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.293336 10 S s 125 1.230078 5 C pz
155 1.079139 6 C s 340 -1.022163 15 H s
126 -0.967440 5 C s 121 -0.827345 5 C pz
170 0.788461 6 C dxy 183 -0.733361 7 C pz
300 -0.700269 11 H s 97 0.673265 4 C s
Vector 244 Occ=0.000000D+00 E= 3.021845D+00
MO Center= -1.6D+00, 2.0D+00, -9.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.753339 3 C s 300 -5.196035 11 H s
217 -5.081924 8 C s 188 -3.244715 7 C s
12 3.123464 1 C py 274 3.081972 10 S s
6 2.888795 1 C s 69 -2.870821 3 C px
97 2.623876 4 C s 10 -2.511463 1 C s
Vector 245 Occ=0.000000D+00 E= 3.040459D+00
MO Center= -4.3D-01, 2.0D-01, -2.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.802732 3 C s 68 1.198182 3 C s
67 1.093848 3 C pz 300 -1.092381 11 H s
217 -0.962615 8 C s 183 -0.919866 7 C pz
160 -0.859685 6 C px 14 -0.846027 1 C s
340 -0.795867 15 H s 73 -0.783770 3 C px
Vector 246 Occ=0.000000D+00 E= 3.062746D+00
MO Center= -4.8D-01, -2.6D-02, -2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.252526 8 C pz 274 1.202579 10 S s
213 -1.195113 8 C s 340 -1.157544 15 H s
330 -1.129430 14 H s 99 1.113076 4 C py
72 -1.097731 3 C s 97 -1.022113 4 C s
70 -0.988174 3 C py 216 -0.959567 8 C pz
Vector 247 Occ=0.000000D+00 E= 3.073890D+00
MO Center= -4.1D-01, 1.6D+00, -1.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 4.615145 14 H s 97 4.319911 4 C s
72 4.032144 3 C s 43 -3.719666 2 O s
70 3.652861 3 C py 99 -3.611246 4 C py
300 -3.407864 11 H s 39 -2.956415 2 O s
69 -2.943915 3 C px 213 2.862260 8 C s
Vector 248 Occ=0.000000D+00 E= 3.159782D+00
MO Center= -1.9D-01, 2.4D-01, -7.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.208241 8 C s 72 4.928102 3 C s
184 4.869918 7 C s 159 4.494319 6 C s
186 2.710298 7 C py 68 2.688822 3 C s
350 2.663099 16 H s 340 -2.506891 15 H s
126 -2.480079 5 C s 188 -2.466916 7 C s
Vector 249 Occ=0.000000D+00 E= 3.177885D+00
MO Center= 8.3D-02, -1.1D-01, 4.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.152752 7 C s 186 5.038404 7 C py
213 -5.022810 8 C s 68 4.352178 3 C s
214 -4.116905 8 C px 155 -3.884957 6 C s
39 3.790226 2 O s 350 3.758336 16 H s
72 2.798060 3 C s 216 -2.732810 8 C pz
Vector 250 Occ=0.000000D+00 E= 3.219375D+00
MO Center= -1.1D+00, 1.0D+00, -6.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.477800 3 C s 97 -5.901505 4 C s
39 4.182263 2 O s 99 4.082870 4 C py
10 4.060892 1 C s 217 -3.765151 8 C s
72 3.458280 3 C s 159 3.180553 6 C s
126 3.090646 5 C s 69 2.844691 3 C px
Vector 251 Occ=0.000000D+00 E= 3.238855D+00
MO Center= -5.6D-01, 7.7D-01, -2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.849259 3 C s 39 4.499734 2 O s
72 4.508229 3 C s 97 -4.157633 4 C s
217 -3.602173 8 C s 43 -3.075068 2 O s
10 2.467946 1 C s 126 2.367801 5 C s
99 2.339894 4 C py 188 -2.187722 7 C s
Vector 252 Occ=0.000000D+00 E= 3.282142D+00
MO Center= -5.5D-01, 6.1D-01, -3.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.122462 2 O s 320 2.697577 13 H s
184 2.516696 7 C s 10 -2.474110 1 C s
72 -1.662493 3 C s 213 -1.421353 8 C s
155 -1.352543 6 C s 14 1.220683 1 C s
186 1.170490 7 C py 6 -1.116024 1 C s
Vector 253 Occ=0.000000D+00 E= 3.288073D+00
MO Center= -8.1D-01, 7.0D-01, -4.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.477844 2 O s 10 -3.946952 1 C s
310 3.383982 12 H s 72 -2.932767 3 C s
320 2.883668 13 H s 242 2.440367 9 O s
246 -1.628034 9 O s 14 1.602997 1 C s
6 -1.576767 1 C s 101 -1.471840 4 C s
Vector 254 Occ=0.000000D+00 E= 3.292899D+00
MO Center= -8.4D-02, 4.4D-01, 1.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.022764 9 O s 184 -1.798226 7 C s
213 1.546651 8 C s 217 1.527756 8 C s
72 -1.496289 3 C s 97 1.342179 4 C s
155 1.277686 6 C s 126 -1.248257 5 C s
214 0.978058 8 C px 310 0.981819 12 H s
Vector 255 Occ=0.000000D+00 E= 3.304816D+00
MO Center= -2.0D+00, 1.4D+00, -1.3D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.126057 7 C s 213 -3.605095 8 C s
126 3.099221 5 C s 242 -2.880825 9 O s
155 -2.827905 6 C s 97 -2.723534 4 C s
72 2.480481 3 C s 186 2.094862 7 C py
217 -1.656575 8 C s 214 -1.625972 8 C px
Vector 256 Occ=0.000000D+00 E= 3.311417D+00
MO Center= -1.3D+00, 1.0D+00, -6.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.787517 7 C s 213 -3.633832 8 C s
242 -3.618741 9 O s 126 3.319099 5 C s
155 -3.002414 6 C s 97 -2.677664 4 C s
186 2.272972 7 C py 72 2.238535 3 C s
274 -2.063708 10 S s 214 -1.925225 8 C px
Vector 257 Occ=0.000000D+00 E= 3.368101D+00
MO Center= -1.3D-01, 2.5D-01, -5.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.853917 5 C s 97 -6.755799 4 C s
184 4.572767 7 C s 68 4.299082 3 C s
99 3.751691 4 C py 72 3.148015 3 C s
127 -3.059466 5 C px 330 -2.669371 14 H s
122 -2.604999 5 C s 93 2.373426 4 C s
Vector 258 Occ=0.000000D+00 E= 3.417396D+00
MO Center= -9.3D-01, 4.8D-01, -5.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.211578 9 O s 213 2.740534 8 C s
155 -2.569734 6 C s 310 -2.415274 12 H s
320 -2.424563 13 H s 340 2.154932 15 H s
39 -1.961766 2 O s 6 1.900204 1 C s
14 -1.800584 1 C s 72 1.717186 3 C s
Vector 259 Occ=0.000000D+00 E= 3.447198D+00
MO Center= -5.0D-01, 6.3D-01, -2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.617868 8 C s 126 -2.177384 5 C s
242 1.860162 9 O s 184 -1.707141 7 C s
159 -1.642149 6 C s 155 1.515013 6 C s
274 1.256377 10 S s 186 -1.066435 7 C py
320 -0.924038 13 H s 216 0.914475 8 C pz
Vector 260 Occ=0.000000D+00 E= 3.457844D+00
MO Center= -3.7D-02, 3.2D-01, 1.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.264814 9 O s 155 4.755581 6 C s
184 -3.831304 7 C s 213 3.450742 8 C s
186 -3.049994 7 C py 214 2.099890 8 C px
39 1.958543 2 O s 68 -1.729619 3 C s
157 1.715931 6 C py 97 -1.639387 4 C s
Vector 261 Occ=0.000000D+00 E= 3.473366D+00
MO Center= 3.7D-01, 3.1D-01, 2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.539337 6 C s 217 -4.376855 8 C s
72 3.985154 3 C s 155 -4.003576 6 C s
126 3.861258 5 C s 213 -2.804512 8 C s
74 -2.607458 3 C py 68 2.435216 3 C s
330 -2.271421 14 H s 188 -2.163380 7 C s
Vector 262 Occ=0.000000D+00 E= 3.485322D+00
MO Center= -2.0D-01, 6.5D-01, -9.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.951765 3 C s 217 -6.735583 8 C s
97 -5.691680 4 C s 159 5.429246 6 C s
155 -3.405178 6 C s 188 -3.363862 7 C s
74 -3.250606 3 C py 340 2.421794 15 H s
184 1.949438 7 C s 93 1.830285 4 C s
Vector 263 Occ=0.000000D+00 E= 3.491465D+00
MO Center= 1.0D-02, -1.7D-01, 3.8D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.444802 6 C s 242 2.098839 9 O s
217 1.552462 8 C s 72 -1.516247 3 C s
68 -1.474595 3 C s 185 -0.981960 7 C px
196 -0.986662 7 C dyz 213 -0.951343 8 C s
184 -0.863424 7 C s 202 0.852355 7 C dyz
Vector 264 Occ=0.000000D+00 E= 3.499278D+00
MO Center= -2.9D-01, 5.1D-02, -1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.098072 6 C s 68 -7.296821 3 C s
242 6.131996 9 O s 97 5.003287 4 C s
184 -3.428910 7 C s 10 -2.618227 1 C s
69 -2.293545 3 C px 98 -2.212685 4 C px
127 2.182040 5 C px 217 2.141693 8 C s
Vector 265 Occ=0.000000D+00 E= 3.519653D+00
MO Center= -3.3D-01, 4.4D-01, -1.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.860946 4 C s 184 -3.500569 7 C s
242 3.403791 9 O s 213 2.646858 8 C s
10 -2.364582 1 C s 246 -1.860130 9 O s
69 -1.590371 3 C px 155 -1.364210 6 C s
171 -1.267400 6 C dxz 143 1.183367 5 C dyy
Vector 266 Occ=0.000000D+00 E= 3.547532D+00
MO Center= 4.8D-02, 7.3D-01, 7.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.164519 4 C s 213 -2.921013 8 C s
159 2.479467 6 C s 350 2.435409 16 H s
39 -2.263614 2 O s 215 -2.187568 8 C py
217 -2.191745 8 C s 127 2.126456 5 C px
99 -2.104153 4 C py 10 1.776345 1 C s
Vector 267 Occ=0.000000D+00 E= 3.552493D+00
MO Center= 3.5D-02, 1.9D-01, 3.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.922981 7 C s 213 -1.916178 8 C s
242 -1.701550 9 O s 214 -1.428345 8 C px
186 0.989430 7 C py 159 0.857035 6 C s
70 -0.830195 3 C py 156 0.826058 6 C px
274 -0.754709 10 S s 69 0.685575 3 C px
Vector 268 Occ=0.000000D+00 E= 3.568922D+00
MO Center= -4.5D-01, 7.0D-01, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.892580 7 C s 97 -5.166875 4 C s
213 -4.303001 8 C s 155 -3.986596 6 C s
242 -3.968382 9 O s 68 3.773514 3 C s
214 -3.204788 8 C px 186 2.836913 7 C py
126 2.188136 5 C s 216 -1.962109 8 C pz
Vector 269 Occ=0.000000D+00 E= 3.571459D+00
MO Center= -2.0D-01, 2.0D-01, -9.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.283177 7 C s 242 -6.119101 9 O s
213 -5.621626 8 C s 97 -5.119529 4 C s
186 5.054468 7 C py 214 -5.062782 8 C px
155 -4.576999 6 C s 216 -3.411439 8 C pz
68 3.223093 3 C s 159 -2.640875 6 C s
Vector 270 Occ=0.000000D+00 E= 3.579029D+00
MO Center= -2.2D-01, 3.2D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.739809 4 C s 71 -0.978893 3 C pz
72 0.882034 3 C s 80 0.879452 3 C dyz
225 -0.869067 8 C dyz 231 0.869755 8 C dyz
98 -0.719894 4 C px 184 -0.673563 7 C s
10 -0.644131 1 C s 202 -0.635924 7 C dyz
Vector 271 Occ=0.000000D+00 E= 3.622078D+00
MO Center= 1.8D-01, -5.4D-03, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.097583 5 C s 97 -4.236826 4 C s
213 -3.418574 8 C s 39 3.397786 2 O s
155 -2.542712 6 C s 70 -2.276960 3 C py
159 -2.262518 6 C s 214 -2.273761 8 C px
242 -1.931713 9 O s 122 -1.866752 5 C s
Vector 272 Occ=0.000000D+00 E= 3.639404D+00
MO Center= -1.5D+00, 1.3D+00, -8.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.016787 8 C s 126 -8.387449 5 C s
39 -8.052611 2 O s 155 6.683468 6 C s
184 -6.510924 7 C s 68 -6.406063 3 C s
97 6.136841 4 C s 242 5.782361 9 O s
99 -4.627288 4 C py 70 4.420439 3 C py
Vector 273 Occ=0.000000D+00 E= 3.684224D+00
MO Center= -1.2D+00, 6.9D-01, -6.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.858384 8 C s 126 -4.882941 5 C s
39 4.479506 2 O s 155 3.934816 6 C s
68 -3.415668 3 C s 184 -3.031188 7 C s
159 2.882794 6 C s 350 -2.844104 16 H s
217 -2.509944 8 C s 97 2.409906 4 C s
Vector 274 Occ=0.000000D+00 E= 3.690816D+00
MO Center= -2.1D+00, 1.5D+00, -1.2D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.871820 8 C s 310 -3.385753 12 H s
9 2.600374 1 C pz 320 2.520138 13 H s
70 2.193586 3 C py 126 -2.193466 5 C s
28 -1.881901 1 C dyz 13 1.868873 1 C pz
184 -1.852743 7 C s 155 1.825676 6 C s
Vector 275 Occ=0.000000D+00 E= 3.699252D+00
MO Center= -1.8D-01, 1.4D-01, -9.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.268277 6 C s 70 -4.714429 3 C py
39 3.930838 2 O s 217 -3.534153 8 C s
74 -3.301688 3 C py 43 3.272454 2 O s
157 2.897880 6 C py 242 -2.579811 9 O s
102 -2.486490 4 C px 99 2.432512 4 C py
Vector 276 Occ=0.000000D+00 E= 3.712241D+00
MO Center= 2.6D-01, 1.8D-01, 1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.141783 5 C s 97 -0.913055 4 C s
159 0.889390 6 C s 115 -0.831748 4 C dyz
232 -0.826252 8 C dzz 229 -0.818439 8 C dxz
310 0.772253 12 H s 129 -0.765322 5 C pz
155 -0.767383 6 C s 39 0.754564 2 O s
Vector 277 Occ=0.000000D+00 E= 3.720365D+00
MO Center= 1.5D-01, 1.7D-01, 1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -1.114802 6 C s 228 1.113968 8 C dxy
68 1.092600 3 C s 97 -0.960060 4 C s
138 0.839690 5 C dyz 225 0.817512 8 C dyz
70 0.802701 3 C py 231 -0.799521 8 C dyz
126 0.766964 5 C s 184 0.719744 7 C s
Vector 278 Occ=0.000000D+00 E= 3.740683D+00
MO Center= 5.4D-02, 3.7D-01, 7.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.066741 4 C s 68 14.425533 3 C s
126 10.883219 5 C s 155 -9.530434 6 C s
184 7.560413 7 C s 99 5.627210 4 C py
213 -5.625588 8 C s 69 5.071060 3 C px
214 -4.572469 8 C px 127 -4.191335 5 C px
Vector 279 Occ=0.000000D+00 E= 3.762139D+00
MO Center= 2.2D-01, 9.8D-02, 1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.490414 3 C s 97 -4.569147 4 C s
213 -3.523596 8 C s 126 2.829049 5 C s
155 -2.507825 6 C s 184 2.355961 7 C s
186 1.947788 7 C py 10 1.585295 1 C s
98 1.453248 4 C px 242 -1.407985 9 O s
Vector 280 Occ=0.000000D+00 E= 3.767076D+00
MO Center= -9.9D-02, 3.0D-01, -3.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.131095 6 C s 72 3.994262 3 C s
184 -3.782875 7 C s 217 -2.966444 8 C s
68 2.571329 3 C s 126 -2.311729 5 C s
10 2.198347 1 C s 160 -1.882035 6 C px
188 -1.882718 7 C s 330 -1.783457 14 H s
Vector 281 Occ=0.000000D+00 E= 3.775202D+00
MO Center= -4.1D-02, 4.2D-01, 2.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.012471 6 C s 126 6.799311 5 C s
157 -2.765505 6 C py 72 -2.395185 3 C s
159 -2.406871 6 C s 217 2.248272 8 C s
128 -2.215540 5 C py 74 2.077880 3 C py
127 -2.071756 5 C px 97 -2.058669 4 C s
Vector 282 Occ=0.000000D+00 E= 3.783117D+00
MO Center= -3.6D-02, 3.7D-01, 4.1D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -12.251684 6 C s 126 11.718369 5 C s
97 -7.193092 4 C s 184 7.170615 7 C s
68 6.979865 3 C s 213 -5.747731 8 C s
99 4.203699 4 C py 157 -4.222127 6 C py
72 -3.983630 3 C s 186 3.922429 7 C py
Vector 283 Occ=0.000000D+00 E= 3.825996D+00
MO Center= -9.1D-02, 5.5D-01, -1.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.531804 8 C s 68 -5.211878 3 C s
184 -4.891511 7 C s 340 -4.198815 15 H s
217 -3.921383 8 C s 330 3.934968 14 H s
39 -3.552291 2 O s 155 3.115609 6 C s
10 2.877528 1 C s 70 2.832053 3 C py
Vector 284 Occ=0.000000D+00 E= 3.851364D+00
MO Center= -1.2D+00, 9.2D-01, -7.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.781540 2 O s 72 5.609267 3 C s
68 5.135970 3 C s 155 -5.144730 6 C s
184 5.077252 7 C s 213 -5.097336 8 C s
126 5.024773 5 C s 97 -4.441247 4 C s
70 -4.078376 3 C py 242 -3.992955 9 O s
Vector 285 Occ=0.000000D+00 E= 3.861190D+00
MO Center= -2.1D-01, 3.3D-01, -7.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.193310 3 C s 213 -6.202913 8 C s
155 -5.394933 6 C s 126 5.350484 5 C s
184 5.179508 7 C s 97 -4.491006 4 C s
72 3.935365 3 C s 39 3.450903 2 O s
214 -3.048158 8 C px 70 -2.894095 3 C py
Vector 286 Occ=0.000000D+00 E= 3.894141D+00
MO Center= 1.4D-01, -3.3D-01, 3.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.776670 8 C s 126 -5.512135 5 C s
68 -5.258340 3 C s 70 4.880036 3 C py
97 4.807801 4 C s 155 4.636999 6 C s
217 4.012777 8 C s 184 -3.941361 7 C s
274 -3.329297 10 S s 39 -3.262880 2 O s
Vector 287 Occ=0.000000D+00 E= 3.901522D+00
MO Center= 1.3D+00, -2.2D+00, 1.6D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.734074 8 C s 159 6.443760 6 C s
217 -4.795309 8 C s 184 4.745942 7 C s
68 4.358160 3 C s 97 -4.086071 4 C s
155 -3.473886 6 C s 126 3.271246 5 C s
101 -2.847622 4 C s 74 -2.410419 3 C py
Vector 288 Occ=0.000000D+00 E= 3.918222D+00
MO Center= 3.7D-01, -1.5D-01, 4.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.511404 5 C s 267 -2.442411 10 S s
157 -1.751538 6 C py 159 1.733642 6 C s
160 1.726709 6 C px 274 -1.548698 10 S s
161 -1.514940 6 C py 266 -1.357364 10 S s
231 -1.296690 8 C dyz 144 1.127724 5 C dyz
Vector 289 Occ=0.000000D+00 E= 3.927669D+00
MO Center= 3.6D-01, -4.8D-01, 4.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.727513 10 S s 68 2.997324 3 C s
266 2.420201 10 S s 184 1.922173 7 C s
159 -1.885690 6 C s 213 -1.719783 8 C s
14 -1.567882 1 C s 160 -1.484374 6 C px
157 1.467764 6 C py 228 1.389143 8 C dxy
Vector 290 Occ=0.000000D+00 E= 3.953912D+00
MO Center= 5.5D-01, -3.7D-01, 4.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.842343 8 C s 217 3.632012 8 C s
184 -3.491775 7 C s 14 -2.710689 1 C s
155 2.646901 6 C s 122 2.573704 5 C s
143 2.502353 5 C dyy 98 -2.350607 4 C px
274 -2.298586 10 S s 156 -2.276510 6 C px
Vector 291 Occ=0.000000D+00 E= 3.967394D+00
MO Center= -2.6D+00, 1.8D+00, -1.5D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.228139 8 C s 159 -1.017521 6 C s
161 -0.772986 6 C py 199 -0.752662 7 C dxy
274 -0.714363 10 S s 185 -0.685952 7 C px
160 0.660459 6 C px 103 -0.644463 4 C py
305 -0.643935 11 H pz 314 0.595454 12 H py
Vector 292 Occ=0.000000D+00 E= 3.978322D+00
MO Center= -2.1D-01, 3.9D-01, 1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.839138 3 C s 213 -9.017280 8 C s
155 -6.852039 6 C s 184 6.796514 7 C s
97 -6.737364 4 C s 126 6.123197 5 C s
70 -4.646630 3 C py 214 -4.300896 8 C px
242 -3.783327 9 O s 186 3.659848 7 C py
Vector 293 Occ=0.000000D+00 E= 3.990167D+00
MO Center= -4.5D-01, -2.1D-01, -9.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 3.827273 8 C py 126 3.326517 5 C s
10 3.096127 1 C s 184 3.078593 7 C s
70 2.925374 3 C py 155 -2.796024 6 C s
97 -2.143104 4 C s 185 -2.008068 7 C px
14 1.992358 1 C s 39 -1.797678 2 O s
Vector 294 Occ=0.000000D+00 E= 4.027709D+00
MO Center= 8.5D-02, -4.4D-01, 4.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.419211 5 C s 155 -3.631694 6 C s
242 3.072632 9 O s 97 -2.895004 4 C s
127 -2.142994 5 C px 266 2.045283 10 S s
170 1.970995 6 C dxy 172 1.804581 6 C dyy
267 1.785285 10 S s 199 1.772111 7 C dxy
Vector 295 Occ=0.000000D+00 E= 4.087839D+00
MO Center= -2.7D+00, 1.5D+00, -1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.104228 10 S s 217 1.017437 8 C s
160 0.819545 6 C px 323 -0.774385 13 H px
161 -0.676572 6 C py 326 0.652174 13 H px
318 -0.635968 12 H pz 68 0.619472 3 C s
188 0.608734 7 C s 267 -0.606403 10 S s
Vector 296 Occ=0.000000D+00 E= 4.101264D+00
MO Center= -4.6D-01, 7.8D-01, -2.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.283201 3 C s 155 6.198510 6 C s
68 -5.645901 3 C s 213 5.546006 8 C s
217 -4.909934 8 C s 184 -4.857889 7 C s
126 -3.815598 5 C s 101 3.611601 4 C s
97 3.568118 4 C s 188 -3.479878 7 C s
Vector 297 Occ=0.000000D+00 E= 4.121781D+00
MO Center= 6.3D-01, 1.0D+00, 4.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -8.991292 8 C s 68 8.788585 3 C s
155 -8.371791 6 C s 184 7.313422 7 C s
126 6.434781 5 C s 97 -5.741416 4 C s
70 -3.808988 3 C py 72 3.349054 3 C s
215 -3.098507 8 C py 83 -2.941609 3 C dxy
Vector 298 Occ=0.000000D+00 E= 4.125779D+00
MO Center= 3.7D-01, 8.4D-01, 3.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.036696 3 C s 155 -8.874518 6 C s
213 -8.750437 8 C s 184 7.722202 7 C s
126 6.594179 5 C s 97 -6.049191 4 C s
70 -3.571432 3 C py 215 -3.006086 8 C py
83 -2.975608 3 C dxy 99 2.768763 4 C py
Vector 299 Occ=0.000000D+00 E= 4.161770D+00
MO Center= 6.7D-01, -6.1D-01, 4.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.683906 3 C s 213 -4.463238 8 C s
155 -4.367714 6 C s 184 3.695115 7 C s
126 3.257150 5 C s 97 -2.776849 4 C s
70 -1.964393 3 C py 99 1.494460 4 C py
186 1.489403 7 C py 214 -1.482291 8 C px
Vector 300 Occ=0.000000D+00 E= 4.172670D+00
MO Center= 7.3D-01, 1.6D-01, 4.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.987911 6 C px 274 -0.767034 10 S s
267 -0.717807 10 S s 355 0.638492 16 H pz
266 -0.629627 10 S s 217 0.624060 8 C s
335 -0.578463 14 H pz 72 -0.565107 3 C s
202 -0.547842 7 C dyz 338 0.547657 14 H pz
Vector 301 Occ=0.000000D+00 E= 4.192278D+00
MO Center= -8.3D-01, 1.0D+00, -4.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.328209 3 C s 155 -3.292824 6 C s
97 -2.961888 4 C s 64 -2.608371 3 C s
126 2.326948 5 C s 151 2.237967 6 C s
274 -2.189043 10 S s 72 2.103488 3 C s
180 -2.090007 7 C s 184 1.953908 7 C s
Vector 302 Occ=0.000000D+00 E= 4.225966D+00
MO Center= -4.1D-01, 5.6D-01, -2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.011351 4 C s 184 -8.894850 7 C s
155 6.949080 6 C s 126 -6.090003 5 C s
68 -5.296025 3 C s 213 5.029965 8 C s
114 -4.278418 4 C dyy 330 4.209569 14 H s
93 -3.416515 4 C s 340 -2.987312 15 H s
Vector 303 Occ=0.000000D+00 E= 4.243605D+00
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.924505 4 C s 126 -1.816213 5 C s
68 -1.790485 3 C s 10 -1.580130 1 C s
340 -1.556785 15 H s 184 -1.527084 7 C s
155 1.321049 6 C s 159 1.255554 6 C s
114 -1.200638 4 C dyy 213 1.143783 8 C s
Vector 304 Occ=0.000000D+00 E= 4.261334D+00
MO Center= -3.2D-01, 1.8D-01, -1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.517938 5 C s 97 -6.483299 4 C s
155 -6.024426 6 C s 184 4.794258 7 C s
159 4.374465 6 C s 213 -3.639125 8 C s
68 2.737010 3 C s 217 -2.734144 8 C s
122 -2.673059 5 C s 99 2.149641 4 C py
Vector 305 Occ=0.000000D+00 E= 4.275477D+00
MO Center= -6.5D-01, 5.8D-01, -3.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.955410 5 C s 97 -4.742964 4 C s
155 -3.648677 6 C s 122 -3.401573 5 C s
340 3.394835 15 H s 68 3.291471 3 C s
350 -3.188930 16 H s 201 2.746024 7 C dyy
213 -2.617079 8 C s 140 -2.532929 5 C dxx
Vector 306 Occ=0.000000D+00 E= 4.289453D+00
MO Center= 6.1D-02, -7.0D-02, 1.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.846294 6 C s 217 -4.282657 8 C s
242 -2.979565 9 O s 267 -2.860172 10 S s
184 2.796928 7 C s 266 -2.750626 10 S s
72 2.595952 3 C s 74 -2.469727 3 C py
155 -2.389336 6 C s 68 -2.263902 3 C s
Vector 307 Occ=0.000000D+00 E= 4.305249D+00
MO Center= -1.3D+00, 7.2D-01, -7.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.776994 8 C s 159 -4.744385 6 C s
97 4.465587 4 C s 126 -4.255650 5 C s
72 -3.426617 3 C s 350 2.595582 16 H s
330 2.533986 14 H s 114 -2.496196 4 C dyy
188 2.478136 7 C s 122 2.440572 5 C s
Vector 308 Occ=0.000000D+00 E= 4.322471D+00
MO Center= 1.1D+00, -1.8D-01, 9.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.535635 7 C s 97 -4.856839 4 C s
68 3.814707 3 C s 213 -3.371369 8 C s
266 3.108480 10 S s 267 3.068069 10 S s
161 2.511677 6 C py 159 2.481718 6 C s
340 -2.263001 15 H s 128 2.227677 5 C py
Vector 309 Occ=0.000000D+00 E= 4.359297D+00
MO Center= 4.5D-01, -6.2D-02, 3.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.175822 6 C s 126 7.703424 5 C s
184 6.509569 7 C s 97 -5.695927 4 C s
213 -5.282562 8 C s 180 -4.802587 7 C s
93 4.697456 4 C s 122 -4.659115 5 C s
72 4.633206 3 C s 151 4.574687 6 C s
Vector 310 Occ=0.000000D+00 E= 4.395694D+00
MO Center= -2.9D-01, -4.4D-02, -1.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.563830 6 C s 217 4.222083 8 C s
159 -3.913827 6 C s 39 3.754044 2 O s
70 -2.916260 3 C py 213 -2.841115 8 C s
184 -2.530870 7 C s 72 -2.352649 3 C s
185 -2.252065 7 C px 340 -2.253827 15 H s
Vector 311 Occ=0.000000D+00 E= 4.428259D+00
MO Center= -1.8D+00, 1.0D+00, -9.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.402436 1 C s 155 3.940972 6 C s
72 3.439825 3 C s 39 -3.124293 2 O s
43 -3.095065 2 O s 14 2.644026 1 C s
126 -2.449720 5 C s 215 2.372434 8 C py
101 2.092866 4 C s 70 1.901291 3 C py
Vector 312 Occ=0.000000D+00 E= 4.467974D+00
MO Center= 2.2D-01, 1.2D-01, 2.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.343537 4 C s 217 -5.806428 8 C s
68 -5.716242 3 C s 72 5.734651 3 C s
155 -3.412862 6 C s 93 -3.369502 4 C s
201 3.098607 7 C dyy 340 -3.085064 15 H s
188 -3.059767 7 C s 350 -2.894057 16 H s
Vector 313 Occ=0.000000D+00 E= 4.490312D+00
MO Center= 7.9D-01, 1.2D+00, 5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -5.758334 5 C py 98 5.696725 4 C px
184 -5.106077 7 C s 70 4.860667 3 C py
72 -3.831276 3 C s 100 3.643175 4 C pz
157 -3.575970 6 C py 156 -3.535850 6 C px
185 -3.112287 7 C px 99 -2.889888 4 C py
Vector 314 Occ=0.000000D+00 E= 4.553495D+00
MO Center= -6.7D-02, -4.8D-01, -6.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.648813 8 C s 340 -5.078699 15 H s
142 4.481238 5 C dxz 72 4.299234 3 C s
159 -4.192613 6 C s 114 -3.859102 4 C dyy
330 3.862120 14 H s 141 3.372837 5 C dxy
101 3.293852 4 C s 185 3.226704 7 C px
Vector 315 Occ=0.000000D+00 E= 4.586306D+00
MO Center= 3.3D-01, -1.3D-02, 2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 4.425070 14 H s 114 -3.850495 4 C dyy
155 3.835902 6 C s 72 -3.479125 3 C s
170 -3.173275 6 C dxy 215 3.116458 8 C py
340 -3.129842 15 H s 69 2.848008 3 C px
185 -2.833636 7 C px 83 -2.776706 3 C dxy
Vector 316 Occ=0.000000D+00 E= 4.646885D+00
MO Center= -1.4D+00, 1.1D+00, -8.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.279328 8 C s 70 3.818413 3 C py
83 3.830532 3 C dxy 10 3.679519 1 C s
228 3.047950 8 C dxy 215 2.986354 8 C py
230 -2.948671 8 C dyy 72 2.604012 3 C s
170 -2.496851 6 C dxy 86 2.436921 3 C dyz
Vector 317 Occ=0.000000D+00 E= 4.725767D+00
MO Center= -6.9D-01, 1.0D+00, -3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.493165 3 C s 83 -4.877386 3 C dxy
230 4.759132 8 C dyy 93 4.423951 4 C s
122 -4.048009 5 C s 98 3.880868 4 C px
209 3.877583 8 C s 97 -3.791006 4 C s
64 -3.616131 3 C s 128 -3.634211 5 C py
Vector 318 Occ=0.000000D+00 E= 4.879357D+00
MO Center= 4.3D-01, 5.7D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.286700 3 C s 217 -5.945249 8 C s
97 4.726578 4 C s 159 3.525259 6 C s
188 -3.338686 7 C s 184 -3.184985 7 C s
350 2.938529 16 H s 83 2.721996 3 C dxy
160 -2.413792 6 C px 74 -2.376202 3 C py
Vector 319 Occ=0.000000D+00 E= 4.931419D+00
MO Center= 2.8D-01, 6.2D-02, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.506941 15 H s 68 3.581774 3 C s
142 -3.459388 5 C dxz 141 -3.097836 5 C dxy
330 -2.826221 14 H s 114 2.519565 4 C dyy
126 -2.329500 5 C s 43 -2.317889 2 O s
213 2.149123 8 C s 155 -2.107356 6 C s
Vector 320 Occ=0.000000D+00 E= 5.131161D+00
MO Center= 4.1D-01, 2.5D-02, 2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.726897 6 C s 217 -3.501041 8 C s
74 -2.552066 3 C py 161 2.320835 6 C py
68 2.284126 3 C s 103 2.295125 4 C py
201 2.259091 7 C dyy 274 2.208183 10 S s
170 2.078917 6 C dxy 184 1.990872 7 C s
Vector 321 Occ=0.000000D+00 E= 5.171486D+00
MO Center= -2.6D+00, 1.6D+00, -1.5D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.185423 1 C pz 22 -1.098334 1 C dyz
72 -1.086419 3 C s 310 -0.836054 12 H s
325 0.724364 13 H pz 320 0.688359 13 H s
19 0.638301 1 C dxy 217 0.635883 8 C s
7 -0.624505 1 C px 313 -0.587365 12 H px
Vector 322 Occ=0.000000D+00 E= 5.207579D+00
MO Center= -1.5D+00, 2.0D+00, -9.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.475855 3 C s 38 1.280435 2 O pz
42 -1.030193 2 O pz 217 -1.024320 8 C s
34 -1.000356 2 O pz 188 -0.739619 7 C s
75 -0.725946 3 C pz 36 -0.705420 2 O px
160 -0.688453 6 C px 213 0.676952 8 C s
Vector 323 Occ=0.000000D+00 E= 5.230191D+00
MO Center= -2.4D+00, 2.1D+00, -1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.718133 3 C py 39 -1.608475 2 O s
8 -1.513311 1 C py 213 1.421322 8 C s
300 1.165180 11 H s 68 -1.140917 3 C s
215 1.132484 8 C py 16 1.004141 1 C py
304 -0.887391 11 H py 19 0.827868 1 C dxy
Vector 324 Occ=0.000000D+00 E= 5.235142D+00
MO Center= 3.5D-01, -3.5D-01, 2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.857111 3 C s 217 -2.578114 8 C s
188 -1.805384 7 C s 182 -1.436227 7 C py
219 -1.430825 8 C py 101 1.391918 4 C s
131 1.294400 5 C px 211 -1.206851 8 C py
94 -1.193205 4 C px 190 1.142213 7 C py
Vector 325 Occ=0.000000D+00 E= 5.301801D+00
MO Center= -1.6D-01, 6.3D-01, -4.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.175869 3 C s 217 -2.950781 8 C s
114 2.835272 4 C dyy 142 -2.224467 5 C dxz
340 2.215189 15 H s 330 -2.075289 14 H s
140 -2.039786 5 C dxx 83 1.938674 3 C dxy
188 -1.868822 7 C s 93 1.608849 4 C s
Vector 326 Occ=0.000000D+00 E= 5.307991D+00
MO Center= -1.1D+00, -1.4D-03, -7.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.434720 3 C s 217 -2.109572 8 C s
114 1.946282 4 C dyy 83 1.594289 3 C dxy
142 -1.594682 5 C dxz 340 1.497319 15 H s
213 1.448361 8 C s 330 -1.439086 14 H s
184 -1.379886 7 C s 140 -1.313715 5 C dxx
Vector 327 Occ=0.000000D+00 E= 5.362710D+00
MO Center= 3.3D-01, 1.4D-02, 2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.979801 3 C s 217 -3.324620 8 C s
124 2.602129 5 C py 112 2.056683 4 C dxy
188 -2.004993 7 C s 153 1.876015 6 C py
94 -1.802558 4 C px 97 -1.745728 4 C s
181 1.731374 7 C px 101 1.722328 4 C s
Vector 328 Occ=0.000000D+00 E= 5.627739D+00
MO Center= -1.6D+00, -3.4D-03, -1.0D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.234204 3 C py 72 3.493017 3 C s
215 3.280529 8 C py 217 -3.012058 8 C s
10 2.861100 1 C s 43 -2.275467 2 O s
159 2.086276 6 C s 99 -1.899315 4 C py
228 1.885824 8 C dxy 185 -1.864247 7 C px
Vector 329 Occ=0.000000D+00 E= 5.718367D+00
MO Center= -1.4D+00, 1.4D+00, -8.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.385536 4 C s 215 -3.428924 8 C py
69 -3.254946 3 C px 126 -3.022851 5 C s
184 -2.611635 7 C s 185 2.192719 7 C px
71 -2.145168 3 C pz 155 2.051820 6 C s
213 1.906319 8 C s 98 -1.816026 4 C px
Vector 330 Occ=0.000000D+00 E= 6.085803D+00
MO Center= -1.2D+00, 1.8D+00, -7.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.872905 8 C s 97 3.372900 4 C s
83 2.732150 3 C dxy 70 2.710352 3 C py
184 -2.693150 7 C s 68 -2.522251 3 C s
214 2.297288 8 C px 126 -1.935458 5 C s
159 1.824541 6 C s 86 1.741061 3 C dyz
Vector 331 Occ=0.000000D+00 E= 6.483746D+00
MO Center= -1.6D+00, -4.4D-01, -1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.663017 4 C s 68 4.537452 3 C s
184 4.294034 7 C s 72 -3.832384 3 C s
155 -3.660818 6 C s 126 3.302140 5 C s
213 -3.302083 8 C s 217 3.315626 8 C s
229 -3.009861 8 C dxz 83 -2.955698 3 C dxy
Vector 332 Occ=0.000000D+00 E= 7.049811D+00
MO Center= -1.9D+00, -5.7D-01, -1.2D+00, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 1.561629 9 O dyz 251 -0.921358 9 O dxy
260 -0.822637 9 O dyz 257 0.476176 9 O dxy
159 0.459050 6 C s 231 0.441627 8 C dyz
10 0.436810 1 C s 217 -0.361697 8 C s
252 -0.349686 9 O dxz 14 0.335714 1 C s
Vector 333 Occ=0.000000D+00 E= 7.121216D+00
MO Center= -1.4D+00, 1.8D+00, -9.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.593082 2 O dyz 57 -1.039508 2 O dyz
48 -0.983908 2 O dxy 72 0.734273 3 C s
54 0.619618 2 O dxy 213 -0.615022 8 C s
28 0.566326 1 C dyz 217 -0.487867 8 C s
70 -0.456103 3 C py 39 0.417211 2 O s
Vector 334 Occ=0.000000D+00 E= 7.192638D+00
MO Center= -1.9D+00, -6.0D-01, -1.2D+00, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.872139 1 C s 230 1.738857 8 C dyy
83 -1.695435 3 C dxy 228 -1.336932 8 C dxy
64 -1.107826 3 C s 97 -1.091374 4 C s
43 -1.058760 2 O s 198 -1.041628 7 C dxx
68 1.028219 3 C s 86 -1.025150 3 C dyz
Vector 335 Occ=0.000000D+00 E= 7.199676D+00
MO Center= -1.4D+00, 1.8D+00, -9.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.966014 2 O dxz 47 -0.813934 2 O dxx
52 0.797825 2 O dzz 55 -0.673050 2 O dxz
58 -0.580205 2 O dzz 86 0.582714 3 C dyz
53 0.570178 2 O dxx 70 -0.419241 3 C py
254 0.420362 9 O dyz 26 -0.379225 1 C dxz
Vector 336 Occ=0.000000D+00 E= 7.285576D+00
MO Center= -1.8D+00, -1.5D-01, -1.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -0.803924 9 O dzz 250 0.777469 9 O dxx
252 -0.693914 9 O dxz 261 0.596314 9 O dzz
256 -0.557631 9 O dxx 51 -0.500826 2 O dyz
258 0.501382 9 O dxz 227 -0.453903 8 C dxx
254 -0.450415 9 O dyz 86 0.409827 3 C dyz
Vector 337 Occ=0.000000D+00 E= 7.319138D+00
MO Center= -1.4D+00, 2.0D+00, -8.6D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.403721 2 O s 97 -2.524104 4 C s
41 -1.748727 2 O py 93 1.601250 4 C s
84 -1.558381 3 C dxz 82 -1.459402 3 C dxx
64 -1.312852 3 C s 114 1.209356 4 C dyy
69 1.191529 3 C px 126 1.185387 5 C s
Vector 338 Occ=0.000000D+00 E= 7.516289D+00
MO Center= -1.9D+00, -3.8D-01, -1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.190254 3 C s 228 2.066281 8 C dxy
215 -1.479082 8 C py 231 1.373589 8 C dyz
10 -1.063080 1 C s 251 -1.028343 9 O dxy
83 0.979859 3 C dxy 257 0.961889 9 O dxy
69 -0.938261 3 C px 244 0.900564 9 O py
Vector 339 Occ=0.000000D+00 E= 7.622782D+00
MO Center= -1.8D+00, 1.8D-01, -1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.667366 9 O s 184 -4.159937 7 C s
68 -3.168312 3 C s 214 3.096406 8 C px
155 2.179271 6 C s 97 2.058147 4 C s
213 2.032855 8 C s 227 -2.024204 8 C dxx
216 2.011054 8 C pz 180 1.949703 7 C s
Vector 340 Occ=0.000000D+00 E= 7.699456D+00
MO Center= -1.5D+00, 1.6D+00, -9.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.114064 9 O s 39 -2.792041 2 O s
85 2.238052 3 C dyy 209 -2.159363 8 C s
68 -2.126439 3 C s 184 -2.093196 7 C s
213 2.084979 8 C s 97 1.979620 4 C s
230 -1.845947 8 C dyy 214 1.669269 8 C px
Vector 341 Occ=0.000000D+00 E= 7.746923D+00
MO Center= -1.5D+00, 1.5D+00, -9.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.021008 9 O s 213 -4.981089 8 C s
68 4.900611 3 C s 184 4.148184 7 C s
39 3.779710 2 O s 70 -3.762698 3 C py
214 -3.453634 8 C px 97 -3.349696 4 C s
64 -2.476448 3 C s 155 -2.436159 6 C s
Vector 342 Occ=0.000000D+00 E= 8.763263D+00
MO Center= 8.2D-01, 2.8D-05, 5.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.035000 6 C s 122 3.965288 5 C s
93 2.951106 4 C s 155 2.872734 6 C s
126 2.838635 5 C s 180 2.817783 7 C s
68 2.425615 3 C s 184 1.996057 7 C s
163 -1.862125 6 C dxx 168 -1.868178 6 C dzz
Vector 343 Occ=0.000000D+00 E= 8.880176D+00
MO Center= 2.1D-01, 4.1D-01, 1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.328358 4 C s 68 4.297230 3 C s
180 -3.389606 7 C s 155 -3.033349 6 C s
64 2.898799 3 C s 72 2.739795 3 C s
151 -2.744610 6 C s 97 2.327622 4 C s
108 -1.872008 4 C dyy 110 -1.864594 4 C dzz
Vector 344 Occ=0.000000D+00 E= 8.923593D+00
MO Center= -3.1D-01, -2.1D-02, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 4.799517 8 C s 68 3.797697 3 C s
213 3.339963 8 C s 64 2.873509 3 C s
122 -2.784090 5 C s 180 2.560593 7 C s
184 2.279400 7 C s 221 -2.173188 8 C dxx
224 -2.166723 8 C dyy 226 -2.169634 8 C dzz
Vector 345 Occ=0.000000D+00 E= 8.972619D+00
MO Center= -2.5D+00, 1.9D+00, -1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.360597 1 C s 6 5.344054 1 C s
27 -3.241587 1 C dyy 18 -3.165811 1 C dxx
21 -3.145855 1 C dyy 23 -3.156658 1 C dzz
29 -3.116790 1 C dzz 24 -3.055327 1 C dxx
43 -2.108523 2 O s 14 1.936308 1 C s
Vector 346 Occ=0.000000D+00 E= 9.076184D+00
MO Center= 1.2D-01, 1.8D-01, 9.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.735209 8 C s 126 5.071007 5 C s
68 -4.555174 3 C s 122 3.315494 5 C s
209 3.077073 8 C s 155 -2.687411 6 C s
10 -2.234380 1 C s 151 -2.154905 6 C s
184 -2.091783 7 C s 217 -2.006689 8 C s
Vector 347 Occ=0.000000D+00 E= 9.114340D+00
MO Center= 2.3D-01, 1.0D-01, 1.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.450262 6 C s 97 5.377596 4 C s
184 5.403100 7 C s 68 -4.600466 3 C s
155 -4.187333 6 C s 217 -3.454920 8 C s
180 3.202440 7 C s 93 2.907670 4 C s
151 -2.520453 6 C s 64 -2.384388 3 C s
Vector 348 Occ=0.000000D+00 E= 9.214887D+00
MO Center= 3.4D-01, 2.0D-01, 2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.444408 4 C s 126 7.222723 5 C s
213 -7.092884 8 C s 68 6.886377 3 C s
155 -6.697108 6 C s 184 6.612885 7 C s
159 2.568731 6 C s 122 2.264677 5 C s
93 -2.116021 4 C s 217 -1.978184 8 C s
Vector 349 Occ=0.000000D+00 E= 1.249273D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 5.259596 10 S s 267 4.533393 10 S s
264 -3.194050 10 S s 160 -3.062780 6 C px
274 2.965800 10 S s 161 2.636071 6 C py
287 -2.522035 10 S dxx 290 -2.519701 10 S dyy
292 -2.520186 10 S dzz 217 -2.455238 8 C s
Vector 350 Occ=0.000000D+00 E= 1.750564D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.388273 7 C s 273 -1.282479 10 S pz
270 1.123238 10 S pz 72 1.102043 3 C s
280 0.915089 10 S pz 217 -0.885012 8 C s
157 0.866870 6 C py 156 0.838193 6 C px
185 0.820030 7 C px 128 0.772126 5 C py
Vector 351 Occ=0.000000D+00 E= 1.761067D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.623750 5 C s 274 -1.325936 10 S s
217 1.197903 8 C s 271 1.049703 10 S px
160 1.021284 6 C px 97 -0.966554 4 C s
268 -0.912344 10 S px 272 0.895299 10 S py
72 -0.878033 3 C s 157 -0.864822 6 C py
Vector 352 Occ=0.000000D+00 E= 1.788746D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.527546 7 C s 155 -3.054097 6 C s
126 2.955804 5 C s 159 -2.877202 6 C s
213 -2.385782 8 C s 217 1.952885 8 C s
97 -1.844496 4 C s 156 1.833361 6 C px
157 -1.687856 6 C py 186 1.682424 7 C py
Vector 353 Occ=0.000000D+00 E= 1.799958D+01
MO Center= -1.5D+00, 1.4D+00, -9.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 6.519147 2 O s 39 6.301986 2 O s
238 3.800381 9 O s 242 3.458386 9 O s
50 -2.890098 2 O dyy 47 -2.856086 2 O dxx
52 -2.866573 2 O dzz 53 -2.538043 2 O dxx
58 -2.501159 2 O dzz 56 -2.425140 2 O dyy
Vector 354 Occ=0.000000D+00 E= 1.814238D+01
MO Center= -1.8D+00, 9.6D-03, -1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.646174 9 O s 238 6.326216 9 O s
213 4.874289 8 C s 39 -4.761945 2 O s
68 -4.443687 3 C s 184 -3.877710 7 C s
35 -3.641474 2 O s 214 3.069841 8 C px
97 3.044942 4 C s 72 -3.001626 3 C s
Vector 355 Occ=0.000000D+00 E= 3.489101D+01
MO Center= 4.1D-01, 1.0D-01, 2.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.317086 5 C s 126 3.212128 5 C s
180 3.175782 7 C s 68 3.102237 3 C s
213 3.116324 8 C s 184 2.934504 7 C s
93 2.737022 4 C s 10 2.628558 1 C s
97 2.523109 4 C s 151 2.255140 6 C s
Vector 356 Occ=0.000000D+00 E= 3.551007D+01
MO Center= -2.4D+00, 1.7D+00, -1.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.650341 1 C s 6 4.584256 1 C s
2 -4.364938 1 C s 27 -3.348568 1 C dyy
29 -3.235111 1 C dzz 24 -3.185700 1 C dxx
18 -2.671230 1 C dxx 21 -2.677804 1 C dyy
23 -2.679724 1 C dzz 1 2.444896 1 C s
Vector 357 Occ=0.000000D+00 E= 3.595653D+01
MO Center= 5.6D-01, -2.1D-01, 3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.797896 5 C s 184 -4.725285 7 C s
122 4.040771 5 C s 180 -4.014946 7 C s
118 -3.166659 5 C s 176 3.087025 7 C s
72 2.672046 3 C s 10 -2.520637 1 C s
201 2.422199 7 C dyy 140 -2.368312 5 C dxx
Vector 358 Occ=0.000000D+00 E= 3.601613D+01
MO Center= -2.0D-01, 5.4D-01, -9.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.944985 8 C s 97 -5.084163 4 C s
93 -3.967236 4 C s 209 3.695197 8 C s
184 -3.444922 7 C s 205 -3.255884 8 C s
89 3.114022 4 C s 126 3.043382 5 C s
114 2.597487 4 C dyy 227 -2.556359 8 C dxx
Vector 359 Occ=0.000000D+00 E= 3.625865D+01
MO Center= -1.2D-01, 6.6D-01, -5.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.549197 3 C s 159 -6.058607 6 C s
64 4.202156 3 C s 155 3.916897 6 C s
60 -3.832968 3 C s 97 -3.417437 4 C s
217 3.363071 8 C s 85 -3.310912 3 C dyy
74 3.056558 3 C py 82 -3.033749 3 C dxx
Vector 360 Occ=0.000000D+00 E= 3.632256D+01
MO Center= 5.8D-01, -2.4D-01, 3.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.175963 6 C s 151 4.954349 6 C s
72 -3.660724 3 C s 147 -3.649115 6 C s
217 3.631731 8 C s 159 -2.686221 6 C s
209 -2.663793 8 C s 172 -2.567093 6 C dyy
169 -2.496142 6 C dxx 93 -2.455147 4 C s
Vector 361 Occ=0.000000D+00 E= 3.666563D+01
MO Center= 6.9D-02, 1.8D-01, 5.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.217631 8 C s 97 4.395575 4 C s
184 -4.144294 7 C s 68 -4.095630 3 C s
126 -3.548670 5 C s 159 -3.233789 6 C s
155 3.215938 6 C s 93 2.999453 4 C s
209 2.854021 8 C s 180 -2.710393 7 C s
Vector 362 Occ=0.000000D+00 E= 6.775661D+01
MO Center= -1.8D+00, 1.8D-01, -1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.578899 9 O s 238 4.229534 9 O s
39 3.649649 2 O s 234 -3.627661 9 O s
35 2.955643 2 O s 31 -2.442350 2 O s
233 2.257276 9 O s 213 2.229730 8 C s
261 -2.215972 9 O dzz 256 -2.204394 9 O dxx
Vector 363 Occ=0.000000D+00 E= 6.852643D+01
MO Center= -1.5D+00, 1.3D+00, -9.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.314351 2 O s 242 -5.604131 9 O s
213 -5.174444 8 C s 68 4.964465 3 C s
35 4.259086 2 O s 184 4.092079 7 C s
31 -3.683078 2 O s 70 -3.500785 3 C py
72 3.357689 3 C s 97 -3.263808 4 C s
Vector 364 Occ=0.000000D+00 E= 1.947622D+02
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 1.950479 10 S s 264 -1.742753 10 S s
262 -1.553833 10 S s 266 1.199218 10 S s
267 1.059218 10 S s 265 0.835859 10 S s
160 -0.743317 6 C px 274 0.729394 10 S s
161 0.640030 6 C py 287 -0.609246 10 S dxx
center of mass
--------------
x = 0.05368316 y = -0.04988468 z = 0.01218243
moments of inertia (a.u.)
------------------
1849.845999454578 898.795155764778 -929.438724547541
898.795155764778 2130.966600969030 508.829101301495
-929.438724547541 508.829101301495 2847.611467494289
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -41.000000 -41.000000 81.000000
1 1 0 0 0.424208 0.241115 0.241115 -0.058022
1 0 1 0 0.635161 0.370594 0.370594 -0.106026
1 0 0 1 0.595702 0.412892 0.412892 -0.230082
2 2 0 0 -65.884568 -454.272413 -454.272413 842.660258
2 1 1 0 1.981412 241.123655 241.123655 -480.265898
2 1 0 1 -6.955601 -254.412839 -254.412839 501.870077
2 0 2 0 -59.746934 -379.946644 -379.946644 700.146354
2 0 1 1 -0.908351 137.510055 137.510055 -275.928462
2 0 0 2 -57.855674 -184.940182 -184.940182 312.024690
Line search:
step= 1.00 grad=-4.6D-06 hess= 1.9D-06 energy= -819.791627 mode=accept
new step= 1.00 predicted energy= -819.791627
--------
Step 9
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.60963912 1.94052056 -1.51090566
2 O 8.0000 -1.36501281 2.15253838 -0.85331084
3 C 6.0000 -0.61668169 1.09290885 -0.35561871
4 C 6.0000 0.49373975 1.47458542 0.37450717
5 C 6.0000 1.38943230 0.54760363 0.92504534
6 C 6.0000 1.13959056 -0.80181419 0.69958434
7 C 6.0000 0.03364388 -1.21231432 -0.03266292
8 C 6.0000 -0.92685094 -0.30605446 -0.59219941
9 O 8.0000 -1.93866782 -0.70745770 -1.25066193
10 S 16.0000 2.34554587 -2.00560559 1.30888934
11 H 1.0000 -2.97906965 2.94501310 -1.73212793
12 H 1.0000 -3.32478343 1.41383230 -0.88047313
13 H 1.0000 -2.49467464 1.37061533 -2.42996053
14 H 1.0000 0.65884717 2.53617911 0.51948040
15 H 1.0000 2.23462692 0.87206834 1.51421204
16 H 1.0000 -0.13736209 -2.26174142 -0.23219969
17 H 1.0000 1.49301452 -2.81564235 1.96236639
Atomic Mass
-----------
C 12.000000
O 15.994910
S 31.972070
H 1.007825
Effective nuclear repulsion energy (a.u.) 566.7404405119
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0580219570 -0.1060261193 -0.2300820544
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 17
No. of electrons : 82
Alpha electrons : 41
Beta electrons : 41
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 368
number of shells: 156
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 17.0 434
S 1.00 88 21.0 590
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 844
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11084E-07
Largest S eigenvalue : 9.15926E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.11D-07 1.84D-06 6.35D-06 9.16D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Time after variat. SCF: 3070.2
Time prior to 1st pass: 3070.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249494
Stack Space remaining (MW): 62.26 62256812
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -819.7916273588 -1.39D+03 6.04D-06 1.15D-07 3097.7
d= 0,ls=0.0,diis 2 -819.7916273081 5.07D-08 4.08D-06 6.25D-07 3125.8
Total DFT energy = -819.791627308148
One electron energy = -2261.681639174032
Coulomb energy = 958.922663753554
Exchange-Corr. energy = -83.773092399603
Nuclear repulsion energy = 566.740440511933
Numeric. integr. density = 81.999931337458
Total iterative time = 55.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-8.871729D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 0.654154 10 S s 262 0.410929 10 S s
Vector 2 Occ=2.000000D+00 E=-1.900396D+01
MO Center= -1.4D+00, 2.2D+00, -8.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552752 2 O s 31 0.463121 2 O s
39 0.044733 2 O s
Vector 3 Occ=2.000000D+00 E=-1.889053D+01
MO Center= -1.9D+00, -7.1D-01, -1.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.552712 9 O s 234 0.463251 9 O s
242 0.047259 9 O s 213 0.026240 8 C s
Vector 4 Occ=2.000000D+00 E=-1.007848D+01
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565260 1 C s 2 0.453123 1 C s
10 0.079650 1 C s 6 0.027185 1 C s
Vector 5 Occ=2.000000D+00 E=-1.006698D+01
MO Center= -6.2D-01, 1.1D+00, -3.6D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564773 3 C s 60 0.452285 3 C s
68 0.063880 3 C s 64 0.031629 3 C s
Vector 6 Occ=2.000000D+00 E=-1.006252D+01
MO Center= -9.3D-01, -3.0D-01, -5.9D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.564779 8 C s 205 0.452499 8 C s
213 0.050481 8 C s 209 0.034544 8 C s
Vector 7 Occ=2.000000D+00 E=-1.005454D+01
MO Center= 1.1D+00, -8.0D-01, 7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565248 6 C s 147 0.452663 6 C s
155 0.051062 6 C s 159 -0.038263 6 C s
151 0.035945 6 C s 217 0.030250 8 C s
Vector 8 Occ=2.000000D+00 E=-1.002073D+01
MO Center= 5.0D-01, 1.5D+00, 3.8D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564104 4 C s 89 0.451867 4 C s
97 0.039818 4 C s 93 0.037434 4 C s
117 0.034466 5 C s 118 0.027705 5 C s
184 0.026987 7 C s
Vector 9 Occ=2.000000D+00 E=-1.001634D+01
MO Center= 1.4D+00, 5.5D-01, 9.2D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564107 5 C s 118 0.451910 5 C s
126 0.045238 5 C s 122 0.037423 5 C s
88 -0.034588 4 C s 89 -0.027601 4 C s
Vector 10 Occ=2.000000D+00 E=-1.000319D+01
MO Center= 3.4D-02, -1.2D+00, -3.3D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565146 7 C s 176 0.452774 7 C s
184 0.040473 7 C s 180 0.036980 7 C s
Vector 11 Occ=2.000000D+00 E=-7.803401D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 0.589677 10 S s 264 0.521145 10 S s
263 -0.320505 10 S s 262 -0.119587 10 S s
266 0.027897 10 S s
Vector 12 Occ=2.000000D+00 E=-5.767045D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.583138 10 S py 273 -0.394143 10 S pz
269 0.311570 10 S py 270 -0.210563 10 S pz
271 0.067313 10 S px 279 0.050987 10 S py
268 0.035910 10 S px 280 -0.034224 10 S pz
Vector 13 Occ=2.000000D+00 E=-5.763465D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.698873 10 S px 268 0.373547 10 S px
272 -0.102477 10 S py 278 0.060385 10 S px
269 -0.054814 10 S py 273 -0.032569 10 S pz
Vector 14 Occ=2.000000D+00 E=-5.757550D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.586432 10 S pz 272 0.386610 10 S py
270 0.313577 10 S pz 269 0.206747 10 S py
271 0.083981 10 S px 280 0.049020 10 S pz
268 0.044921 10 S px 279 0.032482 10 S py
Vector 15 Occ=2.000000D+00 E=-9.046616D-01
MO Center= -1.4D+00, 1.9D+00, -8.6D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.504134 2 O s 39 0.329684 2 O s
31 -0.169249 2 O s 64 0.124465 3 C s
6 0.112393 1 C s 30 -0.109579 2 O s
68 0.095558 3 C s 97 -0.067018 4 C s
37 -0.064806 2 O py 209 0.063673 8 C s
Vector 16 Occ=2.000000D+00 E=-8.086643D-01
MO Center= -1.6D+00, -5.2D-01, -1.0D+00, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.457799 9 O s 242 0.363284 9 O s
209 0.203169 8 C s 213 0.162409 8 C s
234 -0.159124 9 O s 233 -0.103171 9 O s
68 -0.096615 3 C s 205 -0.096430 8 C s
180 0.084761 7 C s 39 -0.082610 2 O s
Vector 17 Occ=2.000000D+00 E=-6.963536D-01
MO Center= 7.3D-01, -1.5D-01, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.280426 6 C s 122 0.226164 5 C s
93 0.198488 4 C s 266 0.189746 10 S s
180 0.165334 7 C s 64 0.133621 3 C s
265 -0.105836 10 S s 242 -0.103815 9 O s
147 -0.101916 6 C s 238 -0.099539 9 O s
Vector 18 Occ=2.000000D+00 E=-6.328207D-01
MO Center= 5.7D-01, -1.1D-01, 4.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.365362 10 S s 93 -0.217754 4 C s
64 -0.208681 3 C s 265 -0.199095 10 S s
267 0.170210 10 S s 151 0.162106 6 C s
6 0.139576 1 C s 68 -0.126690 3 C s
264 -0.122697 10 S s 155 0.088563 6 C s
Vector 19 Occ=2.000000D+00 E=-5.788053D-01
MO Center= -3.5D-01, 4.5D-01, -1.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.337795 10 S s 6 -0.287870 1 C s
265 -0.181268 10 S s 267 0.159981 10 S s
122 -0.156820 5 C s 64 0.136233 3 C s
36 0.112999 2 O px 264 -0.111533 10 S s
2 0.103187 1 C s 10 -0.100832 1 C s
Vector 20 Occ=2.000000D+00 E=-5.655473D-01
MO Center= 2.9D-01, -2.2D-01, 1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.302251 7 C s 122 -0.224391 5 C s
209 0.191691 8 C s 93 -0.176344 4 C s
184 0.165948 7 C s 238 -0.139964 9 O s
242 -0.130108 9 O s 266 -0.128666 10 S s
176 -0.114053 7 C s 97 -0.105799 4 C s
Vector 21 Occ=2.000000D+00 E=-5.186066D-01
MO Center= -5.3D-01, 5.8D-01, -2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.266249 1 C s 266 0.232161 10 S s
64 0.175837 3 C s 151 -0.174373 6 C s
35 -0.172805 2 O s 122 -0.142493 5 C s
39 -0.131526 2 O s 93 0.124869 4 C s
265 -0.122521 10 S s 209 0.112267 8 C s
Vector 22 Occ=2.000000D+00 E=-4.492933D-01
MO Center= 1.1D-02, 3.4D-01, 2.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.223813 4 C s 180 0.197085 7 C s
64 -0.156706 3 C s 209 -0.146199 8 C s
211 -0.129944 8 C py 122 -0.111064 5 C s
66 0.106313 3 C py 97 0.104989 4 C s
330 0.103966 14 H s 124 0.090799 5 C py
Vector 23 Occ=2.000000D+00 E=-4.200840D-01
MO Center= -2.7D-01, 2.9D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.221925 6 C s 209 -0.201071 8 C s
266 -0.128793 10 S s 122 -0.125818 5 C s
64 0.120401 3 C s 6 0.116111 1 C s
181 0.113765 7 C px 238 0.106631 9 O s
36 0.103151 2 O px 66 0.099065 3 C py
Vector 24 Occ=2.000000D+00 E=-3.692161D-01
MO Center= -4.0D-01, 8.5D-01, -2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.131022 2 O px 37 -0.126210 2 O py
340 0.126726 15 H s 122 0.107473 5 C s
41 -0.106131 2 O py 184 0.103640 7 C s
65 -0.100136 3 C px 40 0.097156 2 O px
151 -0.097049 6 C s 339 0.096619 15 H s
Vector 25 Occ=2.000000D+00 E=-3.386630D-01
MO Center= -4.9D-01, 6.6D-01, -2.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.123311 2 O py 8 0.118539 1 C py
181 -0.113364 7 C px 211 -0.113106 8 C py
124 -0.110400 5 C py 300 0.108015 11 H s
152 0.106662 6 C px 41 0.103362 2 O py
94 -0.102632 4 C px 159 0.099354 6 C s
Vector 26 Occ=2.000000D+00 E=-3.208653D-01
MO Center= 7.2D-01, -2.9D-01, 5.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 0.207087 10 S py 283 -0.147847 10 S pz
360 -0.142830 17 H s 153 -0.128889 6 C py
95 0.123628 4 C py 279 0.116160 10 S py
213 0.111401 8 C s 330 0.102600 14 H s
359 -0.095226 17 H s 122 -0.094403 5 C s
Vector 27 Occ=2.000000D+00 E=-3.171936D-01
MO Center= -2.1D+00, 1.7D+00, -1.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.223608 1 C pz 38 0.176088 2 O pz
5 0.157723 1 C pz 42 0.152261 2 O pz
320 -0.143517 13 H s 310 0.139700 12 H s
13 0.131138 1 C pz 36 -0.128050 2 O px
34 0.120403 2 O pz 319 -0.111063 13 H s
Vector 28 Occ=2.000000D+00 E=-2.857589D-01
MO Center= -9.4D-01, 8.9D-01, -5.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190705 1 C py 300 0.161617 11 H s
4 0.135680 1 C py 299 0.123530 11 H s
12 0.115254 1 C py 211 0.113825 8 C py
301 0.097368 11 H s 181 0.096202 7 C px
281 -0.093688 10 S px 266 -0.092378 10 S s
Vector 29 Occ=2.000000D+00 E=-2.771698D-01
MO Center= 7.9D-02, 1.9D-01, 5.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.180280 7 C py 95 0.166125 4 C py
64 -0.150849 3 C s 209 0.150581 8 C s
350 -0.138841 16 H s 330 0.134736 14 H s
178 0.126972 7 C py 186 0.123030 7 C py
91 0.117032 4 C py 349 -0.117263 16 H s
Vector 30 Occ=2.000000D+00 E=-2.588573D-01
MO Center= 8.6D-01, -7.0D-02, 5.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.165832 10 S px 266 0.163211 10 S s
267 0.162425 10 S s 283 -0.145726 10 S pz
360 -0.134606 17 H s 94 0.132604 4 C px
125 -0.124667 5 C pz 95 -0.110955 4 C py
124 0.098673 5 C py 154 -0.094565 6 C pz
Vector 31 Occ=2.000000D+00 E=-2.447518D-01
MO Center= -2.4D-01, -5.0D-01, -1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.187407 9 O s 239 -0.157916 9 O px
238 0.156135 9 O s 210 0.150462 8 C px
182 0.138144 7 C py 123 0.122463 5 C px
241 -0.121236 9 O pz 243 -0.119012 9 O px
281 0.116675 10 S px 235 -0.112580 9 O px
Vector 32 Occ=2.000000D+00 E=-2.301143D-01
MO Center= -4.4D-01, 2.8D-01, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.149005 8 C pz 96 0.119711 4 C pz
9 -0.117646 1 C pz 67 0.116365 3 C pz
65 -0.101965 3 C px 208 0.098274 8 C pz
360 -0.097148 17 H s 38 0.087891 2 O pz
266 0.087513 10 S s 5 -0.085078 1 C pz
Vector 33 Occ=2.000000D+00 E=-2.105220D-01
MO Center= -3.6D-01, 4.6D-01, -2.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.273229 3 C s 217 -0.188917 8 C s
281 0.176732 10 S px 37 -0.154499 2 O py
153 0.145493 6 C py 41 -0.139296 2 O py
8 0.121510 1 C py 124 -0.120107 5 C py
242 0.118310 9 O s 188 -0.117608 7 C s
Vector 34 Occ=2.000000D+00 E=-2.017735D-01
MO Center= 3.7D-01, -7.1D-01, 1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.246922 10 S px 159 -0.162351 6 C s
210 -0.136712 8 C px 278 0.137164 10 S px
282 -0.134497 10 S py 239 0.130169 9 O px
217 0.123678 8 C s 284 0.123934 10 S px
242 -0.118850 9 O s 154 -0.113859 6 C pz
Vector 35 Occ=2.000000D+00 E=-1.899049D-01
MO Center= -9.8D-01, 9.3D-01, -6.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.278453 3 C s 217 0.272092 8 C s
37 0.257469 2 O py 41 0.232062 2 O py
33 0.177922 2 O py 159 -0.157242 6 C s
39 0.154448 2 O s 188 0.153098 7 C s
211 0.132588 8 C py 66 -0.129632 3 C py
Vector 36 Occ=2.000000D+00 E=-1.775748D-01
MO Center= -1.0D+00, 7.6D-01, -6.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.244688 2 O pz 42 0.230074 2 O pz
34 0.168096 2 O pz 241 -0.126599 9 O pz
159 -0.125294 6 C s 245 -0.110948 9 O pz
320 0.109363 13 H s 36 -0.107979 2 O px
217 0.103965 8 C s 281 -0.103198 10 S px
Vector 37 Occ=2.000000D+00 E=-1.630663D-01
MO Center= 1.4D-01, -4.8D-01, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.176388 9 O pz 245 0.160794 9 O pz
159 -0.159651 6 C s 212 0.143740 8 C pz
283 -0.137168 10 S pz 125 -0.133420 5 C pz
239 -0.128043 9 O px 237 0.121258 9 O pz
154 -0.113445 6 C pz 243 -0.111122 9 O px
Vector 38 Occ=2.000000D+00 E=-1.216516D-01
MO Center= 1.5D+00, -9.5D-01, 9.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.512127 6 C s 283 0.381215 10 S pz
101 -0.276151 4 C s 132 0.263286 5 C py
282 0.256914 10 S py 286 0.247294 10 S pz
217 -0.232719 8 C s 280 0.188780 10 S pz
102 -0.187585 4 C px 285 0.181743 10 S py
Vector 39 Occ=2.000000D+00 E=-7.630736D-02
MO Center= 4.4D-01, -1.7D-01, 2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.356493 6 C s 217 -0.216947 8 C s
101 -0.206876 4 C s 102 -0.207153 4 C px
283 0.190060 10 S pz 132 0.188772 5 C py
96 0.164039 4 C pz 183 -0.162360 7 C pz
274 0.157149 10 S s 154 -0.152153 6 C pz
Vector 40 Occ=2.000000D+00 E=-6.091487D-02
MO Center= -1.6D+00, -5.3D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.438374 3 C s 217 -0.439221 8 C s
240 -0.363810 9 O py 244 -0.363666 9 O py
159 0.330416 6 C s 188 -0.259173 7 C s
236 -0.254959 9 O py 219 -0.164958 8 C py
215 0.158624 8 C py 248 -0.116420 9 O py
Vector 41 Occ=2.000000D+00 E=-2.078722D-02
MO Center= -4.8D-01, 1.5D-02, -3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 0.251091 10 S s 241 -0.210403 9 O pz
245 -0.204194 9 O pz 160 -0.201858 6 C px
161 0.177038 6 C py 73 -0.173548 3 C px
125 -0.151396 5 C pz 129 -0.151183 5 C pz
187 0.149655 7 C pz 67 0.148262 3 C pz
Vector 42 Occ=0.000000D+00 E= 9.442656D-02
MO Center= 6.3D-01, -5.2D-01, 1.1D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.661488 6 C s 274 5.550559 10 S s
217 -4.993968 8 C s 14 3.833307 1 C s
74 -3.316738 3 C py 161 3.022078 6 C py
160 -2.882456 6 C px 342 -2.607337 15 H s
103 2.567214 4 C py 72 2.260691 3 C s
Vector 43 Occ=0.000000D+00 E= 9.732788D-02
MO Center= -1.9D+00, 1.5D+00, -6.3D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.427122 1 C s 302 -3.026295 11 H s
274 -2.540030 10 S s 72 -2.360869 3 C s
217 1.604485 8 C s 362 1.581966 17 H s
332 -1.373805 14 H s 103 1.332380 4 C py
188 1.205164 7 C s 219 1.019999 8 C py
Vector 44 Occ=0.000000D+00 E= 1.076557D-01
MO Center= 1.5D+00, 1.8D+00, 1.2D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.312614 3 C s 217 -6.436955 8 C s
159 5.846058 6 C s 342 -4.402722 15 H s
332 -3.738847 14 H s 103 3.342677 4 C py
131 3.296963 5 C px 188 -3.119155 7 C s
160 -2.671794 6 C px 74 -2.580111 3 C py
Vector 45 Occ=0.000000D+00 E= 1.229728D-01
MO Center= 2.3D+00, -2.1D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 3.199750 10 S s 342 -2.556819 15 H s
275 -1.700696 10 S px 131 1.654645 5 C px
188 -1.620251 7 C s 276 1.557156 10 S py
217 -1.501507 8 C s 132 1.393453 5 C py
352 1.341430 16 H s 133 1.269970 5 C pz
Vector 46 Occ=0.000000D+00 E= 1.282346D-01
MO Center= -9.5D-01, 1.7D+00, -3.6D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.877798 1 C s 342 -4.448557 15 H s
332 4.189370 14 H s 274 -3.862077 10 S s
302 3.525245 11 H s 159 3.420875 6 C s
73 3.008736 3 C px 16 -2.892177 1 C py
312 -2.887444 12 H s 131 2.523115 5 C px
Vector 47 Occ=0.000000D+00 E= 1.318482D-01
MO Center= 3.1D-01, -1.1D+00, -2.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.325227 6 C s 352 -6.061325 16 H s
190 -5.432536 7 C py 103 4.553586 4 C py
274 4.497173 10 S s 161 4.393215 6 C py
332 -3.923600 14 H s 342 3.669953 15 H s
217 -3.394820 8 C s 131 -3.136342 5 C px
Vector 48 Occ=0.000000D+00 E= 1.377769D-01
MO Center= -1.5D+00, 8.0D-01, 6.7D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.705002 6 C s 274 -4.331520 10 S s
302 -4.085134 11 H s 312 4.064460 12 H s
332 3.460738 14 H s 16 2.572016 1 C py
14 -2.266616 1 C s 160 2.200289 6 C px
103 -2.177286 4 C py 352 -2.171457 16 H s
Vector 49 Occ=0.000000D+00 E= 1.424396D-01
MO Center= -2.2D+00, 9.7D-01, -2.4D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 4.759161 13 H s 159 2.427153 6 C s
312 -2.157888 12 H s 274 -2.032730 10 S s
302 -1.915212 11 H s 14 -1.714670 1 C s
72 1.713600 3 C s 332 1.627973 14 H s
217 -1.433256 8 C s 16 1.276954 1 C py
Vector 50 Occ=0.000000D+00 E= 1.502973D-01
MO Center= 1.5D+00, -6.2D-01, 1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.849856 5 C px 342 -1.415721 15 H s
275 1.199831 10 S px 332 1.171944 14 H s
322 1.114866 13 H s 72 0.979328 3 C s
160 -0.970765 6 C px 103 -0.787709 4 C py
104 0.703631 4 C pz 73 0.653214 3 C px
Vector 51 Occ=0.000000D+00 E= 1.543922D-01
MO Center= 7.8D-01, -1.3D+00, 2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.842470 6 C s 352 -6.433996 16 H s
274 5.256089 10 S s 190 -4.704738 7 C py
161 4.412620 6 C py 132 4.365981 5 C py
101 -4.268591 4 C s 130 4.239891 5 C s
102 -3.700341 4 C px 160 -3.511533 6 C px
Vector 52 Occ=0.000000D+00 E= 1.608870D-01
MO Center= -9.7D-01, 1.3D+00, -4.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.056105 3 C s 217 -4.926407 8 C s
14 -2.820048 1 C s 188 -2.760528 7 C s
101 2.483780 4 C s 332 2.395645 14 H s
73 -2.110414 3 C px 15 -2.043739 1 C px
130 -1.912019 5 C s 131 1.918747 5 C px
Vector 53 Occ=0.000000D+00 E= 1.709444D-01
MO Center= 8.1D-01, -5.4D-01, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.000752 10 S s 161 5.521098 6 C py
160 -5.466438 6 C px 217 -4.437137 8 C s
162 -3.479737 6 C pz 342 -3.311817 15 H s
188 -2.718121 7 C s 133 2.123719 5 C pz
190 -1.996072 7 C py 72 1.945961 3 C s
Vector 54 Occ=0.000000D+00 E= 1.804149D-01
MO Center= 1.9D+00, -1.0D+00, 1.3D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.571190 8 C s 342 6.517637 15 H s
274 -5.150923 10 S s 160 5.040683 6 C px
159 -4.811751 6 C s 188 4.558337 7 C s
72 -4.509354 3 C s 131 -4.085362 5 C px
332 -3.830076 14 H s 132 -3.391181 5 C py
Vector 55 Occ=0.000000D+00 E= 1.903599D-01
MO Center= 5.5D-01, -1.6D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.006372 8 C s 74 7.920411 3 C py
159 -6.495682 6 C s 14 -5.385973 1 C s
103 -5.375136 4 C py 274 -4.485160 10 S s
161 -4.283480 6 C py 160 4.253709 6 C px
131 -3.861184 5 C px 188 3.848129 7 C s
Vector 56 Occ=0.000000D+00 E= 1.916489D-01
MO Center= -1.0D-01, 5.0D-01, 5.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.433317 10 S s 161 6.342143 6 C py
160 -4.832396 6 C px 72 -4.120758 3 C s
159 -3.433545 6 C s 275 -3.255596 10 S px
312 -3.046518 12 H s 101 -2.837864 4 C s
322 2.753798 13 H s 162 -2.218587 6 C pz
Vector 57 Occ=0.000000D+00 E= 2.017995D-01
MO Center= -4.3D-01, 2.0D-01, -3.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 17.627126 10 S s 159 -10.392485 6 C s
161 7.037838 6 C py 160 -5.740723 6 C px
162 -4.258839 6 C pz 275 -4.137767 10 S px
362 -3.976290 17 H s 74 3.561264 3 C py
322 -3.559601 13 H s 312 3.454936 12 H s
Vector 58 Occ=0.000000D+00 E= 2.075576D-01
MO Center= 1.1D+00, -7.0D-01, 9.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 18.217161 10 S s 217 -10.502246 8 C s
160 -8.993727 6 C px 161 7.849258 6 C py
188 -7.049119 7 C s 72 6.145836 3 C s
162 -5.243234 6 C pz 275 -4.963108 10 S px
362 -4.076252 17 H s 74 -3.298772 3 C py
Vector 59 Occ=0.000000D+00 E= 2.128226D-01
MO Center= -7.0D-01, 1.6D-01, -2.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.957579 8 C s 72 -9.143490 3 C s
188 6.503557 7 C s 219 5.519752 8 C py
74 4.691535 3 C py 159 -4.700205 6 C s
302 -3.963031 11 H s 274 -3.870422 10 S s
130 3.448203 5 C s 131 -2.854962 5 C px
Vector 60 Occ=0.000000D+00 E= 2.165822D-01
MO Center= 6.4D-01, 1.5D+00, 6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.397889 6 C s 217 -26.977587 8 C s
72 22.269322 3 C s 74 -13.729782 3 C py
188 -12.375856 7 C s 103 9.432391 4 C py
160 -8.145725 6 C px 342 -6.440811 15 H s
219 -6.392674 8 C py 14 6.157585 1 C s
Vector 61 Occ=0.000000D+00 E= 2.190708D-01
MO Center= -2.9D-01, -2.4D-01, 5.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.187504 8 C s 159 -12.816266 6 C s
72 -9.965085 3 C s 274 -9.520709 10 S s
188 9.222375 7 C s 160 7.376070 6 C px
74 6.858334 3 C py 161 -5.558267 6 C py
14 5.366175 1 C s 219 5.218446 8 C py
Vector 62 Occ=0.000000D+00 E= 2.229840D-01
MO Center= 6.6D-01, 5.0D-02, -3.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.955979 6 C s 217 -13.767194 8 C s
274 12.272955 10 S s 14 12.065381 1 C s
101 -11.852341 4 C s 132 10.266033 5 C py
74 -10.103596 3 C py 102 -9.770392 4 C px
161 8.063773 6 C py 160 -6.732923 6 C px
Vector 63 Occ=0.000000D+00 E= 2.294323D-01
MO Center= -8.9D-01, -1.2D-02, -5.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.737955 1 C s 217 6.350883 8 C s
159 -5.255471 6 C s 72 -5.036135 3 C s
103 -4.285040 4 C py 322 -3.936764 13 H s
246 -3.498864 9 O s 332 3.501045 14 H s
218 -3.349429 8 C px 342 3.203169 15 H s
Vector 64 Occ=0.000000D+00 E= 2.362934D-01
MO Center= 6.0D-02, 3.8D-01, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.659217 6 C s 217 -14.512489 8 C s
74 -7.729353 3 C py 132 5.917194 5 C py
72 5.789851 3 C s 188 -5.816937 7 C s
101 -5.557558 4 C s 131 -4.705926 5 C px
73 -3.835916 3 C px 312 3.748631 12 H s
Vector 65 Occ=0.000000D+00 E= 2.413448D-01
MO Center= -2.9D-01, -6.7D-01, 4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.236388 6 C s 217 -8.752910 8 C s
74 -8.694736 3 C py 190 -8.115257 7 C py
352 -7.945118 16 H s 274 5.614637 10 S s
101 -4.591521 4 C s 132 3.779918 5 C py
189 -3.492063 7 C px 161 3.454833 6 C py
Vector 66 Occ=0.000000D+00 E= 2.478977D-01
MO Center= 4.2D-01, 8.5D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.310232 6 C s 101 -6.455940 4 C s
131 -5.989267 5 C px 103 5.631933 4 C py
14 -5.025029 1 C s 132 4.757598 5 C py
104 -4.650955 4 C pz 217 -4.607970 8 C s
332 -3.860423 14 H s 73 -3.602874 3 C px
Vector 67 Occ=0.000000D+00 E= 2.500721D-01
MO Center= -4.1D-01, 1.2D+00, 2.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.840443 10 S s 14 -12.600646 1 C s
72 9.870495 3 C s 217 -9.381593 8 C s
161 9.232486 6 C py 160 -8.917606 6 C px
73 -8.539853 3 C px 103 6.993433 4 C py
342 6.790876 15 H s 188 -5.867866 7 C s
Vector 68 Occ=0.000000D+00 E= 2.555834D-01
MO Center= 2.3D-01, -1.4D-01, -6.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.274463 6 C s 72 -9.044712 3 C s
101 -8.852795 4 C s 132 8.737721 5 C py
160 7.688821 6 C px 274 -7.565794 10 S s
190 7.358971 7 C py 352 6.571908 16 H s
162 5.691438 6 C pz 161 -5.474541 6 C py
Vector 69 Occ=0.000000D+00 E= 2.613759D-01
MO Center= -8.7D-01, 7.1D-01, -2.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.499601 3 C s 14 -7.881624 1 C s
16 6.367693 1 C py 302 -6.273471 11 H s
103 -5.598815 4 C py 332 5.576649 14 H s
352 -5.393210 16 H s 131 5.129927 5 C px
217 -5.118160 8 C s 101 4.854201 4 C s
Vector 70 Occ=0.000000D+00 E= 2.679270D-01
MO Center= 2.1D-01, 5.2D-01, 1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.000942 3 C s 159 -42.536438 6 C s
101 36.385551 4 C s 130 -27.894901 5 C s
132 -27.618144 5 C py 102 25.201937 4 C px
188 -14.648816 7 C s 104 14.322782 4 C pz
131 11.739907 5 C px 160 -11.736576 6 C px
Vector 71 Occ=0.000000D+00 E= 2.722545D-01
MO Center= 2.6D-01, -5.3D-01, 6.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.676255 3 C s 217 -18.576183 8 C s
274 12.658172 10 S s 188 -11.907676 7 C s
101 6.961331 4 C s 130 -6.713552 5 C s
161 6.494288 6 C py 190 -6.456745 7 C py
162 -6.185704 6 C pz 160 -5.780209 6 C px
Vector 72 Occ=0.000000D+00 E= 2.777806D-01
MO Center= -6.5D-01, 1.0D+00, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.516869 6 C s 217 -27.431488 8 C s
132 15.203692 5 C py 72 12.721405 3 C s
101 -11.951319 4 C s 188 -11.691118 7 C s
102 -10.920816 4 C px 274 8.669741 10 S s
73 -8.486882 3 C px 104 -7.756229 4 C pz
Vector 73 Occ=0.000000D+00 E= 2.795268D-01
MO Center= 1.3D-01, -7.1D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.980454 3 C s 217 -8.652107 8 C s
160 -7.257538 6 C px 188 -5.135250 7 C s
274 5.066720 10 S s 190 -4.230815 7 C py
352 -4.096698 16 H s 101 3.382372 4 C s
161 3.215016 6 C py 322 -3.170469 13 H s
Vector 74 Occ=0.000000D+00 E= 2.864540D-01
MO Center= -1.0D-01, 2.4D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.881584 3 C s 217 -12.074300 8 C s
188 -8.324883 7 C s 130 -7.022058 5 C s
75 -6.819319 3 C pz 104 6.514541 4 C pz
274 6.326078 10 S s 219 -5.680545 8 C py
190 4.473404 7 C py 101 4.196212 4 C s
Vector 75 Occ=0.000000D+00 E= 2.907079D-01
MO Center= -9.5D-01, 7.9D-01, -5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.194890 3 C s 217 -18.216809 8 C s
188 -10.385496 7 C s 130 -8.685485 5 C s
132 -7.795064 5 C py 74 -7.543421 3 C py
101 7.483394 4 C s 159 6.615194 6 C s
219 -6.342668 8 C py 14 4.835316 1 C s
Vector 76 Occ=0.000000D+00 E= 2.980979D-01
MO Center= -7.4D-03, 5.4D-01, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.197445 6 C s 72 16.447366 3 C s
101 11.823084 4 C s 130 -10.100389 5 C s
103 -9.879449 4 C py 219 -7.844443 8 C py
74 7.066405 3 C py 160 -6.827428 6 C px
102 6.626550 4 C px 274 6.082025 10 S s
Vector 77 Occ=0.000000D+00 E= 3.033890D-01
MO Center= -1.0D+00, 3.2D-01, -4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 6.984249 8 C pz 162 6.265710 6 C pz
191 -6.257815 7 C pz 75 -6.101350 3 C pz
104 5.047923 4 C pz 322 4.960901 13 H s
274 -4.925904 10 S s 73 4.574935 3 C px
132 -4.199680 5 C py 190 -3.793299 7 C py
Vector 78 Occ=0.000000D+00 E= 3.147141D-01
MO Center= -8.5D-01, 1.3D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.127997 3 C s 217 -5.925333 8 C s
274 4.628976 10 S s 220 -4.220241 8 C pz
188 -4.185654 7 C s 219 -3.319931 8 C py
130 -3.023591 5 C s 160 -2.693014 6 C px
191 2.586453 7 C pz 101 2.155009 4 C s
Vector 79 Occ=0.000000D+00 E= 3.185199D-01
MO Center= 1.0D-01, -1.9D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 57.045637 3 C s 101 31.240141 4 C s
217 -28.906614 8 C s 130 -23.343270 5 C s
132 -20.905627 5 C py 188 -18.285383 7 C s
274 -17.286155 10 S s 219 -17.073377 8 C py
102 14.731903 4 C px 161 -12.712620 6 C py
Vector 80 Occ=0.000000D+00 E= 3.346407D-01
MO Center= -1.6D-01, 3.6D-01, -3.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 39.668145 6 C s 217 -21.217557 8 C s
274 -15.036580 10 S s 132 13.185635 5 C py
101 -12.069812 4 C s 74 -11.481308 3 C py
102 -11.243333 4 C px 104 -8.734369 4 C pz
160 8.597608 6 C px 188 -7.588785 7 C s
Vector 81 Occ=0.000000D+00 E= 3.433627D-01
MO Center= -8.5D-01, 6.1D-01, -5.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 40.425412 8 C s 72 -31.326427 3 C s
159 -28.673819 6 C s 188 20.904911 7 C s
74 19.101488 3 C py 130 9.574883 5 C s
219 9.607207 8 C py 160 7.801150 6 C px
14 -7.081040 1 C s 191 5.253515 7 C pz
Vector 82 Occ=0.000000D+00 E= 3.501905D-01
MO Center= -1.2D+00, 5.6D-01, -5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 35.416960 6 C s 101 -22.671679 4 C s
102 -19.942450 4 C px 132 19.599036 5 C py
130 19.087355 5 C s 72 -17.020042 3 C s
161 13.226687 6 C py 104 -11.573802 4 C pz
218 -11.519515 8 C px 74 -9.207827 3 C py
Vector 83 Occ=0.000000D+00 E= 3.559083D-01
MO Center= -1.5D-01, 9.4D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 51.011658 6 C s 217 -43.757844 8 C s
74 -31.427770 3 C py 274 25.617111 10 S s
102 -23.554303 4 C px 101 -22.820202 4 C s
161 20.969602 6 C py 132 20.724991 5 C py
188 -20.413550 7 C s 103 19.248209 4 C py
Vector 84 Occ=0.000000D+00 E= 3.637683D-01
MO Center= 3.7D-01, 1.3D-01, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 30.309957 10 S s 72 24.734517 3 C s
160 -22.229008 6 C px 217 -17.885890 8 C s
159 -16.513482 6 C s 188 -15.320338 7 C s
162 -14.475653 6 C pz 161 13.815581 6 C py
130 -11.909014 5 C s 73 -10.647522 3 C px
Vector 85 Occ=0.000000D+00 E= 3.860748D-01
MO Center= -5.7D-01, 1.0D+00, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.386822 3 C s 217 -28.761976 8 C s
159 16.618317 6 C s 188 -15.210920 7 C s
73 -11.410508 3 C px 160 -11.121066 6 C px
274 8.332821 10 S s 74 -8.135935 3 C py
161 7.636783 6 C py 162 -7.468324 6 C pz
Vector 86 Occ=0.000000D+00 E= 3.888468D-01
MO Center= 9.5D-01, -1.2D-01, 5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.978257 6 C s 217 -14.028122 8 C s
14 -9.935386 1 C s 103 8.739562 4 C py
72 7.827708 3 C s 102 -6.881977 4 C px
74 -6.119007 3 C py 132 5.999954 5 C py
130 5.510055 5 C s 101 -4.535823 4 C s
Vector 87 Occ=0.000000D+00 E= 4.019853D-01
MO Center= -6.8D-01, 2.0D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.643885 1 C s 72 -13.133513 3 C s
159 12.150795 6 C s 73 10.817824 3 C px
132 9.662160 5 C py 274 -9.582924 10 S s
101 -8.893524 4 C s 160 7.664871 6 C px
74 -7.542258 3 C py 102 -7.577834 4 C px
Vector 88 Occ=0.000000D+00 E= 4.048835D-01
MO Center= -1.5D-01, 3.6D-01, -3.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.482458 8 C s 274 -23.719726 10 S s
159 -19.372108 6 C s 160 15.268372 6 C px
161 -13.246435 6 C py 188 12.291056 7 C s
72 -11.727848 3 C s 132 -10.730250 5 C py
162 9.415468 6 C pz 102 8.647230 4 C px
Vector 89 Occ=0.000000D+00 E= 4.070428D-01
MO Center= -7.2D-01, 9.7D-01, -4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 10.506294 10 S s 161 7.534559 6 C py
160 -6.925201 6 C px 217 -4.890988 8 C s
101 -4.387034 4 C s 190 -3.971943 7 C py
132 3.158030 5 C py 130 3.102141 5 C s
162 -3.051366 6 C pz 159 2.836695 6 C s
Vector 90 Occ=0.000000D+00 E= 4.157823D-01
MO Center= -9.9D-02, -2.8D-01, -7.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.778355 3 C s 101 16.903420 4 C s
217 -13.441585 8 C s 130 -13.063763 5 C s
14 -12.037711 1 C s 188 -11.483128 7 C s
132 -11.068026 5 C py 131 9.909308 5 C px
219 -9.952082 8 C py 160 -9.425577 6 C px
Vector 91 Occ=0.000000D+00 E= 4.182988D-01
MO Center= 4.4D-03, 8.2D-01, -3.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.051076 6 C s 217 -23.621656 8 C s
72 14.293891 3 C s 74 -12.577782 3 C py
132 12.446857 5 C py 188 -11.116266 7 C s
102 -10.197274 4 C px 332 7.446461 14 H s
103 -6.797410 4 C py 104 -6.704365 4 C pz
Vector 92 Occ=0.000000D+00 E= 4.324980D-01
MO Center= 8.6D-01, 6.8D-01, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.502678 3 C s 217 -17.636193 8 C s
188 -10.477955 7 C s 159 8.175694 6 C s
103 7.945392 4 C py 274 7.467411 10 S s
130 -6.788060 5 C s 74 -6.678885 3 C py
73 -6.129593 3 C px 332 -5.497618 14 H s
Vector 93 Occ=0.000000D+00 E= 4.368921D-01
MO Center= 1.2D+00, -5.1D-01, 8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.591988 10 S s 72 10.164276 3 C s
217 -9.451094 8 C s 160 -9.373298 6 C px
161 7.803928 6 C py 73 -6.874163 3 C px
103 5.553876 4 C py 75 -5.224744 3 C pz
188 -5.130196 7 C s 97 4.847277 4 C s
Vector 94 Occ=0.000000D+00 E= 4.402078D-01
MO Center= 9.1D-01, -3.6D-01, 4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.290026 6 C s 72 16.609054 3 C s
101 15.560318 4 C s 102 12.309087 4 C px
132 -11.706600 5 C py 274 -11.043623 10 S s
130 -10.434378 5 C s 161 -8.889890 6 C py
104 7.294016 4 C pz 103 -6.812157 4 C py
Vector 95 Occ=0.000000D+00 E= 4.594670D-01
MO Center= -1.6D+00, -1.2D-01, -1.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.203076 3 C s 217 -19.817764 8 C s
14 14.625066 1 C s 188 -13.785746 7 C s
130 -12.039235 5 C s 101 11.752371 4 C s
160 -10.504045 6 C px 132 -9.550470 5 C py
274 9.240934 10 S s 219 -9.078578 8 C py
Vector 96 Occ=0.000000D+00 E= 4.639177D-01
MO Center= 5.5D-01, -5.5D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.167871 3 C s 101 16.660878 4 C s
130 -15.048938 5 C s 217 -14.503298 8 C s
188 -11.814925 7 C s 132 -11.035023 5 C py
102 10.739199 4 C px 159 -9.961094 6 C s
219 -9.537076 8 C py 104 7.058052 4 C pz
Vector 97 Occ=0.000000D+00 E= 4.648993D-01
MO Center= -1.5D+00, 2.4D-01, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.454012 6 C s 103 5.295391 4 C py
73 -4.860455 3 C px 217 -4.824541 8 C s
220 -4.399486 8 C pz 161 3.864456 6 C py
104 -3.792084 4 C pz 101 -3.618199 4 C s
130 3.595775 5 C s 102 -2.762557 4 C px
Vector 98 Occ=0.000000D+00 E= 4.792249D-01
MO Center= -5.4D-01, -5.1D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.880101 6 C s 217 -20.236947 8 C s
161 13.889020 6 C py 103 13.289488 4 C py
190 -11.432416 7 C py 74 -10.639428 3 C py
274 9.071385 10 S s 352 -8.321779 16 H s
72 8.239556 3 C s 188 -7.285808 7 C s
Vector 99 Occ=0.000000D+00 E= 4.831736D-01
MO Center= -3.8D-01, 4.2D-02, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.557421 3 C s 101 11.360667 4 C s
43 -7.720253 2 O s 190 -5.293156 7 C py
130 -5.173759 5 C s 132 -5.056847 5 C py
102 4.800731 4 C px 10 4.630586 1 C s
352 -4.226044 16 H s 161 -4.066069 6 C py
Vector 100 Occ=0.000000D+00 E= 4.856834D-01
MO Center= -1.7D-01, -4.3D-01, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.494613 3 C s 217 -20.463173 8 C s
159 13.395517 6 C s 188 -11.126237 7 C s
274 -11.077714 10 S s 74 -10.457177 3 C py
101 10.333242 4 C s 130 -6.643080 5 C s
131 6.624835 5 C px 43 -5.017096 2 O s
Vector 101 Occ=0.000000D+00 E= 4.932421D-01
MO Center= -3.1D-02, 2.8D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.993375 8 C s 159 17.196971 6 C s
43 -10.142242 2 O s 188 -9.722911 7 C s
72 8.354115 3 C s 160 -8.260935 6 C px
274 7.891042 10 S s 132 6.967877 5 C py
101 -5.839807 4 C s 219 -5.237669 8 C py
Vector 102 Occ=0.000000D+00 E= 5.158435D-01
MO Center= -1.8D+00, 6.7D-01, -1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 49.978320 3 C s 217 -32.609611 8 C s
188 -21.076110 7 C s 101 19.779098 4 C s
130 -16.631374 5 C s 219 -14.821736 8 C py
160 -12.799715 6 C px 132 -10.410305 5 C py
102 9.426816 4 C px 131 9.365125 5 C px
Vector 103 Occ=0.000000D+00 E= 5.251454D-01
MO Center= 4.5D-01, 7.9D-02, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.122072 3 C s 217 -7.462044 8 C s
131 4.819106 5 C px 159 4.646287 6 C s
188 -4.495352 7 C s 219 -3.811796 8 C py
160 -3.754899 6 C px 133 3.692716 5 C pz
342 -3.629512 15 H s 220 -3.137467 8 C pz
Vector 104 Occ=0.000000D+00 E= 5.326506D-01
MO Center= 7.7D-01, -7.6D-01, 8.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -23.409120 8 C s 72 23.056638 3 C s
159 15.006393 6 C s 188 -12.478128 7 C s
74 -7.992085 3 C py 219 -6.391517 8 C py
130 -6.341153 5 C s 190 -5.859084 7 C py
101 4.950884 4 C s 352 -4.039854 16 H s
Vector 105 Occ=0.000000D+00 E= 5.454329D-01
MO Center= 5.0D-01, -7.5D-01, 1.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.287164 3 C s 217 -13.995053 8 C s
188 -9.067066 7 C s 219 -7.131975 8 C py
103 -6.445012 4 C py 130 -5.694679 5 C s
101 5.375502 4 C s 274 4.151047 10 S s
160 -4.111462 6 C px 332 3.446464 14 H s
Vector 106 Occ=0.000000D+00 E= 5.518430D-01
MO Center= 1.5D+00, -1.4D+00, 9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.831961 3 C s 217 -18.690064 8 C s
159 15.916164 6 C s 74 -11.528404 3 C py
188 -9.277447 7 C s 274 -7.202093 10 S s
14 5.462269 1 C s 101 5.094146 4 C s
131 5.008129 5 C px 219 -4.425463 8 C py
Vector 107 Occ=0.000000D+00 E= 5.731545D-01
MO Center= -1.7D+00, 1.3D+00, -8.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.689326 5 C s 75 4.294901 3 C pz
159 3.541665 6 C s 220 -3.476577 8 C pz
191 2.387276 7 C pz 14 2.357917 1 C s
74 -2.367191 3 C py 15 1.891102 1 C px
104 -1.890698 4 C pz 72 -1.823983 3 C s
Vector 108 Occ=0.000000D+00 E= 5.780743D-01
MO Center= 7.0D-01, -6.3D-01, 6.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.464657 6 C s 217 -18.580864 8 C s
74 -10.682348 3 C py 72 9.678532 3 C s
188 -8.198698 7 C s 14 5.819654 1 C s
102 -5.477390 4 C px 73 4.898413 3 C px
155 -4.541065 6 C s 132 4.481706 5 C py
Vector 109 Occ=0.000000D+00 E= 5.818327D-01
MO Center= 2.9D-01, -4.1D-01, 1.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.274271 6 C s 217 -11.334387 8 C s
184 -6.602107 7 C s 72 6.222990 3 C s
188 -5.324774 7 C s 102 -4.896206 4 C px
74 -4.866223 3 C py 126 4.789519 5 C s
160 -4.543475 6 C px 132 4.174465 5 C py
Vector 110 Occ=0.000000D+00 E= 5.873923D-01
MO Center= 2.7D-01, -4.8D-01, 1.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.355662 6 C s 217 -12.362157 8 C s
132 11.726778 5 C py 102 -11.173855 4 C px
74 -10.603350 3 C py 101 -9.084581 4 C s
104 -7.239824 4 C pz 130 6.445025 5 C s
184 5.350495 7 C s 14 4.980737 1 C s
Vector 111 Occ=0.000000D+00 E= 5.999884D-01
MO Center= 8.6D-02, 1.4D-01, 6.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.230902 6 C s 72 -19.226215 3 C s
101 -14.257467 4 C s 132 13.725099 5 C py
102 -11.063214 4 C px 160 10.451845 6 C px
130 10.317656 5 C s 274 -8.505624 10 S s
126 7.508186 5 C s 104 -7.405317 4 C pz
Vector 112 Occ=0.000000D+00 E= 6.010210D-01
MO Center= 1.2D-01, 3.5D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.124408 3 C s 274 11.659132 10 S s
217 -10.572896 8 C s 160 -10.213828 6 C px
188 -7.897454 7 C s 101 7.327628 4 C s
162 -6.071018 6 C pz 130 -5.998667 5 C s
161 5.121353 6 C py 102 5.040113 4 C px
Vector 113 Occ=0.000000D+00 E= 6.164472D-01
MO Center= 3.9D-01, -2.2D-02, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.284987 10 S s 161 9.486885 6 C py
72 -8.486513 3 C s 97 -8.120864 4 C s
160 -8.145202 6 C px 213 -7.268479 8 C s
159 -6.628331 6 C s 43 6.456624 2 O s
14 6.203005 1 C s 68 -4.801393 3 C s
Vector 114 Occ=0.000000D+00 E= 6.460622D-01
MO Center= -1.3D+00, 1.3D+00, -7.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -12.699687 8 C s 72 12.241908 3 C s
188 -7.714983 7 C s 97 6.853656 4 C s
130 -6.272259 5 C s 68 -6.155904 3 C s
219 -5.385542 8 C py 213 -5.333018 8 C s
103 -4.651019 4 C py 126 -4.610217 5 C s
Vector 115 Occ=0.000000D+00 E= 6.617850D-01
MO Center= 8.4D-01, -2.5D-01, 5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 16.093716 10 S s 160 -14.021249 6 C px
161 13.201319 6 C py 217 -11.490248 8 C s
162 -8.173516 6 C pz 73 -7.631281 3 C px
184 -7.322366 7 C s 126 -6.887654 5 C s
97 6.844658 4 C s 72 6.715915 3 C s
Vector 116 Occ=0.000000D+00 E= 6.728056D-01
MO Center= 2.1D-01, 8.8D-01, 2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.119419 8 C s 72 -3.651392 3 C s
14 -3.000589 1 C s 184 2.842531 7 C s
188 2.399546 7 C s 162 2.171323 6 C pz
219 1.919810 8 C py 97 1.747572 4 C s
274 -1.741655 10 S s 73 -1.692695 3 C px
Vector 117 Occ=0.000000D+00 E= 6.769229D-01
MO Center= -1.9D+00, 1.3D+00, -7.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.254674 6 C s 72 7.436535 3 C s
217 -7.084588 8 C s 74 -4.995828 3 C py
274 -5.003599 10 S s 10 4.479474 1 C s
126 3.259647 5 C s 188 -3.238949 7 C s
11 -2.166284 1 C px 14 -2.143131 1 C s
Vector 118 Occ=0.000000D+00 E= 6.846334D-01
MO Center= -1.5D+00, 9.2D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.644937 6 C s 155 5.696266 6 C s
10 4.966917 1 C s 74 -4.466467 3 C py
101 -4.318604 4 C s 72 -3.916288 3 C s
132 3.807907 5 C py 102 -3.702614 4 C px
73 3.521705 3 C px 43 3.367112 2 O s
Vector 119 Occ=0.000000D+00 E= 6.884517D-01
MO Center= 4.2D-01, -5.6D-04, 3.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.754329 6 C s 274 8.005399 10 S s
126 -5.907182 5 C s 72 -5.494068 3 C s
184 -4.692792 7 C s 160 -4.500428 6 C px
161 4.480725 6 C py 132 4.053200 5 C py
101 -3.943737 4 C s 102 -3.319551 4 C px
Vector 120 Occ=0.000000D+00 E= 6.886828D-01
MO Center= -1.0D-01, -7.7D-02, 2.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.538191 6 C s 72 7.066347 3 C s
68 6.251883 3 C s 97 -5.857067 4 C s
126 5.513956 5 C s 217 -4.465494 8 C s
132 -3.409462 5 C py 14 -3.113666 1 C s
101 2.690790 4 C s 160 -2.670842 6 C px
Vector 121 Occ=0.000000D+00 E= 7.060461D-01
MO Center= -1.4D+00, 1.2D+00, -1.4D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -24.454434 8 C s 72 23.249445 3 C s
159 14.419597 6 C s 188 -13.276308 7 C s
10 12.082315 1 C s 74 -7.286571 3 C py
219 -7.258392 8 C py 68 -6.955071 3 C s
160 -6.617197 6 C px 130 -5.762988 5 C s
Vector 122 Occ=0.000000D+00 E= 7.092466D-01
MO Center= -2.2D+00, 1.3D+00, -7.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.276006 8 C s 72 17.010746 3 C s
10 9.983099 1 C s 159 9.529689 6 C s
188 -9.502829 7 C s 14 5.771069 1 C s
219 -5.658349 8 C py 74 -5.517654 3 C py
130 -5.325170 5 C s 311 -4.498422 12 H s
Vector 123 Occ=0.000000D+00 E= 7.171817D-01
MO Center= -5.0D-01, 2.9D-01, -2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.663365 3 C s 217 -12.043915 8 C s
130 -7.882718 5 C s 188 -7.557927 7 C s
126 6.917696 5 C s 101 6.537813 4 C s
219 -6.276358 8 C py 97 -6.161646 4 C s
68 -4.784682 3 C s 161 -4.514852 6 C py
Vector 124 Occ=0.000000D+00 E= 7.282140D-01
MO Center= -3.0D-01, -3.3D-01, -3.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.523330 8 C s 72 16.903499 3 C s
159 12.086494 6 C s 188 -8.769216 7 C s
74 -7.272067 3 C py 126 5.420837 5 C s
219 -5.140876 8 C py 10 -4.279481 1 C s
160 -3.737960 6 C px 130 -3.708359 5 C s
Vector 125 Occ=0.000000D+00 E= 7.326239D-01
MO Center= -5.4D-01, 7.4D-01, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.588692 8 C s 184 -3.911367 7 C s
128 3.794734 5 C py 132 -3.680288 5 C py
159 -3.680138 6 C s 131 3.360275 5 C px
72 3.127238 3 C s 101 3.104790 4 C s
12 -3.074337 1 C py 97 -3.066409 4 C s
Vector 126 Occ=0.000000D+00 E= 7.421971D-01
MO Center= 5.0D-01, 2.2D-01, 2.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -4.730062 10 S s 10 4.535734 1 C s
14 4.426700 1 C s 217 3.138713 8 C s
161 -2.991986 6 C py 162 2.400416 6 C pz
160 2.277695 6 C px 133 -1.902474 5 C pz
104 1.746986 4 C pz 188 1.698522 7 C s
Vector 127 Occ=0.000000D+00 E= 7.458640D-01
MO Center= -5.9D-01, 9.8D-01, -4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.286548 6 C s 217 -18.701459 8 C s
161 11.900950 6 C py 102 -11.782160 4 C px
101 -11.068979 4 C s 74 -10.897118 3 C py
103 10.346763 4 C py 274 9.913824 10 S s
132 9.698768 5 C py 14 -9.461836 1 C s
Vector 128 Occ=0.000000D+00 E= 7.508973D-01
MO Center= -6.0D-02, 2.8D-01, -8.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.329479 6 C s 101 -17.097734 4 C s
132 17.047053 5 C py 72 -16.266291 3 C s
102 -16.077018 4 C px 74 -11.821072 3 C py
130 11.743765 5 C s 104 -10.708739 4 C pz
68 -9.751121 3 C s 14 8.768046 1 C s
Vector 129 Occ=0.000000D+00 E= 7.748798D-01
MO Center= -3.0D-01, 1.6D+00, -8.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.380484 8 C s 159 -14.813813 6 C s
14 -14.453428 1 C s 74 14.283945 3 C py
10 -10.820580 1 C s 103 -10.453708 4 C py
72 -7.943044 3 C s 188 7.891600 7 C s
160 7.098385 6 C px 68 6.677194 3 C s
Vector 130 Occ=0.000000D+00 E= 7.768684D-01
MO Center= -3.2D-02, -9.3D-02, -4.7D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.165935 3 C s 217 -14.194592 8 C s
188 -8.142717 7 C s 160 -7.316601 6 C px
14 -6.971518 1 C s 274 6.026875 10 S s
159 5.925240 6 C s 73 -5.259089 3 C px
126 -5.178226 5 C s 162 -4.971012 6 C pz
Vector 131 Occ=0.000000D+00 E= 7.872996D-01
MO Center= -3.4D-01, 2.7D-01, -2.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.145743 5 C s 155 -8.645637 6 C s
217 -8.342954 8 C s 274 7.555915 10 S s
72 6.809054 3 C s 160 -6.725071 6 C px
188 -5.363470 7 C s 103 5.207149 4 C py
161 4.321606 6 C py 162 -4.044244 6 C pz
Vector 132 Occ=0.000000D+00 E= 8.016150D-01
MO Center= 6.7D-01, -8.0D-02, 5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.662504 3 C s 217 -20.176776 8 C s
188 -12.722095 7 C s 131 11.491645 5 C px
219 -9.777768 8 C py 160 -8.321344 6 C px
159 7.958315 6 C s 133 7.396622 5 C pz
342 -6.778401 15 H s 190 6.548836 7 C py
Vector 133 Occ=0.000000D+00 E= 8.050793D-01
MO Center= -6.8D-01, 1.9D-01, -4.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.343676 8 C s 159 -19.110568 6 C s
72 -13.706764 3 C s 213 12.248344 8 C s
74 11.988472 3 C py 188 11.994089 7 C s
14 -11.298729 1 C s 10 -9.358848 1 C s
184 -8.973767 7 C s 274 -8.238129 10 S s
Vector 134 Occ=0.000000D+00 E= 8.107023D-01
MO Center= 4.7D-01, 1.0D-01, 2.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 12.943185 10 S s 161 11.643171 6 C py
213 8.885519 8 C s 160 -8.743943 6 C px
97 8.272033 4 C s 155 -6.792203 6 C s
68 -6.579902 3 C s 103 6.166997 4 C py
73 -5.674071 3 C px 14 -5.428437 1 C s
Vector 135 Occ=0.000000D+00 E= 8.207855D-01
MO Center= -4.8D-02, 2.8D-01, 2.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.757422 4 C s 68 -7.467737 3 C s
155 -6.404042 6 C s 213 6.098435 8 C s
274 4.589363 10 S s 190 3.903945 7 C py
73 -3.842956 3 C px 128 -3.802936 5 C py
72 -3.615979 3 C s 101 -3.514015 4 C s
Vector 136 Occ=0.000000D+00 E= 8.236787D-01
MO Center= 1.5D-01, 6.2D-02, -3.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.583336 4 C s 126 6.204179 5 C s
68 -6.155722 3 C s 190 5.167452 7 C py
213 3.937552 8 C s 267 -3.650908 10 S s
157 -3.378588 6 C py 155 -3.084696 6 C s
217 3.082499 8 C s 351 2.896709 16 H s
Vector 137 Occ=0.000000D+00 E= 8.375920D-01
MO Center= 1.6D-01, -7.9D-02, 7.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.270511 8 C s 274 9.336588 10 S s
161 8.238297 6 C py 72 -7.607753 3 C s
101 -7.535904 4 C s 126 -7.102871 5 C s
160 -5.109459 6 C px 159 5.042070 6 C s
130 4.971052 5 C s 102 -4.009599 4 C px
Vector 138 Occ=0.000000D+00 E= 8.399436D-01
MO Center= 6.9D-01, -6.6D-02, 4.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 10.068120 10 S s 161 8.560265 6 C py
213 7.102334 8 C s 159 7.020914 6 C s
217 -6.975190 8 C s 101 -5.362056 4 C s
160 -5.201588 6 C px 162 -4.954452 6 C pz
103 3.823294 4 C py 190 -3.663917 7 C py
Vector 139 Occ=0.000000D+00 E= 8.517602D-01
MO Center= 1.9D-01, 2.8D-01, 3.6D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.578571 3 C s 217 -25.032611 8 C s
188 -14.043300 7 C s 159 13.892761 6 C s
274 12.172171 10 S s 160 -12.000337 6 C px
68 11.611617 3 C s 74 -10.692126 3 C py
155 8.786642 6 C s 161 8.704534 6 C py
Vector 140 Occ=0.000000D+00 E= 8.696930D-01
MO Center= 1.2D+00, -1.2D+00, 7.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.163434 3 C s 184 10.901671 7 C s
217 -10.334435 8 C s 155 -9.201096 6 C s
159 8.356693 6 C s 274 -7.617755 10 S s
213 -6.463078 8 C s 126 5.824114 5 C s
74 -5.384049 3 C py 188 -4.652289 7 C s
Vector 141 Occ=0.000000D+00 E= 8.732409D-01
MO Center= 2.2D-01, -6.1D-01, 2.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.697601 6 C s 213 5.490035 8 C s
101 -5.034563 4 C s 217 -5.015114 8 C s
102 -4.746989 4 C px 10 -4.630851 1 C s
97 -4.527707 4 C s 267 -4.310383 10 S s
74 -4.104766 3 C py 132 3.922277 5 C py
Vector 142 Occ=0.000000D+00 E= 8.871176D-01
MO Center= -7.0D-02, 5.2D-01, -1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.227422 6 C s 217 -4.265851 8 C s
74 -4.026452 3 C py 10 -3.373368 1 C s
103 2.680045 4 C py 43 2.362915 2 O s
102 -2.212681 4 C px 97 1.858769 4 C s
161 1.663625 6 C py 101 -1.593717 4 C s
Vector 143 Occ=0.000000D+00 E= 9.069811D-01
MO Center= -1.3D+00, 1.5D+00, -7.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -18.374354 6 C s 10 17.997088 1 C s
43 -10.855486 2 O s 102 10.068678 4 C px
74 9.277395 3 C py 132 -8.560833 5 C py
101 8.473271 4 C s 72 6.697163 3 C s
130 -6.716325 5 C s 104 6.608453 4 C pz
Vector 144 Occ=0.000000D+00 E= 9.092624D-01
MO Center= 1.6D-01, 4.2D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.924539 3 C s 155 -9.059794 6 C s
102 4.593329 4 C px 97 -4.441930 4 C s
159 -4.405300 6 C s 132 -4.349894 5 C py
215 -4.074557 8 C py 128 -3.761587 5 C py
10 3.559395 1 C s 131 -3.564688 5 C px
Vector 145 Occ=0.000000D+00 E= 9.383996D-01
MO Center= 6.3D-01, -4.4D-01, 5.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.597249 8 C s 72 6.547187 3 C s
68 6.308481 3 C s 10 5.882697 1 C s
217 -5.242375 8 C s 43 -5.022422 2 O s
98 4.687144 4 C px 128 -4.087878 5 C py
70 3.403301 3 C py 215 3.380879 8 C py
Vector 146 Occ=0.000000D+00 E= 9.422755D-01
MO Center= 4.0D-01, -2.1D-01, 4.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.651564 6 C s 217 -7.393371 8 C s
68 5.177320 3 C s 213 -4.429232 8 C s
98 4.285991 4 C px 10 4.222053 1 C s
72 3.986518 3 C s 126 -3.875423 5 C s
184 3.619701 7 C s 188 -3.271549 7 C s
Vector 147 Occ=0.000000D+00 E= 9.527073D-01
MO Center= 4.9D-01, 8.9D-02, 4.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.850280 8 C s 126 -9.638949 5 C s
184 -9.213185 7 C s 97 8.751456 4 C s
72 -6.363704 3 C s 155 6.237208 6 C s
68 -5.200537 3 C s 10 4.707040 1 C s
217 4.612468 8 C s 130 4.029888 5 C s
Vector 148 Occ=0.000000D+00 E= 9.737809D-01
MO Center= 5.4D-01, -1.2D+00, 8.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.173690 6 C s 217 -14.113387 8 C s
72 9.805136 3 C s 188 -6.600731 7 C s
74 -5.770314 3 C py 68 5.303923 3 C s
43 -4.717043 2 O s 155 -4.646188 6 C s
10 4.406022 1 C s 185 3.316578 7 C px
Vector 149 Occ=0.000000D+00 E= 9.858337D-01
MO Center= 2.6D-01, -4.9D-01, 3.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.178707 8 C s 159 -4.174520 6 C s
213 4.003417 8 C s 72 -3.975898 3 C s
188 3.392094 7 C s 246 -3.223543 9 O s
184 -2.984923 7 C s 155 2.967906 6 C s
74 2.300546 3 C py 216 -2.239587 8 C pz
Vector 150 Occ=0.000000D+00 E= 9.942075D-01
MO Center= -2.5D-01, -7.5D-02, -9.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.407138 3 C s 213 6.894413 8 C s
184 -5.562041 7 C s 217 -3.923484 8 C s
215 -3.664564 8 C py 68 3.266235 3 C s
159 3.238136 6 C s 155 3.175138 6 C s
214 2.803734 8 C px 10 2.601962 1 C s
Vector 151 Occ=0.000000D+00 E= 1.007693D+00
MO Center= -1.9D+00, 1.2D+00, -1.1D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.433826 3 C s 217 -3.640122 8 C s
213 3.598155 8 C s 10 3.566176 1 C s
101 3.561094 4 C s 68 2.940582 3 C s
43 -2.592421 2 O s 188 -2.255988 7 C s
274 -2.261023 10 S s 130 -2.072007 5 C s
Vector 152 Occ=0.000000D+00 E= 1.021869D+00
MO Center= -1.2D-01, 1.4D-01, -1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.214650 3 C s 68 13.700074 3 C s
159 13.333431 6 C s 217 -12.090288 8 C s
97 -7.862829 4 C s 43 -6.677397 2 O s
10 6.397738 1 C s 213 6.292786 8 C s
188 -6.154192 7 C s 74 -5.347188 3 C py
Vector 153 Occ=0.000000D+00 E= 1.029256D+00
MO Center= -1.8D-01, 1.9D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.631253 3 C s 217 -9.372597 8 C s
10 7.692556 1 C s 101 6.690753 4 C s
188 -6.007836 7 C s 43 -5.426979 2 O s
184 -5.374791 7 C s 130 -4.338125 5 C s
160 -3.936721 6 C px 132 -3.864369 5 C py
Vector 154 Occ=0.000000D+00 E= 1.045296D+00
MO Center= 1.9D-02, 3.5D-01, 3.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -7.989862 3 C py 68 -7.883359 3 C s
97 7.852856 4 C s 43 7.430583 2 O s
155 6.186241 6 C s 213 -6.037222 8 C s
159 -5.929629 6 C s 184 -4.138944 7 C s
98 -4.099661 4 C px 161 -3.959206 6 C py
Vector 155 Occ=0.000000D+00 E= 1.068812D+00
MO Center= 5.7D-01, -1.9D-01, 4.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.552720 3 C s 184 -15.531155 7 C s
217 -14.271015 8 C s 126 11.577028 5 C s
159 10.376844 6 C s 156 -8.490617 6 C px
188 -8.279212 7 C s 157 -7.446992 6 C py
68 7.123784 3 C s 128 -6.301274 5 C py
Vector 156 Occ=0.000000D+00 E= 1.085512D+00
MO Center= -1.4D-01, 4.3D-01, -2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.460319 3 C s 217 -12.729426 8 C s
70 -9.013653 3 C py 97 8.711478 4 C s
188 -8.483692 7 C s 215 -7.964476 8 C py
101 7.825287 4 C s 130 -7.456550 5 C s
213 -7.206152 8 C s 69 -6.200762 3 C px
Vector 157 Occ=0.000000D+00 E= 1.089678D+00
MO Center= -3.2D-01, 3.2D-01, -2.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.025133 3 C s 217 -15.871628 8 C s
101 12.342448 4 C s 130 -11.287760 5 C s
188 -11.316200 7 C s 97 9.469794 4 C s
126 -9.261699 5 C s 132 -8.170463 5 C py
69 -7.970981 3 C px 43 -7.817945 2 O s
Vector 158 Occ=0.000000D+00 E= 1.106495D+00
MO Center= 1.4D-01, -4.5D-02, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.559983 4 C s 215 -6.154660 8 C py
186 5.810768 7 C py 214 -4.854166 8 C px
246 -4.847512 9 O s 10 -4.187310 1 C s
99 -4.027610 4 C py 127 3.843573 5 C px
126 -3.748397 5 C s 98 -3.526675 4 C px
Vector 159 Occ=0.000000D+00 E= 1.140236D+00
MO Center= -7.4D-01, 1.9D-01, -3.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 9.931032 8 C py 213 9.683069 8 C s
70 9.534606 3 C py 97 -7.051093 4 C s
185 -5.928092 7 C px 10 5.191509 1 C s
43 -5.113491 2 O s 157 -4.857690 6 C py
69 4.508323 3 C px 68 -3.930454 3 C s
Vector 160 Occ=0.000000D+00 E= 1.152918D+00
MO Center= -8.6D-01, 7.4D-01, -4.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.861053 3 C s 217 -4.083283 8 C s
214 3.256091 8 C px 246 2.551203 9 O s
188 -2.257025 7 C s 71 -2.119677 3 C pz
68 -2.086101 3 C s 97 1.958682 4 C s
69 -1.806428 3 C px 98 -1.761671 4 C px
Vector 161 Occ=0.000000D+00 E= 1.163678D+00
MO Center= 3.5D-01, 4.4D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.147117 5 C s 274 5.008035 10 S s
217 -4.110783 8 C s 184 -3.665217 7 C s
160 -3.542543 6 C px 97 -3.166254 4 C s
161 3.002356 6 C py 155 -2.775633 6 C s
157 -2.730198 6 C py 99 2.482545 4 C py
Vector 162 Occ=0.000000D+00 E= 1.171900D+00
MO Center= -1.2D+00, 8.4D-01, -6.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.339457 7 C s 214 -7.837741 8 C px
68 7.504590 3 C s 97 -6.926631 4 C s
217 5.775144 8 C s 72 -5.648558 3 C s
246 -5.458230 9 O s 216 -5.357544 8 C pz
70 -5.172777 3 C py 213 -4.951554 8 C s
Vector 163 Occ=0.000000D+00 E= 1.182340D+00
MO Center= -4.3D-01, 1.2D+00, -1.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.637100 5 C s 97 -4.083371 4 C s
99 4.069748 4 C py 184 -3.845923 7 C s
274 3.556389 10 S s 217 -2.853864 8 C s
161 2.466431 6 C py 159 2.430672 6 C s
160 -2.238214 6 C px 10 -2.174392 1 C s
Vector 164 Occ=0.000000D+00 E= 1.190401D+00
MO Center= -5.0D-01, 7.5D-01, -1.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.863699 3 C s 97 -10.446798 4 C s
155 -8.859536 6 C s 126 6.532041 5 C s
99 6.234652 4 C py 213 -6.208279 8 C s
274 4.701295 10 S s 184 4.260119 7 C s
70 -4.183224 3 C py 161 4.004621 6 C py
Vector 165 Occ=0.000000D+00 E= 1.221664D+00
MO Center= -7.6D-01, 6.0D-01, -4.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.668627 3 C s 43 -2.749531 2 O s
97 -2.395643 4 C s 10 2.261456 1 C s
159 -2.117586 6 C s 217 1.917466 8 C s
213 -1.627505 8 C s 126 1.546198 5 C s
74 1.533067 3 C py 216 -1.416788 8 C pz
Vector 166 Occ=0.000000D+00 E= 1.236063D+00
MO Center= -1.4D+00, 1.4D+00, -7.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.349706 8 C s 68 6.577955 3 C s
159 -5.769124 6 C s 43 -5.231359 2 O s
74 5.180451 3 C py 188 4.757604 7 C s
72 -4.580154 3 C s 126 -4.311334 5 C s
160 3.884362 6 C px 157 3.651571 6 C py
Vector 167 Occ=0.000000D+00 E= 1.241429D+00
MO Center= -1.1D+00, 9.1D-01, -6.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.432413 8 C s 159 -3.278220 6 C s
68 3.157462 3 C s 184 2.758126 7 C s
72 -2.498234 3 C s 188 2.494307 7 C s
160 2.381191 6 C px 274 -2.322721 10 S s
126 2.187080 5 C s 161 -1.942223 6 C py
Vector 168 Occ=0.000000D+00 E= 1.259816D+00
MO Center= -2.1D-01, 7.6D-01, -6.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.792204 3 C s 97 -16.656016 4 C s
213 -15.027303 8 C s 155 -14.765074 6 C s
184 13.747809 7 C s 126 11.474442 5 C s
127 -7.269228 5 C px 156 6.950875 6 C px
186 6.175390 7 C py 99 5.941357 4 C py
Vector 169 Occ=0.000000D+00 E= 1.267467D+00
MO Center= -8.8D-01, 1.0D+00, -5.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.858264 5 C s 159 -11.598593 6 C s
184 11.429741 7 C s 155 -10.102341 6 C s
68 9.815355 3 C s 97 -9.071083 4 C s
217 8.544611 8 C s 157 -6.834943 6 C py
186 6.692430 7 C py 102 5.758334 4 C px
Vector 170 Occ=0.000000D+00 E= 1.282084D+00
MO Center= -1.9D+00, 9.6D-01, -1.1D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -7.314520 8 C s 184 7.162431 7 C s
72 6.302251 3 C s 246 3.323753 9 O s
155 -3.109916 6 C s 274 -3.019075 10 S s
161 -2.956912 6 C py 186 2.966356 7 C py
69 -2.827132 3 C px 126 2.814855 5 C s
Vector 171 Occ=0.000000D+00 E= 1.304408D+00
MO Center= -4.8D-01, -9.3D-02, -2.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 20.777679 7 C s 126 18.001754 5 C s
155 -15.770253 6 C s 97 -14.028081 4 C s
68 9.091997 3 C s 213 -8.962673 8 C s
186 7.675750 7 C py 99 7.075530 4 C py
39 6.739271 2 O s 214 -6.759229 8 C px
Vector 172 Occ=0.000000D+00 E= 1.308022D+00
MO Center= -6.6D-01, 2.2D-01, -2.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 32.471451 8 C s 155 28.235592 6 C s
97 26.151211 4 C s 126 -26.243230 5 C s
184 -25.122152 7 C s 68 -24.684961 3 C s
186 -12.282022 7 C py 70 11.435338 3 C py
99 -11.146890 4 C py 214 10.617170 8 C px
Vector 173 Occ=0.000000D+00 E= 1.321297D+00
MO Center= -5.1D-01, 4.5D-01, -4.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.263445 8 C s 126 5.827608 5 C s
68 3.286758 3 C s 214 -2.788002 8 C px
155 -2.602953 6 C s 128 -2.495500 5 C py
246 -2.432415 9 O s 157 -2.394936 6 C py
187 -2.016224 7 C pz 10 1.998254 1 C s
Vector 174 Occ=0.000000D+00 E= 1.331804D+00
MO Center= -3.3D-03, 1.3D-01, 3.8D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.742944 4 C s 184 -16.208982 7 C s
155 9.967722 6 C s 213 6.957415 8 C s
99 -6.103002 4 C py 156 -5.439403 6 C px
68 -5.385091 3 C s 186 -5.000323 7 C py
159 4.354755 6 C s 126 -4.193283 5 C s
Vector 175 Occ=0.000000D+00 E= 1.354267D+00
MO Center= -1.0D+00, 2.4D-01, -5.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -16.701276 5 C s 72 15.326990 3 C s
217 -12.813415 8 C s 213 10.980108 8 C s
155 10.755251 6 C s 97 8.351947 4 C s
188 -8.234922 7 C s 99 -6.118840 4 C py
127 6.070922 5 C px 68 -5.910229 3 C s
Vector 176 Occ=0.000000D+00 E= 1.369077D+00
MO Center= -6.6D-01, 5.1D-01, -4.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.844645 6 C s 213 2.566248 8 C s
184 -2.496217 7 C s 155 1.756312 6 C s
10 -1.725378 1 C s 98 1.684732 4 C px
101 -1.621581 4 C s 156 -1.599014 6 C px
68 -1.581024 3 C s 102 -1.467928 4 C px
Vector 177 Occ=0.000000D+00 E= 1.373347D+00
MO Center= -1.3D+00, 2.2D-01, -9.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.752365 5 C s 217 4.790236 8 C s
72 -4.626331 3 C s 213 -4.551962 8 C s
159 -4.289047 6 C s 155 -4.081727 6 C s
218 2.624541 8 C px 98 -2.583386 4 C px
188 2.465817 7 C s 127 -2.371616 5 C px
Vector 178 Occ=0.000000D+00 E= 1.379391D+00
MO Center= -1.7D-01, -1.5D-02, -1.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.107398 4 C s 126 -9.746570 5 C s
184 -7.752686 7 C s 213 7.617469 8 C s
155 -5.199338 6 C s 10 -4.964906 1 C s
214 4.727712 8 C px 99 -4.031005 4 C py
242 3.907613 9 O s 127 3.375121 5 C px
Vector 179 Occ=0.000000D+00 E= 1.381925D+00
MO Center= -3.8D-01, 4.1D-02, -2.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.798676 6 C s 97 -7.805854 4 C s
185 -6.852109 7 C px 184 6.366670 7 C s
10 -5.651822 1 C s 215 5.507841 8 C py
43 5.154997 2 O s 68 -5.166531 3 C s
69 4.450276 3 C px 159 4.408802 6 C s
Vector 180 Occ=0.000000D+00 E= 1.404735D+00
MO Center= -4.9D-01, 4.7D-01, -2.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.161198 1 C s 72 6.937390 3 C s
242 -4.352388 9 O s 217 -3.609820 8 C s
130 -3.264222 5 C s 215 -3.061809 8 C py
101 3.039441 4 C s 43 -3.016165 2 O s
185 2.810115 7 C px 188 -2.666089 7 C s
Vector 181 Occ=0.000000D+00 E= 1.413714D+00
MO Center= -4.2D-01, 4.6D-01, -1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.757685 4 C s 10 -6.640462 1 C s
14 -6.049268 1 C s 72 5.498874 3 C s
98 -5.114587 4 C px 242 5.048025 9 O s
126 4.805608 5 C s 215 4.767006 8 C py
68 -4.272839 3 C s 159 -4.163490 6 C s
Vector 182 Occ=0.000000D+00 E= 1.423822D+00
MO Center= -4.8D-01, 5.0D-01, -1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.271927 3 C s 155 -13.030937 6 C s
159 9.502016 6 C s 217 -8.357467 8 C s
97 -7.336143 4 C s 184 7.357729 7 C s
69 6.740002 3 C px 72 6.520338 3 C s
98 4.695409 4 C px 14 -4.509309 1 C s
Vector 183 Occ=0.000000D+00 E= 1.448045D+00
MO Center= -6.9D-01, 7.2D-01, -3.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.106464 3 C s 213 -9.367182 8 C s
184 7.909867 7 C s 217 6.128828 8 C s
155 -5.106746 6 C s 274 -4.310323 10 S s
72 -3.937124 3 C s 188 3.926228 7 C s
186 3.814874 7 C py 214 -3.734432 8 C px
Vector 184 Occ=0.000000D+00 E= 1.460509D+00
MO Center= -4.9D-01, 2.9D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.154241 3 C s 98 6.124257 4 C px
10 5.294652 1 C s 128 -4.959024 5 C py
39 -4.411119 2 O s 126 -4.013399 5 C s
100 3.978769 4 C pz 14 3.615400 1 C s
43 -3.327130 2 O s 155 -3.308476 6 C s
Vector 185 Occ=0.000000D+00 E= 1.465026D+00
MO Center= 5.5D-01, -5.5D-01, 6.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.767604 5 C s 184 8.781552 7 C s
155 -6.783063 6 C s 274 -5.227001 10 S s
72 4.775234 3 C s 98 -3.880806 4 C px
161 -3.554230 6 C py 101 3.383084 4 C s
186 3.231257 7 C py 127 -3.027897 5 C px
Vector 186 Occ=0.000000D+00 E= 1.473729D+00
MO Center= 4.1D-01, 4.6D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.268529 6 C s 184 -9.240486 7 C s
217 8.959355 8 C s 72 -8.632800 3 C s
97 7.261120 4 C s 213 -6.905425 8 C s
10 -6.829921 1 C s 159 -5.983699 6 C s
98 -5.860445 4 C px 128 5.095042 5 C py
Vector 187 Occ=0.000000D+00 E= 1.481198D+00
MO Center= -9.0D-01, 8.4D-01, -4.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.488298 3 C s 126 19.421992 5 C s
97 -15.281079 4 C s 155 -14.130912 6 C s
184 12.698467 7 C s 213 -10.805552 8 C s
214 -9.574748 8 C px 242 -9.523769 9 O s
70 -8.706190 3 C py 215 -8.170406 8 C py
Vector 188 Occ=0.000000D+00 E= 1.492708D+00
MO Center= -8.1D-01, 5.4D-01, -5.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.554157 4 C s 217 7.555124 8 C s
72 -6.681362 3 C s 213 -6.413367 8 C s
39 5.786876 2 O s 68 -5.617319 3 C s
70 -5.486992 3 C py 184 5.057915 7 C s
188 4.899416 7 C s 155 -3.695093 6 C s
Vector 189 Occ=0.000000D+00 E= 1.501182D+00
MO Center= -5.3D-01, 3.1D-01, -3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.203677 6 C s 184 -14.774919 7 C s
68 -12.134206 3 C s 126 -11.010134 5 C s
213 8.847594 8 C s 70 8.795517 3 C py
214 7.662171 8 C px 186 -6.409967 7 C py
242 5.633821 9 O s 216 5.397253 8 C pz
Vector 190 Occ=0.000000D+00 E= 1.510346D+00
MO Center= 5.7D-01, -3.9D-01, 3.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.466638 7 C s 68 9.197569 3 C s
155 -9.233634 6 C s 126 6.422785 5 C s
97 -6.020624 4 C s 274 5.823352 10 S s
156 4.841491 6 C px 185 4.014061 7 C px
72 -3.641854 3 C s 161 3.401674 6 C py
Vector 191 Occ=0.000000D+00 E= 1.518825D+00
MO Center= -1.8D-01, 1.7D-01, 7.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.850617 4 C s 126 -7.400308 5 C s
213 -7.115599 8 C s 72 -6.326727 3 C s
155 4.967544 6 C s 217 4.740458 8 C s
99 -4.071015 4 C py 127 3.960936 5 C px
185 -3.427183 7 C px 128 -3.057560 5 C py
Vector 192 Occ=0.000000D+00 E= 1.531361D+00
MO Center= -3.3D-01, 1.1D+00, -1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.285008 7 C s 155 -10.713028 6 C s
72 -9.792194 3 C s 97 7.986599 4 C s
101 -7.120511 4 C s 132 6.326123 5 C py
130 5.586464 5 C s 14 -5.488015 1 C s
213 -5.160210 8 C s 159 4.972934 6 C s
Vector 193 Occ=0.000000D+00 E= 1.533834D+00
MO Center= -2.9D-02, 5.4D-01, -7.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.283002 4 C s 213 -11.570315 8 C s
126 -8.521517 5 C s 155 6.483463 6 C s
99 -6.003433 4 C py 127 5.837333 5 C px
128 -4.907128 5 C py 39 -3.890033 2 O s
156 -3.860618 6 C px 129 3.503307 5 C pz
Vector 194 Occ=0.000000D+00 E= 1.558384D+00
MO Center= 2.4D-01, 6.5D-01, 1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -16.780248 6 C s 126 16.664700 5 C s
217 -13.060645 8 C s 72 11.149778 3 C s
159 10.481663 6 C s 68 -9.207207 3 C s
74 -7.068432 3 C py 188 -6.610009 7 C s
157 -6.385889 6 C py 128 -4.966244 5 C py
Vector 195 Occ=0.000000D+00 E= 1.576072D+00
MO Center= -7.6D-01, 1.7D-01, -3.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.211954 3 C s 97 -15.790390 4 C s
72 -11.221886 3 C s 126 11.220648 5 C s
217 10.756639 8 C s 157 -9.381722 6 C py
214 -8.718623 8 C px 69 8.000408 3 C px
128 -7.429265 5 C py 213 -7.145142 8 C s
Vector 196 Occ=0.000000D+00 E= 1.581557D+00
MO Center= -2.2D+00, 1.4D+00, -1.3D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.514166 3 C s 217 7.235676 8 C s
97 -6.956458 4 C s 159 -6.523083 6 C s
72 -5.041485 3 C s 188 3.747315 7 C s
320 -3.597981 13 H s 126 3.579977 5 C s
74 3.401184 3 C py 157 -3.134836 6 C py
Vector 197 Occ=0.000000D+00 E= 1.599328D+00
MO Center= -1.6D+00, 1.4D+00, -8.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.225818 6 C s 217 -8.801521 8 C s
74 -6.958563 3 C py 126 6.529275 5 C s
97 -6.022037 4 C s 102 -5.740683 4 C px
128 -5.428726 5 C py 98 5.367261 4 C px
101 -5.106830 4 C s 132 5.124167 5 C py
Vector 198 Occ=0.000000D+00 E= 1.605418D+00
MO Center= 7.5D-02, 6.0D-01, 6.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.520566 3 C s 126 -8.619461 5 C s
217 6.473160 8 C s 159 -5.566640 6 C s
14 -5.245117 1 C s 215 -4.608046 8 C py
184 -4.469178 7 C s 155 4.382929 6 C s
131 -4.052670 5 C px 214 3.954359 8 C px
Vector 199 Occ=0.000000D+00 E= 1.621175D+00
MO Center= -6.4D-01, 9.9D-01, -3.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 15.440740 3 C py 213 11.622424 8 C s
39 -10.804080 2 O s 215 8.883733 8 C py
72 -8.062140 3 C s 217 7.887007 8 C s
98 7.528746 4 C px 128 -6.805798 5 C py
10 6.420401 1 C s 43 -6.423174 2 O s
Vector 200 Occ=0.000000D+00 E= 1.640456D+00
MO Center= -7.2D-01, 5.6D-01, -4.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.733745 1 C s 126 -10.966426 5 C s
155 8.782481 6 C s 242 -7.282429 9 O s
214 -6.490757 8 C px 69 6.115982 3 C px
39 6.016268 2 O s 184 -5.654079 7 C s
216 -4.392210 8 C pz 71 4.277054 3 C pz
Vector 201 Occ=0.000000D+00 E= 1.652094D+00
MO Center= -6.5D-01, 7.2D-01, -3.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.134609 1 C s 184 -12.529413 7 C s
159 -11.218281 6 C s 213 7.572133 8 C s
43 -7.041750 2 O s 217 6.344313 8 C s
242 5.967577 9 O s 214 5.745998 8 C px
101 5.705142 4 C s 103 -5.667216 4 C py
Vector 202 Occ=0.000000D+00 E= 1.665995D+00
MO Center= 4.4D-01, 8.4D-02, 4.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.768019 6 C s 102 -3.708986 4 C px
132 3.310127 5 C py 214 3.207000 8 C px
213 3.111893 8 C s 101 -2.769347 4 C s
186 -2.591495 7 C py 74 -2.500671 3 C py
267 -2.475723 10 S s 162 2.250060 6 C pz
Vector 203 Occ=0.000000D+00 E= 1.684996D+00
MO Center= -7.0D-02, -2.2D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.166979 1 C s 184 12.511819 7 C s
213 -9.834605 8 C s 159 8.663867 6 C s
14 7.071963 1 C s 267 -7.062852 10 S s
68 6.041363 3 C s 74 -4.745690 3 C py
72 -4.634403 3 C s 160 4.534724 6 C px
Vector 204 Occ=0.000000D+00 E= 1.690907D+00
MO Center= 1.5D-02, -5.2D-01, -9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.700086 8 C s 155 17.575835 6 C s
184 -16.166638 7 C s 68 -10.778157 3 C s
97 8.264698 4 C s 217 7.909692 8 C s
267 -7.416485 10 S s 126 -7.211946 5 C s
159 -6.420500 6 C s 161 -5.701125 6 C py
Vector 205 Occ=0.000000D+00 E= 1.700540D+00
MO Center= -5.2D-01, 3.2D-01, -2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.134428 3 C s 184 7.084627 7 C s
97 -6.895484 4 C s 126 6.699247 5 C s
155 -6.314354 6 C s 213 -4.847551 8 C s
72 4.246654 3 C s 10 4.216413 1 C s
43 -3.482253 2 O s 157 -2.841717 6 C py
Vector 206 Occ=0.000000D+00 E= 1.713754D+00
MO Center= -1.3D-01, 1.2D-01, -9.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.877745 4 C s 213 23.774420 8 C s
184 -15.429973 7 C s 126 -15.327546 5 C s
68 -13.149777 3 C s 155 12.553509 6 C s
10 10.567961 1 C s 274 9.595793 10 S s
161 9.328486 6 C py 214 9.232128 8 C px
Vector 207 Occ=0.000000D+00 E= 1.726781D+00
MO Center= -2.4D-01, 7.9D-01, -1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.052596 7 C s 10 10.407284 1 C s
159 -5.560827 6 C s 68 -5.436751 3 C s
6 -4.881557 1 C s 126 -4.618115 5 C s
155 -4.465665 6 C s 215 4.226186 8 C py
213 -4.045604 8 C s 43 -3.520245 2 O s
Vector 208 Occ=0.000000D+00 E= 1.732983D+00
MO Center= -7.7D-01, 1.0D+00, -4.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 27.689618 3 C s 213 -21.873313 8 C s
97 -21.388429 4 C s 184 19.635529 7 C s
126 18.333443 5 C s 10 15.167951 1 C s
155 -14.716145 6 C s 72 13.131172 3 C s
217 -11.276359 8 C s 69 8.797263 3 C px
Vector 209 Occ=0.000000D+00 E= 1.790505D+00
MO Center= 2.6D-02, 4.9D-03, 2.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.250853 7 C s 217 -12.528174 8 C s
155 -12.121960 6 C s 97 -11.308543 4 C s
72 10.977207 3 C s 126 10.433806 5 C s
213 -9.810058 8 C s 159 9.281975 6 C s
68 9.096135 3 C s 215 6.243325 8 C py
Vector 210 Occ=0.000000D+00 E= 1.799026D+00
MO Center= -1.9D+00, 1.6D+00, -1.1D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.413620 1 C s 6 -11.007017 1 C s
97 -10.502319 4 C s 27 -7.373898 1 C dyy
69 6.729341 3 C px 43 -6.504632 2 O s
29 -6.298415 1 C dzz 68 5.711076 3 C s
24 -5.336542 1 C dxx 98 5.292254 4 C px
Vector 211 Occ=0.000000D+00 E= 1.843964D+00
MO Center= -1.1D+00, 5.8D-01, -6.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.635704 3 C s 213 -15.161727 8 C s
70 -9.350087 3 C py 97 -9.034916 4 C s
72 8.906843 3 C s 155 -8.700692 6 C s
215 -8.681911 8 C py 126 8.260682 5 C s
184 8.041527 7 C s 242 -7.465812 9 O s
Vector 212 Occ=0.000000D+00 E= 1.859496D+00
MO Center= 7.5D-01, -4.3D-01, 4.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.435520 3 C s 126 3.948734 5 C s
213 -3.780046 8 C s 217 -3.705821 8 C s
186 3.486318 7 C py 190 3.243174 7 C py
350 3.020167 16 H s 131 2.894726 5 C px
351 2.827256 16 H s 188 -2.500369 7 C s
Vector 213 Occ=0.000000D+00 E= 1.902197D+00
MO Center= 1.3D+00, -1.2D+00, 7.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.170645 3 C s 217 -9.375502 8 C s
188 -5.411967 7 C s 160 -4.233035 6 C px
213 -3.950947 8 C s 159 3.511331 6 C s
219 -3.244194 8 C py 128 3.219636 5 C py
215 -3.192605 8 C py 74 -3.103866 3 C py
Vector 214 Occ=0.000000D+00 E= 1.941091D+00
MO Center= 5.8D-01, -1.3D+00, 3.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.099798 7 C s 155 -7.055799 6 C s
97 -6.001330 4 C s 68 5.322227 3 C s
213 -5.215558 8 C s 156 4.741777 6 C px
185 4.426501 7 C px 126 3.809083 5 C s
214 -3.730763 8 C px 242 -3.473759 9 O s
Vector 215 Occ=0.000000D+00 E= 1.964255D+00
MO Center= 5.2D-01, -1.0D+00, 2.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 3.317587 10 S s 97 -2.825964 4 C s
217 -2.666869 8 C s 159 2.419270 6 C s
160 -2.264559 6 C px 161 2.164029 6 C py
200 -1.990673 7 C dxz 68 1.768113 3 C s
281 -1.759688 10 S px 188 -1.508653 7 C s
Vector 216 Occ=0.000000D+00 E= 1.983749D+00
MO Center= -1.1D+00, 8.6D-02, -7.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.173690 10 S s 10 -1.777600 1 C s
97 -1.600446 4 C s 14 -1.533390 1 C s
231 -1.522342 8 C dyz 68 1.432033 3 C s
39 1.265288 2 O s 198 -1.252167 7 C dxx
70 -1.194929 3 C py 213 -1.175575 8 C s
Vector 217 Occ=0.000000D+00 E= 2.038057D+00
MO Center= 9.6D-01, -8.2D-01, 6.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.198370 8 C s 184 -6.445233 7 C s
70 5.472873 3 C py 126 5.264732 5 C s
157 -5.118873 6 C py 215 4.616885 8 C py
217 4.441388 8 C s 72 -4.277894 3 C s
185 -4.215654 7 C px 128 -3.910686 5 C py
Vector 218 Occ=0.000000D+00 E= 2.068387D+00
MO Center= 3.6D-01, -1.5D-01, 2.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.803665 6 C s 274 -4.251959 10 S s
155 4.061616 6 C s 184 -3.909048 7 C s
217 -3.887657 8 C s 72 3.771142 3 C s
126 -3.407438 5 C s 157 3.015528 6 C py
340 2.641649 15 H s 97 2.612731 4 C s
Vector 219 Occ=0.000000D+00 E= 2.077163D+00
MO Center= 9.0D-03, 3.7D-02, -7.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.941818 7 C s 159 5.468032 6 C s
155 4.619438 6 C s 274 -3.983762 10 S s
68 -3.872551 3 C s 213 3.785709 8 C s
340 2.725233 15 H s 156 -2.630970 6 C px
186 -2.553754 7 C py 74 -2.405455 3 C py
Vector 220 Occ=0.000000D+00 E= 2.095627D+00
MO Center= 5.6D-01, 1.5D-01, 3.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.264576 6 C dxy 155 6.146766 6 C s
217 -5.332137 8 C s 184 -4.941039 7 C s
72 4.642480 3 C s 126 -3.967219 5 C s
173 3.961221 6 C dyz 159 3.855094 6 C s
141 3.833438 5 C dxy 340 -3.504488 15 H s
Vector 221 Occ=0.000000D+00 E= 2.126506D+00
MO Center= -7.2D-03, 2.4D-02, -2.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.033013 6 C dxy 213 -5.314053 8 C s
340 -4.803526 15 H s 70 -4.633616 3 C py
141 3.760780 5 C dxy 350 -3.616123 16 H s
173 3.597869 6 C dyz 199 3.445762 7 C dxy
217 -3.343076 8 C s 155 3.264188 6 C s
Vector 222 Occ=0.000000D+00 E= 2.139993D+00
MO Center= 7.6D-01, 9.6D-01, 5.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -12.353997 5 C s 97 11.403014 4 C s
68 -7.751379 3 C s 155 6.113151 6 C s
99 -5.490373 4 C py 143 -5.005274 5 C dyy
127 4.644782 5 C px 113 4.498707 4 C dxz
213 4.437134 8 C s 184 -3.948124 7 C s
Vector 223 Occ=0.000000D+00 E= 2.193721D+00
MO Center= -1.5D+00, 1.3D+00, -8.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.865055 4 C s 126 -1.743222 5 C s
26 -1.382802 1 C dxz 217 -1.270168 8 C s
68 -1.136112 3 C s 113 1.135430 4 C dxz
170 1.046938 6 C dxy 24 0.984866 1 C dxx
55 -0.934234 2 O dxz 72 0.934372 3 C s
Vector 224 Occ=0.000000D+00 E= 2.253027D+00
MO Center= -6.4D-01, 3.5D-01, -3.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.007786 3 C s 97 8.991203 4 C s
184 -8.890297 7 C s 217 -8.686488 8 C s
126 -8.094841 5 C s 155 7.487205 6 C s
214 6.029199 8 C px 188 -5.675558 7 C s
70 5.137585 3 C py 43 -5.002944 2 O s
Vector 225 Occ=0.000000D+00 E= 2.299607D+00
MO Center= 1.6D+00, -1.2D+00, 8.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.249748 5 C s 340 -5.270294 15 H s
140 4.669846 5 C dxx 142 4.557952 5 C dxz
172 -4.107082 6 C dyy 114 -3.927300 4 C dyy
159 3.904741 6 C s 93 -3.509421 4 C s
169 -3.326523 6 C dxx 330 3.163874 14 H s
Vector 226 Occ=0.000000D+00 E= 2.353214D+00
MO Center= 8.8D-01, -6.1D-01, 4.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.112548 15 H s 114 3.581838 4 C dyy
140 -3.265544 5 C dxx 330 -3.176561 14 H s
142 -3.114878 5 C dxz 126 2.953239 5 C s
122 -2.886650 5 C s 39 -2.751607 2 O s
97 -2.498338 4 C s 10 2.215945 1 C s
Vector 227 Occ=0.000000D+00 E= 2.375415D+00
MO Center= 6.5D-01, -5.9D-01, 3.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.406118 3 C s 39 4.217827 2 O s
217 -3.748392 8 C s 201 -3.613020 7 C dyy
350 3.140200 16 H s 180 -3.098670 7 C s
227 2.679999 8 C dxx 188 -2.308269 7 C s
155 -2.159460 6 C s 229 2.114136 8 C dxz
Vector 228 Occ=0.000000D+00 E= 2.385775D+00
MO Center= -1.2D+00, 4.0D-01, -7.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.111110 3 C s 39 2.749476 2 O s
86 2.307095 3 C dyz 229 2.164701 8 C dxz
217 -2.015070 8 C s 232 1.656465 8 C dzz
330 -1.567558 14 H s 114 1.539022 4 C dyy
188 -1.466610 7 C s 231 1.448857 8 C dyz
Vector 229 Occ=0.000000D+00 E= 2.390490D+00
MO Center= 2.0D+00, -1.6D+00, 1.1D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.775309 6 C s 97 -2.444026 4 C s
10 -2.418304 1 C s 39 2.391260 2 O s
126 2.353010 5 C s 213 -2.191521 8 C s
72 -2.063164 3 C s 128 2.061902 5 C py
155 2.041987 6 C s 132 1.915089 5 C py
Vector 230 Occ=0.000000D+00 E= 2.398975D+00
MO Center= -1.5D-01, 5.4D-01, -9.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 6.457667 4 C dyy 330 -6.411479 14 H s
72 5.732224 3 C s 340 4.436364 15 H s
93 3.977741 4 C s 142 -3.447223 5 C dxz
140 -3.068543 5 C dxx 101 2.877966 4 C s
83 2.753123 3 C dxy 213 2.724787 8 C s
Vector 231 Occ=0.000000D+00 E= 2.466810D+00
MO Center= 2.1D+00, -1.9D+00, 1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.423939 7 C s 213 -5.627403 8 C s
156 4.433422 6 C px 159 -4.060260 6 C s
217 3.406147 8 C s 158 3.359134 6 C pz
70 -3.201570 3 C py 155 -2.925724 6 C s
128 2.886849 5 C py 72 -2.671116 3 C s
Vector 232 Occ=0.000000D+00 E= 2.511310D+00
MO Center= 2.1D+00, -1.9D+00, 1.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.917764 5 C s 184 -4.151588 7 C s
213 2.626048 8 C s 97 -2.582116 4 C s
157 -2.050309 6 C py 293 -1.627285 10 S dxx
122 -1.593839 5 C s 214 1.439681 8 C px
281 1.420456 10 S px 140 -1.390444 5 C dxx
Vector 233 Occ=0.000000D+00 E= 2.532599D+00
MO Center= -2.3D-01, 5.0D-01, -1.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.723055 2 O s 159 5.172614 6 C s
230 3.261903 8 C dyy 350 -3.178812 16 H s
85 -3.132856 3 C dyy 201 2.980560 7 C dyy
122 -2.846451 5 C s 93 2.787697 4 C s
103 2.751853 4 C py 83 -2.615800 3 C dxy
Vector 234 Occ=0.000000D+00 E= 2.583847D+00
MO Center= -6.2D-01, 2.5D-02, -3.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.561849 3 C dxy 39 4.469480 2 O s
159 3.419112 6 C s 86 2.936063 3 C dyz
157 -2.871176 6 C py 217 -2.850924 8 C s
229 2.826784 8 C dxz 230 -2.767381 8 C dyy
201 -2.702722 7 C dyy 200 2.592954 7 C dxz
Vector 235 Occ=0.000000D+00 E= 2.687782D+00
MO Center= -2.3D-01, 3.7D-01, -1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.996264 2 O s 70 -3.239586 3 C py
72 2.983473 3 C s 41 -2.903909 2 O py
155 2.834893 6 C s 64 -2.780605 3 C s
350 -2.738961 16 H s 242 -2.620141 9 O s
82 -2.475770 3 C dxx 84 -2.364112 3 C dxz
Vector 236 Occ=0.000000D+00 E= 2.727350D+00
MO Center= -9.8D-01, 6.4D-01, -6.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.345876 4 C s 155 5.342868 6 C s
126 -4.687342 5 C s 83 -4.440403 3 C dxy
330 4.327452 14 H s 184 -4.218615 7 C s
68 -3.866352 3 C s 114 -3.858635 4 C dyy
340 -3.815619 15 H s 213 3.575474 8 C s
Vector 237 Occ=0.000000D+00 E= 2.743758D+00
MO Center= -1.5D+00, 1.3D+00, -8.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.893403 3 C s 97 -5.378317 4 C s
68 4.741333 3 C s 330 -4.394182 14 H s
83 4.316231 3 C dxy 114 4.260830 4 C dyy
213 -4.035740 8 C s 184 3.928638 7 C s
340 3.655299 15 H s 70 -3.512185 3 C py
Vector 238 Occ=0.000000D+00 E= 2.792780D+00
MO Center= 5.2D-01, -6.3D-01, 5.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.550437 10 S s 267 2.363067 10 S s
161 2.232898 6 C py 160 -2.071411 6 C px
126 1.940329 5 C s 360 -1.734901 17 H s
184 -1.511785 7 C s 242 1.502004 9 O s
73 -1.392689 3 C px 155 -1.386075 6 C s
Vector 239 Occ=0.000000D+00 E= 2.808153D+00
MO Center= 5.7D-01, -1.2D+00, 7.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.669209 3 C s 126 -3.561732 5 C s
360 2.802502 17 H s 267 -2.636421 10 S s
184 2.580351 7 C s 217 -2.465446 8 C s
157 2.379131 6 C py 156 2.223220 6 C px
97 2.168026 4 C s 242 -2.051633 9 O s
Vector 240 Occ=0.000000D+00 E= 2.822780D+00
MO Center= -9.1D-01, -6.4D-01, -4.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.800221 9 O s 214 4.151142 8 C px
274 -3.563613 10 S s 217 3.142085 8 C s
330 -2.859027 14 H s 114 2.678389 4 C dyy
83 2.603200 3 C dxy 161 -2.601552 6 C py
160 2.546450 6 C px 216 2.520105 8 C pz
Vector 241 Occ=0.000000D+00 E= 2.846631D+00
MO Center= -1.5D+00, 1.3D-02, -9.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.290267 9 O s 68 -7.611334 3 C s
228 -5.982022 8 C dxy 214 5.882539 8 C px
83 -5.464561 3 C dxy 184 -4.639270 7 C s
243 4.586820 9 O px 39 -4.458779 2 O s
159 -4.320286 6 C s 97 4.168352 4 C s
Vector 242 Occ=0.000000D+00 E= 2.987416D+00
MO Center= 8.0D-01, 3.8D-01, 5.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.562772 10 S s 14 -1.228944 1 C s
360 -1.211169 17 H s 157 -1.169067 6 C py
156 -1.136804 6 C px 161 1.123810 6 C py
96 1.043353 4 C pz 154 -0.978713 6 C pz
162 -0.956352 6 C pz 185 -0.913444 7 C px
Vector 243 Occ=0.000000D+00 E= 3.009116D+00
MO Center= 8.3D-01, 2.0D-01, 5.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.292897 10 S s 125 1.230078 5 C pz
155 1.079343 6 C s 340 -1.022372 15 H s
126 -0.967709 5 C s 121 -0.827326 5 C pz
170 0.788430 6 C dxy 183 -0.733335 7 C pz
300 -0.701118 11 H s 97 0.673739 4 C s
Vector 244 Occ=0.000000D+00 E= 3.021846D+00
MO Center= -1.6D+00, 2.0D+00, -9.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.753937 3 C s 300 -5.196572 11 H s
217 -5.081961 8 C s 188 -3.244745 7 C s
12 3.123742 1 C py 274 3.081963 10 S s
6 2.889130 1 C s 69 -2.871269 3 C px
97 2.624700 4 C s 10 -2.511722 1 C s
Vector 245 Occ=0.000000D+00 E= 3.040470D+00
MO Center= -4.3D-01, 2.0D-01, -2.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.802237 3 C s 68 1.197974 3 C s
67 1.093854 3 C pz 300 -1.091948 11 H s
217 -0.962033 8 C s 183 -0.919887 7 C pz
160 -0.859386 6 C px 14 -0.845855 1 C s
340 -0.795551 15 H s 73 -0.783643 3 C px
Vector 246 Occ=0.000000D+00 E= 3.062752D+00
MO Center= -4.8D-01, -2.6D-02, -2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.252556 8 C pz 274 1.202548 10 S s
213 -1.194832 8 C s 340 -1.157455 15 H s
330 -1.129068 14 H s 99 1.112724 4 C py
72 -1.097279 3 C s 97 -1.021535 4 C s
70 -0.987819 3 C py 216 -0.959396 8 C pz
Vector 247 Occ=0.000000D+00 E= 3.073899D+00
MO Center= -4.1D-01, 1.6D+00, -1.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 4.615473 14 H s 97 4.319392 4 C s
72 4.031539 3 C s 43 -3.719659 2 O s
70 3.652900 3 C py 99 -3.611289 4 C py
300 -3.407044 11 H s 39 -2.955933 2 O s
69 -2.943427 3 C px 213 2.862402 8 C s
Vector 248 Occ=0.000000D+00 E= 3.159791D+00
MO Center= -1.9D-01, 2.4D-01, -7.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.208627 8 C s 72 4.928851 3 C s
184 4.871081 7 C s 159 4.494387 6 C s
186 2.711050 7 C py 68 2.689945 3 C s
350 2.663622 16 H s 340 -2.507296 15 H s
126 -2.479860 5 C s 188 -2.467107 7 C s
Vector 249 Occ=0.000000D+00 E= 3.177891D+00
MO Center= 8.3D-02, -1.1D-01, 4.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.151762 7 C s 186 5.037844 7 C py
213 -5.022492 8 C s 68 4.351931 3 C s
214 -4.116499 8 C px 155 -3.884861 6 C s
39 3.790659 2 O s 350 3.757767 16 H s
72 2.797231 3 C s 216 -2.732528 8 C pz
Vector 250 Occ=0.000000D+00 E= 3.219375D+00
MO Center= -1.1D+00, 1.0D+00, -6.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.477993 3 C s 97 -5.901888 4 C s
39 4.181780 2 O s 99 4.083099 4 C py
10 4.061554 1 C s 217 -3.765314 8 C s
72 3.458504 3 C s 159 3.180491 6 C s
126 3.090770 5 C s 69 2.844886 3 C px
Vector 251 Occ=0.000000D+00 E= 3.238860D+00
MO Center= -5.6D-01, 7.7D-01, -2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.848570 3 C s 39 4.499177 2 O s
72 4.507882 3 C s 97 -4.157088 4 C s
217 -3.601848 8 C s 43 -3.074780 2 O s
10 2.467510 1 C s 126 2.367453 5 C s
99 2.339548 4 C py 188 -2.187544 7 C s
Vector 252 Occ=0.000000D+00 E= 3.282146D+00
MO Center= -5.5D-01, 6.1D-01, -3.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.128514 2 O s 320 2.700612 13 H s
184 2.517669 7 C s 10 -2.477230 1 C s
72 -1.664558 3 C s 213 -1.422207 8 C s
155 -1.353168 6 C s 14 1.222049 1 C s
186 1.170854 7 C py 6 -1.117529 1 C s
Vector 253 Occ=0.000000D+00 E= 3.288074D+00
MO Center= -8.1D-01, 6.9D-01, -4.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.474372 2 O s 10 -3.944833 1 C s
310 3.383809 12 H s 72 -2.932302 3 C s
320 2.881223 13 H s 242 2.441834 9 O s
246 -1.627707 9 O s 14 1.602161 1 C s
6 -1.575777 1 C s 101 -1.471340 4 C s
Vector 254 Occ=0.000000D+00 E= 3.292908D+00
MO Center= -8.4D-02, 4.4D-01, 1.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.022952 9 O s 184 -1.800492 7 C s
213 1.548150 8 C s 217 1.527332 8 C s
72 -1.495556 3 C s 97 1.342925 4 C s
155 1.278919 6 C s 126 -1.248620 5 C s
214 0.979099 8 C px 310 0.980427 12 H s
Vector 255 Occ=0.000000D+00 E= 3.304806D+00
MO Center= -2.0D+00, 1.4D+00, -1.3D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.123891 7 C s 213 -3.603773 8 C s
126 3.097188 5 C s 242 -2.879455 9 O s
155 -2.826799 6 C s 97 -2.721813 4 C s
72 2.478504 3 C s 186 2.094197 7 C py
217 -1.655521 8 C s 214 -1.625370 8 C px
Vector 256 Occ=0.000000D+00 E= 3.311414D+00
MO Center= -1.3D+00, 1.0D+00, -6.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.788504 7 C s 213 -3.634599 8 C s
242 -3.619161 9 O s 126 3.318953 5 C s
155 -3.002921 6 C s 97 -2.677466 4 C s
186 2.273540 7 C py 72 2.238535 3 C s
274 -2.064205 10 S s 214 -1.925504 8 C px
Vector 257 Occ=0.000000D+00 E= 3.368107D+00
MO Center= -1.3D-01, 2.5D-01, -5.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.854404 5 C s 97 -6.756329 4 C s
184 4.573105 7 C s 68 4.299194 3 C s
99 3.751997 4 C py 72 3.148826 3 C s
127 -3.059660 5 C px 330 -2.669495 14 H s
122 -2.605129 5 C s 93 2.373491 4 C s
Vector 258 Occ=0.000000D+00 E= 3.417390D+00
MO Center= -9.3D-01, 4.8D-01, -5.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.214508 9 O s 213 2.741965 8 C s
155 -2.567309 6 C s 310 -2.415192 12 H s
320 -2.424564 13 H s 340 2.154857 15 H s
39 -1.960747 2 O s 6 1.900295 1 C s
14 -1.800334 1 C s 72 1.716777 3 C s
Vector 259 Occ=0.000000D+00 E= 3.447201D+00
MO Center= -5.0D-01, 6.3D-01, -2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.618614 8 C s 126 -2.178072 5 C s
242 1.861673 9 O s 184 -1.708973 7 C s
159 -1.642311 6 C s 155 1.517498 6 C s
274 1.256326 10 S s 186 -1.067454 7 C py
320 -0.923603 13 H s 216 0.914904 8 C pz
Vector 260 Occ=0.000000D+00 E= 3.457847D+00
MO Center= -3.6D-02, 3.2D-01, 1.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.264000 9 O s 155 4.757059 6 C s
184 -3.832019 7 C s 213 3.449694 8 C s
186 -3.049824 7 C py 214 2.099699 8 C px
39 1.958970 2 O s 68 -1.731153 3 C s
157 1.715970 6 C py 97 -1.637844 4 C s
Vector 261 Occ=0.000000D+00 E= 3.473377D+00
MO Center= 3.7D-01, 3.1D-01, 2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.540594 6 C s 217 -4.378183 8 C s
72 3.986476 3 C s 155 -4.003777 6 C s
126 3.861064 5 C s 213 -2.804031 8 C s
74 -2.608195 3 C py 68 2.435066 3 C s
330 -2.271493 14 H s 188 -2.164033 7 C s
Vector 262 Occ=0.000000D+00 E= 3.485329D+00
MO Center= -2.0D-01, 6.5D-01, -9.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.950033 3 C s 217 -6.733821 8 C s
97 -5.688858 4 C s 159 5.428254 6 C s
155 -3.401413 6 C s 188 -3.362907 7 C s
74 -3.250100 3 C py 340 2.420874 15 H s
184 1.947309 7 C s 93 1.829935 4 C s
Vector 263 Occ=0.000000D+00 E= 3.491474D+00
MO Center= 1.0D-02, -1.7D-01, 3.9D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.446148 6 C s 242 2.099594 9 O s
217 1.553267 8 C s 72 -1.516958 3 C s
68 -1.475747 3 C s 185 -0.982304 7 C px
196 -0.986643 7 C dyz 213 -0.951694 8 C s
184 -0.864499 7 C s 202 0.852346 7 C dyz
Vector 264 Occ=0.000000D+00 E= 3.499284D+00
MO Center= -2.9D-01, 5.1D-02, -1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.098645 6 C s 68 -7.296963 3 C s
242 6.131862 9 O s 97 5.006736 4 C s
184 -3.430853 7 C s 10 -2.619583 1 C s
69 -2.294249 3 C px 98 -2.213006 4 C px
127 2.182863 5 C px 217 2.143751 8 C s
Vector 265 Occ=0.000000D+00 E= 3.519654D+00
MO Center= -3.3D-01, 4.4D-01, -1.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.860599 4 C s 184 -3.501237 7 C s
242 3.402356 9 O s 213 2.648777 8 C s
10 -2.364238 1 C s 246 -1.859515 9 O s
69 -1.589916 3 C px 155 -1.365435 6 C s
171 -1.267508 6 C dxz 143 1.183350 5 C dyy
Vector 266 Occ=0.000000D+00 E= 3.547541D+00
MO Center= 4.8D-02, 7.3D-01, 7.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.164423 4 C s 213 -2.921995 8 C s
159 2.478503 6 C s 350 2.435933 16 H s
39 -2.263701 2 O s 215 -2.187766 8 C py
217 -2.190993 8 C s 127 2.126562 5 C px
99 -2.104381 4 C py 10 1.776369 1 C s
Vector 267 Occ=0.000000D+00 E= 3.552503D+00
MO Center= 3.5D-02, 1.9D-01, 3.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.924173 7 C s 213 -1.916892 8 C s
242 -1.701927 9 O s 214 -1.428912 8 C px
186 0.989909 7 C py 159 0.856434 6 C s
70 -0.830518 3 C py 156 0.826254 6 C px
274 -0.754687 10 S s 69 0.685970 3 C px
Vector 268 Occ=0.000000D+00 E= 3.568926D+00
MO Center= -4.5D-01, 7.0D-01, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.889388 7 C s 97 -5.165645 4 C s
213 -4.300845 8 C s 155 -3.985072 6 C s
242 -3.965664 9 O s 68 3.772454 3 C s
214 -3.202893 8 C px 186 2.835031 7 C py
126 2.188144 5 C s 216 -1.960871 8 C pz
Vector 269 Occ=0.000000D+00 E= 3.571465D+00
MO Center= -2.0D-01, 2.0D-01, -9.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.284991 7 C s 242 -6.119438 9 O s
213 -5.623110 8 C s 97 -5.121479 4 C s
186 5.055291 7 C py 214 -5.063647 8 C px
155 -4.578281 6 C s 216 -3.411977 8 C pz
68 3.224178 3 C s 159 -2.641743 6 C s
Vector 270 Occ=0.000000D+00 E= 3.579039D+00
MO Center= -2.2D-01, 3.2D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.739583 4 C s 71 -0.978850 3 C pz
72 0.882182 3 C s 80 0.879437 3 C dyz
225 -0.869081 8 C dyz 231 0.869785 8 C dyz
98 -0.719855 4 C px 184 -0.673202 7 C s
10 -0.643956 1 C s 202 -0.635965 7 C dyz
Vector 271 Occ=0.000000D+00 E= 3.622084D+00
MO Center= 1.8D-01, -5.4D-03, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.098245 5 C s 97 -4.236919 4 C s
213 -3.419792 8 C s 39 3.398575 2 O s
155 -2.543002 6 C s 70 -2.277432 3 C py
214 -2.273923 8 C px 159 -2.262357 6 C s
242 -1.932195 9 O s 122 -1.866737 5 C s
Vector 272 Occ=0.000000D+00 E= 3.639399D+00
MO Center= -1.5D+00, 1.3D+00, -8.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.014688 8 C s 126 -8.385763 5 C s
39 -8.053145 2 O s 155 6.682242 6 C s
184 -6.509679 7 C s 68 -6.405091 3 C s
97 6.135366 4 C s 242 5.781484 9 O s
99 -4.626557 4 C py 70 4.419700 3 C py
Vector 273 Occ=0.000000D+00 E= 3.684223D+00
MO Center= -1.2D+00, 6.9D-01, -6.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.856184 8 C s 126 -4.881598 5 C s
39 4.477415 2 O s 155 3.933394 6 C s
68 -3.414802 3 C s 184 -3.030192 7 C s
159 2.881920 6 C s 350 -2.843163 16 H s
217 -2.508298 8 C s 97 2.409394 4 C s
Vector 274 Occ=0.000000D+00 E= 3.690805D+00
MO Center= -2.1D+00, 1.5D+00, -1.2D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.879195 8 C s 310 -3.385788 12 H s
9 2.599811 1 C pz 320 2.519688 13 H s
70 2.192291 3 C py 126 -2.198382 5 C s
28 -1.882076 1 C dyz 13 1.868220 1 C pz
184 -1.855445 7 C s 155 1.830247 6 C s
Vector 275 Occ=0.000000D+00 E= 3.699259D+00
MO Center= -1.8D-01, 1.4D-01, -9.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.268752 6 C s 70 -4.716006 3 C py
39 3.931502 2 O s 217 -3.534599 8 C s
74 -3.301981 3 C py 43 3.273049 2 O s
157 2.898094 6 C py 242 -2.580699 9 O s
102 -2.486732 4 C px 99 2.433371 4 C py
Vector 276 Occ=0.000000D+00 E= 3.712252D+00
MO Center= 2.6D-01, 1.8D-01, 1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.142450 5 C s 97 -0.913828 4 C s
159 0.889556 6 C s 115 -0.831795 4 C dyz
232 -0.826247 8 C dzz 229 -0.818477 8 C dxz
310 0.771832 12 H s 129 -0.765407 5 C pz
155 -0.767821 6 C s 39 0.754533 2 O s
Vector 277 Occ=0.000000D+00 E= 3.720376D+00
MO Center= 1.5D-01, 1.7D-01, 1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -1.115075 6 C s 228 1.113948 8 C dxy
68 1.092716 3 C s 97 -0.960194 4 C s
138 0.839678 5 C dyz 225 0.817510 8 C dyz
70 0.802707 3 C py 231 -0.799549 8 C dyz
126 0.767245 5 C s 184 0.719885 7 C s
Vector 278 Occ=0.000000D+00 E= 3.740689D+00
MO Center= 5.4D-02, 3.7D-01, 7.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.067894 4 C s 68 14.426311 3 C s
126 10.884316 5 C s 155 -9.531277 6 C s
184 7.561187 7 C s 99 5.627674 4 C py
213 -5.626341 8 C s 69 5.071354 3 C px
214 -4.572941 8 C px 127 -4.191681 5 C px
Vector 279 Occ=0.000000D+00 E= 3.762150D+00
MO Center= 2.2D-01, 9.8D-02, 1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.489791 3 C s 97 -4.568049 4 C s
213 -3.523584 8 C s 126 2.828258 5 C s
155 -2.506867 6 C s 184 2.355115 7 C s
186 1.947439 7 C py 10 1.585263 1 C s
98 1.453045 4 C px 242 -1.408008 9 O s
Vector 280 Occ=0.000000D+00 E= 3.767085D+00
MO Center= -9.9D-02, 3.0D-01, -3.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.128916 6 C s 72 3.993658 3 C s
184 -3.781859 7 C s 217 -2.965842 8 C s
68 2.572101 3 C s 126 -2.309679 5 C s
10 2.197716 1 C s 160 -1.882072 6 C px
188 -1.882330 7 C s 330 -1.783775 14 H s
Vector 281 Occ=0.000000D+00 E= 3.775211D+00
MO Center= -4.1D-02, 4.2D-01, 2.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.014932 6 C s 126 6.801407 5 C s
157 -2.766165 6 C py 72 -2.396846 3 C s
159 -2.407376 6 C s 217 2.249670 8 C s
128 -2.215990 5 C py 74 2.078519 3 C py
127 -2.072551 5 C px 97 -2.059779 4 C s
Vector 282 Occ=0.000000D+00 E= 3.783126D+00
MO Center= -3.6D-02, 3.7D-01, 4.1D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -12.250421 6 C s 126 11.717109 5 C s
97 -7.192259 4 C s 184 7.170067 7 C s
68 6.979021 3 C s 213 -5.747090 8 C s
99 4.203241 4 C py 157 -4.221616 6 C py
72 -3.983665 3 C s 186 3.922062 7 C py
Vector 283 Occ=0.000000D+00 E= 3.826005D+00
MO Center= -9.1D-02, 5.5D-01, -1.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.531127 8 C s 68 -5.211671 3 C s
184 -4.891063 7 C s 340 -4.198907 15 H s
217 -3.921842 8 C s 330 3.934808 14 H s
39 -3.551724 2 O s 155 3.115233 6 C s
10 2.877381 1 C s 70 2.831574 3 C py
Vector 284 Occ=0.000000D+00 E= 3.851360D+00
MO Center= -1.2D+00, 9.2D-01, -7.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.784726 2 O s 72 5.612495 3 C s
68 5.141120 3 C s 155 -5.149700 6 C s
184 5.082018 7 C s 213 -5.103034 8 C s
126 5.029429 5 C s 97 -4.444742 4 C s
70 -4.080928 3 C py 242 -3.995122 9 O s
Vector 285 Occ=0.000000D+00 E= 3.861197D+00
MO Center= -2.1D-01, 3.3D-01, -7.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.189031 3 C s 213 -6.198900 8 C s
155 -5.390834 6 C s 126 5.346342 5 C s
184 5.175510 7 C s 97 -4.487198 4 C s
72 3.930597 3 C s 39 3.445412 2 O s
214 -3.046540 8 C px 70 -2.890740 3 C py
Vector 286 Occ=0.000000D+00 E= 3.894149D+00
MO Center= 1.4D-01, -3.3D-01, 3.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.777754 8 C s 126 -5.513331 5 C s
68 -5.258730 3 C s 70 4.880361 3 C py
97 4.808537 4 C s 155 4.637995 6 C s
217 4.013924 8 C s 184 -3.942078 7 C s
274 -3.329607 10 S s 39 -3.263176 2 O s
Vector 287 Occ=0.000000D+00 E= 3.901535D+00
MO Center= 1.3D+00, -2.2D+00, 1.6D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.732364 8 C s 159 6.443626 6 C s
217 -4.794314 8 C s 184 4.744895 7 C s
68 4.356717 3 C s 97 -4.084862 4 C s
155 -3.472799 6 C s 126 3.269955 5 C s
101 -2.847892 4 C s 74 -2.409980 3 C py
Vector 288 Occ=0.000000D+00 E= 3.918234D+00
MO Center= 3.7D-01, -1.5D-01, 4.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.510825 5 C s 267 -2.443297 10 S s
157 -1.751448 6 C py 159 1.733732 6 C s
160 1.727174 6 C px 274 -1.549024 10 S s
161 -1.515311 6 C py 266 -1.357956 10 S s
231 -1.296508 8 C dyz 144 1.127633 5 C dyz
Vector 289 Occ=0.000000D+00 E= 3.927678D+00
MO Center= 3.6D-01, -4.8D-01, 4.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.727319 10 S s 68 2.998255 3 C s
266 2.420154 10 S s 184 1.922724 7 C s
159 -1.885235 6 C s 213 -1.720797 8 C s
14 -1.567768 1 C s 160 -1.484187 6 C px
157 1.467084 6 C py 228 1.388969 8 C dxy
Vector 290 Occ=0.000000D+00 E= 3.953922D+00
MO Center= 5.5D-01, -3.7D-01, 4.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.841663 8 C s 217 3.631588 8 C s
184 -3.491353 7 C s 14 -2.710652 1 C s
155 2.646473 6 C s 122 2.573660 5 C s
143 2.502338 5 C dyy 98 -2.350535 4 C px
274 -2.298400 10 S s 156 -2.276334 6 C px
Vector 291 Occ=0.000000D+00 E= 3.967382D+00
MO Center= -2.6D+00, 1.8D+00, -1.5D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.228494 8 C s 159 -1.018330 6 C s
161 -0.772929 6 C py 199 -0.752790 7 C dxy
274 -0.714416 10 S s 185 -0.685972 7 C px
160 0.660571 6 C px 103 -0.644600 4 C py
305 -0.643960 11 H pz 314 0.595454 12 H py
Vector 292 Occ=0.000000D+00 E= 3.978329D+00
MO Center= -2.1D-01, 3.9D-01, 1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.838901 3 C s 213 -9.017003 8 C s
155 -6.851264 6 C s 184 6.795742 7 C s
97 -6.736702 4 C s 126 6.122409 5 C s
70 -4.647192 3 C py 214 -4.300683 8 C px
242 -3.783224 9 O s 186 3.659495 7 C py
Vector 293 Occ=0.000000D+00 E= 3.990172D+00
MO Center= -4.5D-01, -2.1D-01, -9.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 3.826636 8 C py 126 3.327124 5 C s
10 3.095949 1 C s 184 3.079734 7 C s
70 2.924445 3 C py 155 -2.796819 6 C s
97 -2.143891 4 C s 185 -2.008182 7 C px
14 1.992053 1 C s 39 -1.797322 2 O s
Vector 294 Occ=0.000000D+00 E= 4.027715D+00
MO Center= 8.5D-02, -4.4D-01, 4.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.420065 5 C s 155 -3.632659 6 C s
242 3.072229 9 O s 97 -2.895878 4 C s
127 -2.143194 5 C px 266 2.045366 10 S s
170 1.971179 6 C dxy 172 1.804562 6 C dyy
267 1.785290 10 S s 199 1.771883 7 C dxy
Vector 295 Occ=0.000000D+00 E= 4.087823D+00
MO Center= -2.7D+00, 1.5D+00, -1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.104116 10 S s 217 1.017114 8 C s
160 0.819369 6 C px 323 -0.774412 13 H px
161 -0.676580 6 C py 326 0.652188 13 H px
318 -0.635962 12 H pz 68 0.619881 3 C s
188 0.608512 7 C s 267 -0.606389 10 S s
Vector 296 Occ=0.000000D+00 E= 4.101271D+00
MO Center= -4.6D-01, 7.8D-01, -2.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.283485 3 C s 155 6.198040 6 C s
68 -5.645541 3 C s 213 5.545773 8 C s
217 -4.910133 8 C s 184 -4.857793 7 C s
126 -3.815155 5 C s 101 3.611740 4 C s
97 3.567923 4 C s 188 -3.479984 7 C s
Vector 297 Occ=0.000000D+00 E= 4.121794D+00
MO Center= 6.3D-01, 1.0D+00, 4.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -8.998644 8 C s 68 8.796006 3 C s
155 -8.379249 6 C s 184 7.319842 7 C s
126 6.440315 5 C s 97 -5.746496 4 C s
70 -3.811957 3 C py 72 3.349856 3 C s
215 -3.100947 8 C py 83 -2.944148 3 C dxy
Vector 298 Occ=0.000000D+00 E= 4.125792D+00
MO Center= 3.7D-01, 8.4D-01, 3.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.029576 3 C s 155 -8.867716 6 C s
213 -8.743103 8 C s 184 7.716265 7 C s
126 6.588926 5 C s 97 -6.044589 4 C s
70 -3.568354 3 C py 215 -3.003599 8 C py
83 -2.973243 3 C dxy 99 2.766544 4 C py
Vector 299 Occ=0.000000D+00 E= 4.161779D+00
MO Center= 6.7D-01, -6.1D-01, 4.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.684156 3 C s 213 -4.463672 8 C s
155 -4.367971 6 C s 184 3.695203 7 C s
126 3.257474 5 C s 97 -2.776947 4 C s
70 -1.964556 3 C py 99 1.494566 4 C py
186 1.489528 7 C py 214 -1.482529 8 C px
Vector 300 Occ=0.000000D+00 E= 4.172682D+00
MO Center= 7.3D-01, 1.6D-01, 4.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.987860 6 C px 274 -0.766996 10 S s
267 -0.717809 10 S s 355 0.638058 16 H pz
266 -0.629623 10 S s 217 0.624380 8 C s
335 -0.578661 14 H pz 72 -0.565043 3 C s
202 -0.547281 7 C dyz 338 0.547820 14 H pz
Vector 301 Occ=0.000000D+00 E= 4.192283D+00
MO Center= -8.3D-01, 1.0D+00, -4.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.328398 3 C s 155 -3.292860 6 C s
97 -2.961769 4 C s 64 -2.608519 3 C s
126 2.327294 5 C s 151 2.238088 6 C s
274 -2.189078 10 S s 72 2.103431 3 C s
180 -2.089857 7 C s 184 1.953531 7 C s
Vector 302 Occ=0.000000D+00 E= 4.225973D+00
MO Center= -4.1D-01, 5.6D-01, -2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.009741 4 C s 184 -8.893681 7 C s
155 6.947953 6 C s 126 -6.088446 5 C s
68 -5.295111 3 C s 213 5.028757 8 C s
114 -4.278217 4 C dyy 330 4.209489 14 H s
93 -3.416290 4 C s 340 -2.986950 15 H s
Vector 303 Occ=0.000000D+00 E= 4.243595D+00
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.925841 4 C s 126 -1.816654 5 C s
68 -1.791025 3 C s 10 -1.580939 1 C s
340 -1.557096 15 H s 184 -1.529102 7 C s
155 1.322260 6 C s 159 1.255733 6 C s
114 -1.201520 4 C dyy 213 1.144441 8 C s
Vector 304 Occ=0.000000D+00 E= 4.261337D+00
MO Center= -3.2D-01, 1.8D-01, -1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.515547 5 C s 97 -6.483202 4 C s
155 -6.023751 6 C s 184 4.795369 7 C s
159 4.373519 6 C s 213 -3.639181 8 C s
68 2.737004 3 C s 217 -2.733487 8 C s
122 -2.671981 5 C s 99 2.149290 4 C py
Vector 305 Occ=0.000000D+00 E= 4.275480D+00
MO Center= -6.5D-01, 5.8D-01, -3.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.957245 5 C s 97 -4.744085 4 C s
155 -3.651182 6 C s 122 -3.401967 5 C s
340 3.393891 15 H s 68 3.291395 3 C s
350 -3.187880 16 H s 201 2.744802 7 C dyy
213 -2.618032 8 C s 140 -2.532739 5 C dxx
Vector 306 Occ=0.000000D+00 E= 4.289458D+00
MO Center= 6.1D-02, -7.0D-02, 1.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.845047 6 C s 217 -4.281592 8 C s
242 -2.979497 9 O s 267 -2.860301 10 S s
184 2.798193 7 C s 266 -2.750708 10 S s
72 2.594838 3 C s 74 -2.469449 3 C py
155 -2.387895 6 C s 68 -2.265155 3 C s
Vector 307 Occ=0.000000D+00 E= 4.305245D+00
MO Center= -1.3D+00, 7.2D-01, -7.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.778240 8 C s 159 -4.746261 6 C s
97 4.465311 4 C s 126 -4.257530 5 C s
72 -3.428019 3 C s 350 2.596580 16 H s
330 2.534922 14 H s 114 -2.497224 4 C dyy
188 2.478810 7 C s 122 2.441746 5 C s
Vector 308 Occ=0.000000D+00 E= 4.322484D+00
MO Center= 1.1D+00, -1.8D-01, 9.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.535572 7 C s 97 -4.857568 4 C s
68 3.814906 3 C s 213 -3.371410 8 C s
266 3.108424 10 S s 267 3.068047 10 S s
161 2.511699 6 C py 159 2.482687 6 C s
340 -2.262510 15 H s 128 2.227746 5 C py
Vector 309 Occ=0.000000D+00 E= 4.359306D+00
MO Center= 4.5D-01, -6.2D-02, 3.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.175452 6 C s 126 7.703469 5 C s
184 6.509460 7 C s 97 -5.695936 4 C s
213 -5.282958 8 C s 180 -4.802448 7 C s
93 4.697395 4 C s 122 -4.658988 5 C s
72 4.633320 3 C s 151 4.574600 6 C s
Vector 310 Occ=0.000000D+00 E= 4.395699D+00
MO Center= -2.9D-01, -4.4D-02, -1.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.563424 6 C s 217 4.222372 8 C s
159 -3.913539 6 C s 39 3.754479 2 O s
70 -2.916354 3 C py 213 -2.840801 8 C s
184 -2.531020 7 C s 72 -2.353332 3 C s
185 -2.251980 7 C px 340 -2.253667 15 H s
Vector 311 Occ=0.000000D+00 E= 4.428252D+00
MO Center= -1.8D+00, 1.0D+00, -9.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.402405 1 C s 155 3.941777 6 C s
72 3.439894 3 C s 39 -3.123731 2 O s
43 -3.094988 2 O s 14 2.643849 1 C s
126 -2.450567 5 C s 215 2.373063 8 C py
101 2.093086 4 C s 70 1.901204 3 C py
Vector 312 Occ=0.000000D+00 E= 4.467982D+00
MO Center= 2.2D-01, 1.2D-01, 2.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.343609 4 C s 217 -5.806157 8 C s
68 -5.716427 3 C s 72 5.734025 3 C s
155 -3.413377 6 C s 93 -3.369601 4 C s
201 3.098557 7 C dyy 340 -3.084813 15 H s
188 -3.059517 7 C s 350 -2.894081 16 H s
Vector 313 Occ=0.000000D+00 E= 4.490327D+00
MO Center= 7.9D-01, 1.2D+00, 5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -5.758374 5 C py 98 5.696641 4 C px
184 -5.105845 7 C s 70 4.860506 3 C py
72 -3.831069 3 C s 100 3.643116 4 C pz
157 -3.576022 6 C py 156 -3.535820 6 C px
185 -3.112296 7 C px 99 -2.889948 4 C py
Vector 314 Occ=0.000000D+00 E= 4.553504D+00
MO Center= -6.7D-02, -4.8D-01, -6.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.648673 8 C s 340 -5.078662 15 H s
142 4.481230 5 C dxz 72 4.299544 3 C s
159 -4.192682 6 C s 114 -3.858938 4 C dyy
330 3.861941 14 H s 141 3.372888 5 C dxy
101 3.294003 4 C s 185 3.226653 7 C px
Vector 315 Occ=0.000000D+00 E= 4.586316D+00
MO Center= 3.3D-01, -1.3D-02, 2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 4.425205 14 H s 114 -3.850634 4 C dyy
155 3.835638 6 C s 72 -3.479276 3 C s
170 -3.173105 6 C dxy 215 3.116151 8 C py
340 -3.129950 15 H s 69 2.847966 3 C px
185 -2.833368 7 C px 83 -2.776981 3 C dxy
Vector 316 Occ=0.000000D+00 E= 4.646883D+00
MO Center= -1.4D+00, 1.1D+00, -8.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.279120 8 C s 70 3.818943 3 C py
83 3.829952 3 C dxy 10 3.679910 1 C s
228 3.047659 8 C dxy 215 2.986818 8 C py
230 -2.948129 8 C dyy 72 2.603923 3 C s
170 -2.496696 6 C dxy 86 2.436537 3 C dyz
Vector 317 Occ=0.000000D+00 E= 4.725772D+00
MO Center= -6.9D-01, 1.0D+00, -3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.493399 3 C s 83 -4.877784 3 C dxy
230 4.759429 8 C dyy 93 4.424135 4 C s
122 -4.048174 5 C s 98 3.880843 4 C px
209 3.877838 8 C s 97 -3.790827 4 C s
64 -3.616265 3 C s 128 -3.634265 5 C py
Vector 318 Occ=0.000000D+00 E= 4.879370D+00
MO Center= 4.3D-01, 5.7D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.286610 3 C s 217 -5.945154 8 C s
97 4.726584 4 C s 159 3.525199 6 C s
188 -3.338635 7 C s 184 -3.184998 7 C s
350 2.938562 16 H s 83 2.721942 3 C dxy
160 -2.413767 6 C px 74 -2.376162 3 C py
Vector 319 Occ=0.000000D+00 E= 4.931431D+00
MO Center= 2.8D-01, 6.2D-02, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.506967 15 H s 68 3.581823 3 C s
142 -3.459401 5 C dxz 141 -3.097815 5 C dxy
330 -2.826208 14 H s 114 2.519558 4 C dyy
126 -2.329502 5 C s 43 -2.317854 2 O s
213 2.149099 8 C s 155 -2.107372 6 C s
Vector 320 Occ=0.000000D+00 E= 5.131173D+00
MO Center= 4.1D-01, 2.5D-02, 2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.726867 6 C s 217 -3.500935 8 C s
74 -2.552054 3 C py 161 2.320829 6 C py
68 2.284131 3 C s 103 2.295133 4 C py
201 2.259117 7 C dyy 274 2.208159 10 S s
170 2.078965 6 C dxy 184 1.990880 7 C s
Vector 321 Occ=0.000000D+00 E= 5.171469D+00
MO Center= -2.6D+00, 1.6D+00, -1.5D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.185472 1 C pz 22 -1.098409 1 C dyz
72 -1.086020 3 C s 310 -0.836086 12 H s
325 0.724416 13 H pz 320 0.688398 13 H s
19 0.638333 1 C dxy 217 0.635564 8 C s
7 -0.624546 1 C px 313 -0.587401 12 H px
Vector 322 Occ=0.000000D+00 E= 5.207581D+00
MO Center= -1.5D+00, 2.0D+00, -9.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.475973 3 C s 38 1.280450 2 O pz
42 -1.030126 2 O pz 217 -1.024399 8 C s
34 -1.000370 2 O pz 188 -0.739659 7 C s
75 -0.725899 3 C pz 36 -0.705439 2 O px
160 -0.688489 6 C px 213 0.676828 8 C s
Vector 323 Occ=0.000000D+00 E= 5.230182D+00
MO Center= -2.4D+00, 2.1D+00, -1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.718103 3 C py 39 -1.608658 2 O s
8 -1.513332 1 C py 213 1.421098 8 C s
300 1.165147 11 H s 68 -1.140718 3 C s
215 1.132397 8 C py 16 1.004359 1 C py
304 -0.887442 11 H py 19 0.827929 1 C dxy
Vector 324 Occ=0.000000D+00 E= 5.235151D+00
MO Center= 3.5D-01, -3.5D-01, 2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.857236 3 C s 217 -2.578250 8 C s
188 -1.805391 7 C s 182 -1.436265 7 C py
219 -1.430921 8 C py 101 1.391969 4 C s
131 1.294585 5 C px 211 -1.206860 8 C py
94 -1.193230 4 C px 190 1.142242 7 C py
Vector 325 Occ=0.000000D+00 E= 5.301799D+00
MO Center= -1.7D-01, 6.2D-01, -5.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.167034 3 C s 217 -2.943135 8 C s
114 2.828041 4 C dyy 142 -2.218518 5 C dxz
340 2.209630 15 H s 330 -2.069940 14 H s
140 -2.034908 5 C dxx 83 1.932719 3 C dxy
188 -1.864233 7 C s 93 1.605365 4 C s
Vector 326 Occ=0.000000D+00 E= 5.307971D+00
MO Center= -1.1D+00, 4.9D-03, -7.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.446569 3 C s 217 -2.120577 8 C s
114 1.956759 4 C dyy 83 1.601421 3 C dxy
142 -1.602871 5 C dxz 340 1.505486 15 H s
213 1.453048 8 C s 330 -1.446768 14 H s
184 -1.385363 7 C s 140 -1.321244 5 C dxx
Vector 327 Occ=0.000000D+00 E= 5.362719D+00
MO Center= 3.3D-01, 1.4D-02, 2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.979775 3 C s 217 -3.324603 8 C s
124 2.602108 5 C py 112 2.056614 4 C dxy
188 -2.004970 7 C s 153 1.875954 6 C py
94 -1.802491 4 C px 97 -1.745787 4 C s
181 1.731298 7 C px 101 1.722283 4 C s
Vector 328 Occ=0.000000D+00 E= 5.627716D+00
MO Center= -1.6D+00, -3.7D-03, -1.0D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.234341 3 C py 72 3.492814 3 C s
215 3.280952 8 C py 217 -3.012048 8 C s
10 2.861011 1 C s 43 -2.275291 2 O s
159 2.086420 6 C s 99 -1.899201 4 C py
228 1.886034 8 C dxy 185 -1.864535 7 C px
Vector 329 Occ=0.000000D+00 E= 5.718365D+00
MO Center= -1.4D+00, 1.4D+00, -8.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.385632 4 C s 215 -3.428550 8 C py
69 -3.254875 3 C px 126 -3.022938 5 C s
184 -2.611512 7 C s 185 2.192507 7 C px
71 -2.145116 3 C pz 155 2.051746 6 C s
213 1.906501 8 C s 98 -1.815839 4 C px
Vector 330 Occ=0.000000D+00 E= 6.085809D+00
MO Center= -1.2D+00, 1.8D+00, -7.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.872863 8 C s 97 3.372823 4 C s
83 2.732094 3 C dxy 70 2.710350 3 C py
184 -2.693078 7 C s 68 -2.522175 3 C s
214 2.297244 8 C px 126 -1.935411 5 C s
159 1.824513 6 C s 86 1.741026 3 C dyz
Vector 331 Occ=0.000000D+00 E= 6.483722D+00
MO Center= -1.6D+00, -4.4D-01, -1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.663105 4 C s 68 4.537513 3 C s
184 4.294112 7 C s 72 -3.832400 3 C s
155 -3.660872 6 C s 126 3.302201 5 C s
213 -3.302176 8 C s 217 3.315660 8 C s
229 -3.009878 8 C dxz 83 -2.955747 3 C dxy
Vector 332 Occ=0.000000D+00 E= 7.049774D+00
MO Center= -1.9D+00, -5.7D-01, -1.2D+00, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 1.561655 9 O dyz 251 -0.921375 9 O dxy
260 -0.822655 9 O dyz 257 0.476186 9 O dxy
159 0.459050 6 C s 231 0.441668 8 C dyz
10 0.436816 1 C s 217 -0.361744 8 C s
252 -0.349704 9 O dxz 14 0.335705 1 C s
Vector 333 Occ=0.000000D+00 E= 7.121217D+00
MO Center= -1.4D+00, 1.8D+00, -9.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.593059 2 O dyz 57 -1.039483 2 O dyz
48 -0.983897 2 O dxy 72 0.734255 3 C s
54 0.619609 2 O dxy 213 -0.615013 8 C s
28 0.566310 1 C dyz 217 -0.487834 8 C s
70 -0.456078 3 C py 39 0.417178 2 O s
Vector 334 Occ=0.000000D+00 E= 7.192601D+00
MO Center= -1.9D+00, -6.0D-01, -1.2D+00, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.872262 1 C s 230 1.738903 8 C dyy
83 -1.695480 3 C dxy 228 -1.336899 8 C dxy
64 -1.107798 3 C s 97 -1.091235 4 C s
43 -1.058912 2 O s 198 -1.041659 7 C dxx
68 1.028213 3 C s 86 -1.025341 3 C dyz
Vector 335 Occ=0.000000D+00 E= 7.199677D+00
MO Center= -1.4D+00, 1.8D+00, -9.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.965940 2 O dxz 47 -0.813905 2 O dxx
52 0.797834 2 O dzz 55 -0.672998 2 O dxz
58 -0.580203 2 O dzz 86 0.582329 3 C dyz
53 0.570155 2 O dxx 70 -0.419013 3 C py
254 0.420304 9 O dyz 26 -0.379233 1 C dxz
Vector 336 Occ=0.000000D+00 E= 7.285546D+00
MO Center= -1.8D+00, -1.5D-01, -1.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -0.803862 9 O dzz 250 0.777412 9 O dxx
252 -0.693858 9 O dxz 261 0.596277 9 O dzz
256 -0.557596 9 O dxx 51 -0.500922 2 O dyz
258 0.501345 9 O dxz 227 -0.453902 8 C dxx
254 -0.450362 9 O dyz 86 0.409901 3 C dyz
Vector 337 Occ=0.000000D+00 E= 7.319142D+00
MO Center= -1.4D+00, 2.0D+00, -8.6D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.403653 2 O s 97 -2.524102 4 C s
41 -1.748709 2 O py 93 1.601282 4 C s
84 -1.558388 3 C dxz 82 -1.459430 3 C dxx
64 -1.312909 3 C s 114 1.209361 4 C dyy
69 1.191519 3 C px 126 1.185393 5 C s
Vector 338 Occ=0.000000D+00 E= 7.516256D+00
MO Center= -1.9D+00, -3.8D-01, -1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.190276 3 C s 228 2.066417 8 C dxy
215 -1.479033 8 C py 231 1.373683 8 C dyz
10 -1.063120 1 C s 251 -1.028395 9 O dxy
83 0.979897 3 C dxy 257 0.961949 9 O dxy
69 -0.938216 3 C px 244 0.900617 9 O py
Vector 339 Occ=0.000000D+00 E= 7.622758D+00
MO Center= -1.8D+00, 1.8D-01, -1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.668521 9 O s 184 -4.160745 7 C s
68 -3.169401 3 C s 214 3.097115 8 C px
155 2.179787 6 C s 97 2.058850 4 C s
213 2.033837 8 C s 227 -2.024635 8 C dxx
216 2.011515 8 C pz 180 1.949907 7 C s
Vector 340 Occ=0.000000D+00 E= 7.699455D+00
MO Center= -1.5D+00, 1.6D+00, -9.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.114095 9 O s 39 -2.792843 2 O s
85 2.238317 3 C dyy 209 -2.159428 8 C s
68 -2.126729 3 C s 184 -2.093386 7 C s
213 2.085525 8 C s 97 1.979977 4 C s
230 -1.845890 8 C dyy 214 1.669433 8 C px
Vector 341 Occ=0.000000D+00 E= 7.746920D+00
MO Center= -1.5D+00, 1.5D+00, -9.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.019733 9 O s 213 -4.980449 8 C s
68 4.899821 3 C s 184 4.147315 7 C s
39 3.779301 2 O s 70 -3.762712 3 C py
214 -3.452954 8 C px 97 -3.349125 4 C s
64 -2.476150 3 C s 155 -2.435683 6 C s
Vector 342 Occ=0.000000D+00 E= 8.763277D+00
MO Center= 8.2D-01, 8.1D-06, 5.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.035031 6 C s 122 3.965267 5 C s
93 2.951059 4 C s 155 2.872791 6 C s
126 2.838599 5 C s 180 2.817816 7 C s
68 2.425565 3 C s 184 1.996043 7 C s
163 -1.862142 6 C dxx 168 -1.868195 6 C dzz
Vector 343 Occ=0.000000D+00 E= 8.880190D+00
MO Center= 2.1D-01, 4.1D-01, 1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.328386 4 C s 68 4.297188 3 C s
180 -3.389577 7 C s 155 -3.033325 6 C s
64 2.898782 3 C s 72 2.739772 3 C s
151 -2.744572 6 C s 97 2.327643 4 C s
108 -1.872021 4 C dyy 110 -1.864606 4 C dzz
Vector 344 Occ=0.000000D+00 E= 8.923605D+00
MO Center= -3.1D-01, -2.1D-02, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 4.799591 8 C s 68 3.797590 3 C s
213 3.340136 8 C s 64 2.873487 3 C s
122 -2.784030 5 C s 180 2.560514 7 C s
184 2.279268 7 C s 221 -2.173235 8 C dxx
224 -2.166769 8 C dyy 226 -2.169680 8 C dzz
Vector 345 Occ=0.000000D+00 E= 8.972602D+00
MO Center= -2.5D+00, 1.9D+00, -1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.360694 1 C s 6 5.344063 1 C s
27 -3.241618 1 C dyy 18 -3.165829 1 C dxx
21 -3.145872 1 C dyy 23 -3.156675 1 C dzz
29 -3.116816 1 C dzz 24 -3.055353 1 C dxx
43 -2.108587 2 O s 14 1.936311 1 C s
Vector 346 Occ=0.000000D+00 E= 9.076195D+00
MO Center= 1.2D-01, 1.8D-01, 9.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.735267 8 C s 126 5.071000 5 C s
68 -4.555264 3 C s 122 3.315552 5 C s
209 3.077034 8 C s 155 -2.687268 6 C s
10 -2.233950 1 C s 151 -2.154829 6 C s
184 -2.091992 7 C s 217 -2.006697 8 C s
Vector 347 Occ=0.000000D+00 E= 9.114354D+00
MO Center= 2.3D-01, 1.0D-01, 1.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.450302 6 C s 97 5.377487 4 C s
184 5.403173 7 C s 68 -4.600440 3 C s
155 -4.187435 6 C s 217 -3.454949 8 C s
180 3.202470 7 C s 93 2.907629 4 C s
151 -2.520484 6 C s 64 -2.384398 3 C s
Vector 348 Occ=0.000000D+00 E= 9.214900D+00
MO Center= 3.4D-01, 2.0D-01, 2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.444485 4 C s 126 7.222772 5 C s
213 -7.092811 8 C s 68 6.886417 3 C s
155 -6.697073 6 C s 184 6.612828 7 C s
159 2.568663 6 C s 122 2.264703 5 C s
93 -2.116063 4 C s 217 -1.978144 8 C s
Vector 349 Occ=0.000000D+00 E= 1.249274D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 5.259596 10 S s 267 4.533392 10 S s
264 -3.194050 10 S s 160 -3.062780 6 C px
274 2.965798 10 S s 161 2.636070 6 C py
287 -2.522035 10 S dxx 290 -2.519701 10 S dyy
292 -2.520186 10 S dzz 217 -2.455237 8 C s
Vector 350 Occ=0.000000D+00 E= 1.750565D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.388270 7 C s 273 -1.282479 10 S pz
270 1.123238 10 S pz 72 1.102041 3 C s
280 0.915089 10 S pz 217 -0.885009 8 C s
157 0.866869 6 C py 156 0.838192 6 C px
185 0.820029 7 C px 128 0.772125 5 C py
Vector 351 Occ=0.000000D+00 E= 1.761067D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.623752 5 C s 274 -1.325936 10 S s
217 1.197902 8 C s 271 1.049703 10 S px
160 1.021284 6 C px 97 -0.966556 4 C s
268 -0.912344 10 S px 272 0.895300 10 S py
72 -0.878032 3 C s 157 -0.864823 6 C py
Vector 352 Occ=0.000000D+00 E= 1.788747D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.527589 7 C s 155 -3.054132 6 C s
126 2.955819 5 C s 159 -2.877201 6 C s
213 -2.385832 8 C s 217 1.952864 8 C s
97 -1.844532 4 C s 156 1.833370 6 C px
157 -1.687857 6 C py 186 1.682442 7 C py
Vector 353 Occ=0.000000D+00 E= 1.799957D+01
MO Center= -1.5D+00, 1.4D+00, -9.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 6.518654 2 O s 39 6.301346 2 O s
238 3.801224 9 O s 242 3.459406 9 O s
50 -2.889871 2 O dyy 47 -2.855862 2 O dxx
52 -2.866347 2 O dzz 53 -2.537830 2 O dxx
58 -2.500951 2 O dzz 56 -2.424937 2 O dyy
Vector 354 Occ=0.000000D+00 E= 1.814236D+01
MO Center= -1.8D+00, 9.9D-03, -1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.645704 9 O s 238 6.325699 9 O s
213 4.874298 8 C s 39 -4.762794 2 O s
68 -4.443764 3 C s 184 -3.877675 7 C s
35 -3.642352 2 O s 214 3.069840 8 C px
97 3.044906 4 C s 72 -3.001761 3 C s
Vector 355 Occ=0.000000D+00 E= 3.489103D+01
MO Center= 4.1D-01, 1.0D-01, 2.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.317087 5 C s 126 3.212125 5 C s
180 3.175769 7 C s 68 3.102234 3 C s
213 3.116326 8 C s 184 2.934487 7 C s
93 2.737025 4 C s 10 2.628628 1 C s
97 2.523115 4 C s 151 2.255145 6 C s
Vector 356 Occ=0.000000D+00 E= 3.551005D+01
MO Center= -2.4D+00, 1.7D+00, -1.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.650377 1 C s 6 4.584274 1 C s
2 -4.364954 1 C s 27 -3.348580 1 C dyy
29 -3.235122 1 C dzz 24 -3.185712 1 C dxx
18 -2.671239 1 C dxx 21 -2.677813 1 C dyy
23 -2.679733 1 C dzz 1 2.444905 1 C s
Vector 357 Occ=0.000000D+00 E= 3.595655D+01
MO Center= 5.6D-01, -2.1D-01, 3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.797890 5 C s 184 -4.725296 7 C s
122 4.040773 5 C s 180 -4.014971 7 C s
118 -3.166660 5 C s 176 3.087040 7 C s
72 2.672071 3 C s 10 -2.520461 1 C s
201 2.422204 7 C dyy 140 -2.368314 5 C dxx
Vector 358 Occ=0.000000D+00 E= 3.601614D+01
MO Center= -2.0D-01, 5.4D-01, -9.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.944975 8 C s 97 -5.084175 4 C s
93 -3.967234 4 C s 209 3.695192 8 C s
184 -3.444935 7 C s 205 -3.255881 8 C s
89 3.114024 4 C s 126 3.043398 5 C s
114 2.597491 4 C dyy 227 -2.556356 8 C dxx
Vector 359 Occ=0.000000D+00 E= 3.625867D+01
MO Center= -1.2D-01, 6.6D-01, -5.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.549114 3 C s 159 -6.058719 6 C s
64 4.202063 3 C s 155 3.917169 6 C s
60 -3.832911 3 C s 97 -3.417484 4 C s
217 3.363206 8 C s 85 -3.310878 3 C dyy
74 3.056575 3 C py 82 -3.033720 3 C dxx
Vector 360 Occ=0.000000D+00 E= 3.632257D+01
MO Center= 5.8D-01, -2.4D-01, 3.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.175818 6 C s 151 4.954289 6 C s
72 -3.660747 3 C s 147 -3.649057 6 C s
217 3.631612 8 C s 159 -2.686004 6 C s
209 -2.663833 8 C s 172 -2.567046 6 C dyy
169 -2.496092 6 C dxx 93 -2.455152 4 C s
Vector 361 Occ=0.000000D+00 E= 3.666564D+01
MO Center= 6.9D-02, 1.8D-01, 5.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.217640 8 C s 97 4.395585 4 C s
184 -4.144296 7 C s 68 -4.095669 3 C s
126 -3.548664 5 C s 159 -3.233757 6 C s
155 3.215923 6 C s 93 2.999448 4 C s
209 2.854018 8 C s 180 -2.710396 7 C s
Vector 362 Occ=0.000000D+00 E= 6.775658D+01
MO Center= -1.8D+00, 1.8D-01, -1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.579062 9 O s 238 4.229614 9 O s
39 3.649437 2 O s 234 -3.627732 9 O s
35 2.955520 2 O s 31 -2.442244 2 O s
233 2.257320 9 O s 213 2.229881 8 C s
261 -2.216018 9 O dzz 256 -2.204440 9 O dxx
Vector 363 Occ=0.000000D+00 E= 6.852643D+01
MO Center= -1.5D+00, 1.3D+00, -9.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.314456 2 O s 242 -5.603942 9 O s
213 -5.174380 8 C s 68 4.964417 3 C s
35 4.259171 2 O s 184 4.092017 7 C s
31 -3.683148 2 O s 70 -3.500784 3 C py
72 3.357674 3 C s 97 -3.263759 4 C s
Vector 364 Occ=0.000000D+00 E= 1.947622D+02
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 1.950479 10 S s 264 -1.742753 10 S s
262 -1.553833 10 S s 266 1.199218 10 S s
267 1.059218 10 S s 265 0.835859 10 S s
160 -0.743317 6 C px 274 0.729394 10 S s
161 0.640030 6 C py 287 -0.609246 10 S dxx
center of mass
--------------
x = 0.05368316 y = -0.04988468 z = 0.01218243
moments of inertia (a.u.)
------------------
1849.845999454578 898.795155764778 -929.438724547541
898.795155764778 2130.966600969030 508.829101301495
-929.438724547541 508.829101301495 2847.611467494289
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -41.000000 -41.000000 81.000000
1 1 0 0 0.424874 0.241448 0.241448 -0.058022
1 0 1 0 0.635504 0.370765 0.370765 -0.106026
1 0 0 1 0.596068 0.413075 0.413075 -0.230082
2 2 0 0 -65.886779 -454.273519 -454.273519 842.660258
2 1 1 0 1.980889 241.123393 241.123393 -480.265898
2 1 0 1 -6.956726 -254.413401 -254.413401 501.870077
2 0 2 0 -59.746395 -379.946375 -379.946375 700.146354
2 0 1 1 -0.909024 137.509719 137.509719 -275.928462
2 0 0 2 -57.856240 -184.940465 -184.940465 312.024690
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 17
No. of electrons : 82
Alpha electrons : 41
Beta electrons : 41
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 368
number of shells: 156
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 17.0 434
S 1.00 88 21.0 590
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 844
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931503 3.667052 -2.855198 -0.000008 -0.000195 -0.000224
2 O -2.579500 4.067708 -1.612524 -0.000424 0.000105 0.000043
3 C -1.165359 2.065298 -0.672022 0.000089 0.000086 0.000192
4 C 0.933033 2.786562 0.707716 0.000085 -0.000009 0.000060
5 C 2.625646 1.034821 1.748082 0.000241 -0.000003 -0.000013
6 C 2.153514 -1.515209 1.322023 0.000266 0.000090 0.000082
7 C 0.063578 -2.290942 -0.061724 -0.000127 -0.000012 -0.000060
8 C -1.751494 -0.578359 -1.119095 0.000385 0.000393 0.000601
9 O -3.663551 -1.336901 -2.363408 -0.000626 -0.000148 0.000004
10 S 4.432439 -3.790045 2.473442 0.000078 -0.000045 -0.000058
11 H -5.629625 5.565268 -3.273247 0.000016 -0.000072 -0.000120
12 H -6.282930 2.671756 -1.663853 -0.000168 -0.000036 -0.000341
13 H -4.714251 2.590087 -4.591960 0.000130 0.000006 -0.000111
14 H 1.245041 4.792684 0.981676 0.000068 0.000040 0.000082
15 H 4.222833 1.647970 2.861446 0.000116 -0.000055 0.000046
16 H -0.259577 -4.274072 -0.438794 -0.000047 0.000117 0.000083
17 H 2.821388 -5.320793 3.708335 -0.000075 -0.000261 -0.000264
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 82.98 |
----------------------------------------
| WALL | 0.04 | 83.06 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -819.79162731 -3.0D-06 0.00063 0.00020 0.00057 0.00198 3235.9
ok ok
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 17
No. of electrons : 82
Alpha electrons : 41
Beta electrons : 41
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 368
number of shells: 156
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 17.0 434
S 1.00 88 21.0 590
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 844
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11390E-07
Largest S eigenvalue : 9.16306E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.11D-07 1.84D-06 6.36D-06 9.16D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Time after variat. SCF: 3240.1
Time prior to 1st pass: 3240.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249494
Stack Space remaining (MW): 62.26 62256812
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -819.7916292890 -1.39D+03 5.13D-05 8.37D-06 3268.4
d= 0,ls=0.0,diis 2 -819.7916302955 -1.01D-06 6.64D-06 1.08D-06 3296.1
d= 0,ls=0.0,diis 3 -819.7916302025 9.30D-08 7.56D-06 2.06D-06 3324.3
Total DFT energy = -819.791630202476
One electron energy = -2261.736352992840
Coulomb energy = 958.949755700802
Exchange-Corr. energy = -83.773225960419
Nuclear repulsion energy = 566.768193049980
Numeric. integr. density = 81.999931393794
Total iterative time = 84.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-8.871721D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 0.654154 10 S s 262 0.410929 10 S s
Vector 2 Occ=2.000000D+00 E=-1.900396D+01
MO Center= -1.4D+00, 2.2D+00, -8.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552752 2 O s 31 0.463121 2 O s
39 0.044742 2 O s
Vector 3 Occ=2.000000D+00 E=-1.889065D+01
MO Center= -1.9D+00, -7.1D-01, -1.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.552712 9 O s 234 0.463250 9 O s
242 0.047322 9 O s 213 0.026261 8 C s
Vector 4 Occ=2.000000D+00 E=-1.007856D+01
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565260 1 C s 2 0.453123 1 C s
10 0.079628 1 C s 6 0.027185 1 C s
Vector 5 Occ=2.000000D+00 E=-1.006688D+01
MO Center= -6.2D-01, 1.1D+00, -3.6D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564754 3 C s 60 0.452270 3 C s
68 0.063909 3 C s 64 0.031612 3 C s
Vector 6 Occ=2.000000D+00 E=-1.006251D+01
MO Center= -9.3D-01, -3.0D-01, -5.9D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.564760 8 C s 205 0.452483 8 C s
213 0.050493 8 C s 209 0.034542 8 C s
Vector 7 Occ=2.000000D+00 E=-1.005444D+01
MO Center= 1.1D+00, -8.0D-01, 7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565248 6 C s 147 0.452662 6 C s
155 0.051044 6 C s 159 -0.038225 6 C s
151 0.035962 6 C s 217 0.030214 8 C s
Vector 8 Occ=2.000000D+00 E=-1.002062D+01
MO Center= 5.0D-01, 1.5D+00, 3.8D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564107 4 C s 89 0.451869 4 C s
97 0.039810 4 C s 93 0.037439 4 C s
117 0.034422 5 C s 118 0.027669 5 C s
184 0.027033 7 C s
Vector 9 Occ=2.000000D+00 E=-1.001623D+01
MO Center= 1.4D+00, 5.5D-01, 9.2D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564110 5 C s 118 0.451913 5 C s
126 0.045232 5 C s 122 0.037432 5 C s
88 -0.034544 4 C s 89 -0.027565 4 C s
Vector 10 Occ=2.000000D+00 E=-1.000311D+01
MO Center= 3.4D-02, -1.2D+00, -3.3D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565146 7 C s 176 0.452774 7 C s
184 0.040472 7 C s 180 0.036980 7 C s
Vector 11 Occ=2.000000D+00 E=-7.803322D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 0.589677 10 S s 264 0.521145 10 S s
263 -0.320505 10 S s 262 -0.119587 10 S s
266 0.027897 10 S s
Vector 12 Occ=2.000000D+00 E=-5.766966D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.582908 10 S py 273 -0.394494 10 S pz
269 0.311447 10 S py 270 -0.210751 10 S pz
271 0.067249 10 S px 279 0.050967 10 S py
268 0.035876 10 S px 280 -0.034254 10 S pz
Vector 13 Occ=2.000000D+00 E=-5.763387D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.698846 10 S px 268 0.373533 10 S px
272 -0.102595 10 S py 278 0.060383 10 S px
269 -0.054877 10 S py 273 -0.032773 10 S pz
Vector 14 Occ=2.000000D+00 E=-5.757471D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.586184 10 S pz 272 0.386927 10 S py
270 0.313444 10 S pz 269 0.206916 10 S py
271 0.084255 10 S px 280 0.049000 10 S pz
268 0.045068 10 S px 279 0.032509 10 S py
Vector 15 Occ=2.000000D+00 E=-9.047410D-01
MO Center= -1.4D+00, 1.9D+00, -8.6D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.504093 2 O s 39 0.329644 2 O s
31 -0.169235 2 O s 64 0.124566 3 C s
6 0.112299 1 C s 30 -0.109571 2 O s
68 0.095485 3 C s 97 -0.066934 4 C s
37 -0.064848 2 O py 209 0.063754 8 C s
Vector 16 Occ=2.000000D+00 E=-8.091307D-01
MO Center= -1.6D+00, -5.2D-01, -1.0D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.457868 9 O s 242 0.363314 9 O s
209 0.203046 8 C s 213 0.162217 8 C s
234 -0.159156 9 O s 233 -0.103193 9 O s
68 -0.096530 3 C s 205 -0.096428 8 C s
180 0.084505 7 C s 39 -0.082749 2 O s
Vector 17 Occ=2.000000D+00 E=-6.962849D-01
MO Center= 7.3D-01, -1.6D-01, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.280499 6 C s 122 0.226117 5 C s
93 0.198398 4 C s 266 0.189776 10 S s
180 0.165527 7 C s 64 0.133590 3 C s
265 -0.105853 10 S s 242 -0.103517 9 O s
147 -0.101950 6 C s 238 -0.099133 9 O s
Vector 18 Occ=2.000000D+00 E=-6.327473D-01
MO Center= 5.7D-01, -1.1D-01, 3.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.365172 10 S s 93 -0.217721 4 C s
64 -0.208701 3 C s 265 -0.198994 10 S s
267 0.170129 10 S s 151 0.162013 6 C s
6 0.139928 1 C s 68 -0.126619 3 C s
264 -0.122635 10 S s 155 0.088543 6 C s
Vector 19 Occ=2.000000D+00 E=-5.788108D-01
MO Center= -3.5D-01, 4.5D-01, -1.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.337861 10 S s 6 -0.288059 1 C s
265 -0.181309 10 S s 267 0.160007 10 S s
122 -0.156611 5 C s 64 0.135835 3 C s
36 0.112993 2 O px 264 -0.111559 10 S s
2 0.103245 1 C s 10 -0.100859 1 C s
Vector 20 Occ=2.000000D+00 E=-5.654865D-01
MO Center= 2.9D-01, -2.2D-01, 1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.302213 7 C s 122 -0.224401 5 C s
209 0.191575 8 C s 93 -0.176452 4 C s
184 0.165932 7 C s 238 -0.139662 9 O s
242 -0.129927 9 O s 266 -0.128817 10 S s
176 -0.114042 7 C s 97 -0.105824 4 C s
Vector 21 Occ=2.000000D+00 E=-5.185588D-01
MO Center= -5.3D-01, 5.8D-01, -2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.265893 1 C s 266 0.232248 10 S s
64 0.176116 3 C s 151 -0.174438 6 C s
35 -0.172773 2 O s 122 -0.142706 5 C s
39 -0.131431 2 O s 93 0.124820 4 C s
265 -0.122568 10 S s 209 0.112470 8 C s
Vector 22 Occ=2.000000D+00 E=-4.492203D-01
MO Center= 1.0D-02, 3.4D-01, 2.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.223801 4 C s 180 0.196962 7 C s
64 -0.156709 3 C s 209 -0.146146 8 C s
211 -0.129949 8 C py 122 -0.111167 5 C s
66 0.106275 3 C py 97 0.104974 4 C s
330 0.103952 14 H s 124 0.090749 5 C py
Vector 23 Occ=2.000000D+00 E=-4.200639D-01
MO Center= -2.8D-01, 2.9D-01, -1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.221831 6 C s 209 -0.201059 8 C s
266 -0.128716 10 S s 122 -0.125722 5 C s
64 0.120334 3 C s 6 0.116127 1 C s
181 0.113782 7 C px 238 0.106620 9 O s
36 0.103276 2 O px 66 0.099096 3 C py
Vector 24 Occ=2.000000D+00 E=-3.691770D-01
MO Center= -4.0D-01, 8.5D-01, -2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.130981 2 O px 37 -0.126241 2 O py
340 0.126721 15 H s 122 0.107574 5 C s
41 -0.106120 2 O py 184 0.103615 7 C s
65 -0.100082 3 C px 40 0.097108 2 O px
151 -0.097165 6 C s 339 0.096623 15 H s
Vector 25 Occ=2.000000D+00 E=-3.386768D-01
MO Center= -4.9D-01, 6.6D-01, -2.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.123265 2 O py 8 0.118662 1 C py
181 -0.113268 7 C px 211 -0.113071 8 C py
124 -0.110457 5 C py 300 0.108166 11 H s
152 0.106551 6 C px 41 0.103330 2 O py
94 -0.102558 4 C px 159 0.099396 6 C s
Vector 26 Occ=2.000000D+00 E=-3.208267D-01
MO Center= 7.2D-01, -2.9D-01, 5.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 0.207040 10 S py 283 -0.147941 10 S pz
360 -0.142855 17 H s 153 -0.128749 6 C py
95 0.123705 4 C py 279 0.116139 10 S py
213 0.111250 8 C s 330 0.102587 14 H s
359 -0.095254 17 H s 122 -0.094369 5 C s
Vector 27 Occ=2.000000D+00 E=-3.172295D-01
MO Center= -2.1D+00, 1.7D+00, -1.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.223669 1 C pz 38 0.175973 2 O pz
5 0.157761 1 C pz 42 0.152176 2 O pz
320 -0.143525 13 H s 310 0.139657 12 H s
13 0.131182 1 C pz 36 -0.128170 2 O px
34 0.120324 2 O pz 319 -0.111071 13 H s
Vector 28 Occ=2.000000D+00 E=-2.857712D-01
MO Center= -9.4D-01, 8.9D-01, -5.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190707 1 C py 300 0.161686 11 H s
4 0.135691 1 C py 299 0.123580 11 H s
12 0.115275 1 C py 211 0.113693 8 C py
301 0.097389 11 H s 181 0.096251 7 C px
281 -0.093470 10 S px 266 -0.092220 10 S s
Vector 29 Occ=2.000000D+00 E=-2.770868D-01
MO Center= 7.9D-02, 1.9D-01, 5.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.180119 7 C py 95 0.166149 4 C py
64 -0.151024 3 C s 209 0.150664 8 C s
350 -0.138739 16 H s 330 0.134776 14 H s
178 0.126856 7 C py 186 0.122906 7 C py
91 0.117051 4 C py 242 -0.116700 9 O s
Vector 30 Occ=2.000000D+00 E=-2.588115D-01
MO Center= 8.6D-01, -7.0D-02, 5.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.165734 10 S px 266 0.163142 10 S s
267 0.162341 10 S s 283 -0.145662 10 S pz
360 -0.134461 17 H s 94 0.132665 4 C px
125 -0.124800 5 C pz 95 -0.110826 4 C py
124 0.098453 5 C py 90 0.094081 4 C px
Vector 31 Occ=2.000000D+00 E=-2.447936D-01
MO Center= -2.5D-01, -5.1D-01, -1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.187711 9 O s 239 -0.158327 9 O px
238 0.156349 9 O s 210 0.150721 8 C px
182 0.138205 7 C py 123 0.122074 5 C px
241 -0.121565 9 O pz 243 -0.119267 9 O px
281 0.116885 10 S px 235 -0.112887 9 O px
Vector 32 Occ=2.000000D+00 E=-2.301272D-01
MO Center= -4.4D-01, 2.8D-01, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.149146 8 C pz 96 0.119593 4 C pz
9 -0.117699 1 C pz 67 0.116102 3 C pz
65 -0.102151 3 C px 208 0.098382 8 C pz
360 -0.097201 17 H s 38 0.087955 2 O pz
266 0.087699 10 S s 5 -0.085118 1 C pz
Vector 33 Occ=2.000000D+00 E=-2.105334D-01
MO Center= -3.9D-01, 4.7D-01, -2.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.273848 3 C s 217 -0.190024 8 C s
281 0.173564 10 S px 37 -0.155503 2 O py
153 0.144916 6 C py 41 -0.140208 2 O py
8 0.121983 1 C py 124 -0.119879 5 C py
242 0.119193 9 O s 188 -0.118369 7 C s
Vector 34 Occ=2.000000D+00 E=-2.018260D-01
MO Center= 3.9D-01, -7.2D-01, 1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.248896 10 S px 159 -0.161815 6 C s
278 0.138251 10 S px 210 -0.135889 8 C px
282 -0.135073 10 S py 239 0.128822 9 O px
284 0.124861 10 S px 217 0.120857 8 C s
242 -0.117292 9 O s 154 -0.114119 6 C pz
Vector 35 Occ=2.000000D+00 E=-1.899338D-01
MO Center= -9.8D-01, 9.2D-01, -6.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.278285 3 C s 217 0.271121 8 C s
37 0.256962 2 O py 41 0.231596 2 O py
33 0.177571 2 O py 159 -0.156571 6 C s
39 0.154155 2 O s 188 0.152923 7 C s
211 0.132612 8 C py 66 -0.129404 3 C py
Vector 36 Occ=2.000000D+00 E=-1.776520D-01
MO Center= -1.0D+00, 7.6D-01, -6.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.244783 2 O pz 42 0.230142 2 O pz
34 0.168157 2 O pz 241 -0.127799 9 O pz
159 -0.124222 6 C s 245 -0.112035 9 O pz
320 0.109371 13 H s 36 -0.107666 2 O px
217 0.104185 8 C s 281 -0.102575 10 S px
Vector 37 Occ=2.000000D+00 E=-1.631462D-01
MO Center= 1.6D-01, -4.8D-01, 1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 -0.175727 9 O pz 159 0.159814 6 C s
245 -0.160179 9 O pz 212 -0.142884 8 C pz
283 0.137059 10 S pz 125 0.133740 5 C pz
239 0.127585 9 O px 237 -0.120796 9 O pz
154 0.114056 6 C pz 243 0.110720 9 O px
Vector 38 Occ=2.000000D+00 E=-1.215895D-01
MO Center= 1.5D+00, -9.5D-01, 9.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.511282 6 C s 283 0.381256 10 S pz
101 -0.276874 4 C s 132 0.263860 5 C py
282 0.257328 10 S py 286 0.247331 10 S pz
217 -0.231129 8 C s 280 0.188798 10 S pz
102 -0.187801 4 C px 285 0.182000 10 S py
Vector 39 Occ=2.000000D+00 E=-7.627914D-02
MO Center= 4.4D-01, -1.7D-01, 2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.355132 6 C s 217 -0.215144 8 C s
101 -0.207166 4 C s 102 -0.207057 4 C px
132 0.188961 5 C py 283 0.189809 10 S pz
96 0.164111 4 C pz 183 -0.162465 7 C pz
274 0.156548 10 S s 154 -0.152081 6 C pz
Vector 40 Occ=2.000000D+00 E=-6.100947D-02
MO Center= -1.6D+00, -5.3D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.438873 3 C s 217 -0.438321 8 C s
240 -0.363686 9 O py 244 -0.363539 9 O py
159 0.329995 6 C s 188 -0.259101 7 C s
236 -0.254862 9 O py 219 -0.165809 8 C py
215 0.158777 8 C py 248 -0.116382 9 O py
Vector 41 Occ=2.000000D+00 E=-2.072236D-02
MO Center= -4.8D-01, 1.6D-02, -3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 0.250744 10 S s 241 -0.210102 9 O pz
245 -0.203922 9 O pz 160 -0.201404 6 C px
161 0.176847 6 C py 73 -0.173953 3 C px
125 -0.151464 5 C pz 129 -0.151300 5 C pz
187 0.149662 7 C pz 67 0.148388 3 C pz
Vector 42 Occ=0.000000D+00 E= 9.444654D-02
MO Center= 5.9D-01, -4.7D-01, 1.1D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.664055 6 C s 274 5.533737 10 S s
217 -4.969312 8 C s 14 3.880135 1 C s
74 -3.324887 3 C py 161 3.035976 6 C py
160 -2.867595 6 C px 342 -2.596373 15 H s
103 2.581814 4 C py 72 2.243009 3 C s
Vector 43 Occ=0.000000D+00 E= 9.732221D-02
MO Center= -1.8D+00, 1.4D+00, -6.1D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.397977 1 C s 302 -3.013870 11 H s
274 -2.594057 10 S s 72 -2.400260 3 C s
217 1.663792 8 C s 362 1.598397 17 H s
332 -1.354858 14 H s 103 1.302992 4 C py
188 1.235440 7 C s 219 1.032700 8 C py
Vector 44 Occ=0.000000D+00 E= 1.076792D-01
MO Center= 1.5D+00, 1.8D+00, 1.2D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.327447 3 C s 217 -6.427420 8 C s
159 5.843729 6 C s 342 -4.400756 15 H s
332 -3.747644 14 H s 103 3.355139 4 C py
131 3.291592 5 C px 188 -3.120606 7 C s
160 -2.663017 6 C px 74 -2.592723 3 C py
Vector 45 Occ=0.000000D+00 E= 1.230233D-01
MO Center= 2.3D+00, -2.1D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 3.191395 10 S s 342 -2.558705 15 H s
275 -1.699701 10 S px 131 1.655586 5 C px
188 -1.616243 7 C s 276 1.556660 10 S py
217 -1.484197 8 C s 132 1.393027 5 C py
352 1.356351 16 H s 133 1.271067 5 C pz
Vector 46 Occ=0.000000D+00 E= 1.282320D-01
MO Center= -9.6D-01, 1.7D+00, -3.6D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.876985 1 C s 342 -4.443239 15 H s
332 4.172147 14 H s 274 -3.839155 10 S s
302 3.537930 11 H s 159 3.417987 6 C s
73 3.005839 3 C px 16 -2.898259 1 C py
312 -2.892916 12 H s 131 2.519495 5 C px
Vector 47 Occ=0.000000D+00 E= 1.318654D-01
MO Center= 3.1D-01, -1.1D+00, -2.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.330547 6 C s 352 -6.060920 16 H s
190 -5.437803 7 C py 103 4.565430 4 C py
274 4.524473 10 S s 161 4.416651 6 C py
332 -3.933856 14 H s 342 3.673469 15 H s
217 -3.414138 8 C s 131 -3.139399 5 C px
Vector 48 Occ=0.000000D+00 E= 1.377767D-01
MO Center= -1.5D+00, 8.0D-01, 6.9D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.708454 6 C s 274 -4.324509 10 S s
302 -4.073399 11 H s 312 4.065179 12 H s
332 3.462585 14 H s 16 2.562978 1 C py
14 -2.245158 1 C s 160 2.199661 6 C px
103 -2.173219 4 C py 352 -2.181051 16 H s
Vector 49 Occ=0.000000D+00 E= 1.424235D-01
MO Center= -2.2D+00, 9.7D-01, -2.4D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 4.762778 13 H s 159 2.441712 6 C s
312 -2.149424 12 H s 274 -2.048821 10 S s
302 -1.925953 11 H s 14 -1.714465 1 C s
72 1.715118 3 C s 332 1.642892 14 H s
217 -1.432276 8 C s 16 1.283002 1 C py
Vector 50 Occ=0.000000D+00 E= 1.503466D-01
MO Center= 1.5D+00, -6.2D-01, 1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.848690 5 C px 342 -1.418663 15 H s
275 1.197057 10 S px 332 1.169327 14 H s
322 1.107459 13 H s 160 -0.979198 6 C px
72 0.970762 3 C s 103 -0.780409 4 C py
104 0.698828 4 C pz 73 0.653655 3 C px
Vector 51 Occ=0.000000D+00 E= 1.544218D-01
MO Center= 7.8D-01, -1.3D+00, 2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.804911 6 C s 352 -6.419870 16 H s
274 5.259983 10 S s 190 -4.697698 7 C py
161 4.420318 6 C py 132 4.366855 5 C py
101 -4.274015 4 C s 130 4.233137 5 C s
102 -3.694815 4 C px 160 -3.500622 6 C px
Vector 52 Occ=0.000000D+00 E= 1.608890D-01
MO Center= -9.7D-01, 1.3D+00, -4.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.058311 3 C s 217 -4.922244 8 C s
14 -2.817024 1 C s 188 -2.765703 7 C s
101 2.464762 4 C s 332 2.406832 14 H s
73 -2.115445 3 C px 15 -2.045146 1 C px
131 1.921040 5 C px 130 -1.904914 5 C s
Vector 53 Occ=0.000000D+00 E= 1.710082D-01
MO Center= 8.1D-01, -5.4D-01, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.011604 10 S s 161 5.535403 6 C py
160 -5.457940 6 C px 217 -4.417008 8 C s
162 -3.476104 6 C pz 342 -3.311129 15 H s
188 -2.709749 7 C s 133 2.120668 5 C pz
190 -1.996310 7 C py 72 1.926666 3 C s
Vector 54 Occ=0.000000D+00 E= 1.804395D-01
MO Center= 1.9D+00, -1.0D+00, 1.3D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.547600 8 C s 342 6.513415 15 H s
274 -5.132219 10 S s 160 5.019580 6 C px
159 -4.805471 6 C s 188 4.548959 7 C s
72 -4.510747 3 C s 131 -4.074128 5 C px
332 -3.832181 14 H s 132 -3.407735 5 C py
Vector 55 Occ=0.000000D+00 E= 1.903739D-01
MO Center= 5.5D-01, -1.6D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.036585 8 C s 74 7.940385 3 C py
159 -6.512381 6 C s 14 -5.382369 1 C s
103 -5.395119 4 C py 274 -4.604950 10 S s
161 -4.360097 6 C py 160 4.294602 6 C px
131 -3.859472 5 C px 188 3.871802 7 C s
Vector 56 Occ=0.000000D+00 E= 1.916762D-01
MO Center= -1.1D-01, 5.1D-01, 5.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.334828 10 S s 161 6.280456 6 C py
160 -4.771545 6 C px 72 -4.183173 3 C s
159 -3.470602 6 C s 275 -3.235383 10 S px
312 -3.061824 12 H s 101 -2.842356 4 C s
322 2.748035 13 H s 162 -2.180365 6 C pz
Vector 57 Occ=0.000000D+00 E= 2.018043D-01
MO Center= -4.3D-01, 2.0D-01, -3.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 17.591795 10 S s 159 -10.440727 6 C s
161 7.012956 6 C py 160 -5.714402 6 C px
162 -4.243115 6 C pz 275 -4.126462 10 S px
362 -3.968699 17 H s 74 3.606340 3 C py
322 -3.552321 13 H s 312 3.446767 12 H s
Vector 58 Occ=0.000000D+00 E= 2.075800D-01
MO Center= 1.1D+00, -7.1D-01, 9.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 18.259975 10 S s 217 -10.441419 8 C s
160 -8.985975 6 C px 161 7.886379 6 C py
188 -7.029002 7 C s 72 6.134514 3 C s
162 -5.241297 6 C pz 275 -4.973551 10 S px
362 -4.087246 17 H s 74 -3.281326 3 C py
Vector 59 Occ=0.000000D+00 E= 2.128257D-01
MO Center= -7.1D-01, 1.7D-01, -2.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.182808 8 C s 72 -9.302966 3 C s
188 6.627902 7 C s 219 5.602965 8 C py
159 -4.901746 6 C s 74 4.819292 3 C py
274 -4.001789 10 S s 302 -3.980762 11 H s
130 3.449862 5 C s 160 2.947334 6 C px
Vector 60 Occ=0.000000D+00 E= 2.166025D-01
MO Center= 6.3D-01, 1.5D+00, 6.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.308813 6 C s 217 -26.822987 8 C s
72 22.223957 3 C s 74 -13.730934 3 C py
188 -12.313774 7 C s 103 9.450543 4 C py
160 -8.070457 6 C px 219 -6.419915 8 C py
342 -6.408913 15 H s 14 6.215734 1 C s
Vector 61 Occ=0.000000D+00 E= 2.191045D-01
MO Center= -2.7D-01, -2.4D-01, 5.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.131193 8 C s 159 -12.787935 6 C s
72 -10.056599 3 C s 274 -9.482534 10 S s
188 9.199086 7 C s 160 7.346681 6 C px
74 6.851783 3 C py 161 -5.596041 6 C py
14 5.392991 1 C s 219 5.242561 8 C py
Vector 62 Occ=0.000000D+00 E= 2.229894D-01
MO Center= 6.7D-01, 4.2D-02, -3.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.943075 6 C s 217 -13.754366 8 C s
274 12.302542 10 S s 14 12.059854 1 C s
101 -11.893108 4 C s 132 10.302874 5 C py
74 -10.116953 3 C py 102 -9.794132 4 C px
161 8.109217 6 C py 160 -6.726052 6 C px
Vector 63 Occ=0.000000D+00 E= 2.294208D-01
MO Center= -8.8D-01, -1.4D-02, -5.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.705946 1 C s 217 6.466589 8 C s
159 -5.381827 6 C s 72 -5.119202 3 C s
103 -4.319054 4 C py 322 -3.933977 13 H s
246 -3.498800 9 O s 332 3.507979 14 H s
218 -3.338704 8 C px 342 3.214068 15 H s
Vector 64 Occ=0.000000D+00 E= 2.362881D-01
MO Center= 5.9D-02, 3.7D-01, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.594641 6 C s 217 -14.468317 8 C s
74 -7.720304 3 C py 132 5.925534 5 C py
72 5.822390 3 C s 188 -5.811895 7 C s
101 -5.559212 4 C s 131 -4.699588 5 C px
73 -3.841162 3 C px 312 3.748610 12 H s
Vector 65 Occ=0.000000D+00 E= 2.413544D-01
MO Center= -2.9D-01, -6.8D-01, 4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.285454 6 C s 217 -8.808054 8 C s
74 -8.740277 3 C py 190 -8.156624 7 C py
352 -7.972943 16 H s 274 5.654872 10 S s
101 -4.612817 4 C s 132 3.800564 5 C py
161 3.508632 6 C py 189 -3.482326 7 C px
Vector 66 Occ=0.000000D+00 E= 2.479169D-01
MO Center= 4.2D-01, 8.5D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.325767 6 C s 101 -6.447931 4 C s
131 -5.993603 5 C px 103 5.646613 4 C py
14 -5.064904 1 C s 132 4.753537 5 C py
104 -4.649820 4 C pz 217 -4.654994 8 C s
332 -3.866100 14 H s 73 -3.631128 3 C px
Vector 67 Occ=0.000000D+00 E= 2.500761D-01
MO Center= -4.2D-01, 1.2D+00, 2.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.824720 10 S s 14 -12.595289 1 C s
72 9.910153 3 C s 217 -9.342311 8 C s
161 9.239536 6 C py 160 -8.899495 6 C px
73 -8.538331 3 C px 103 6.962408 4 C py
342 6.773448 15 H s 188 -5.863880 7 C s
Vector 68 Occ=0.000000D+00 E= 2.555974D-01
MO Center= 2.3D-01, -1.3D-01, -6.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.283983 6 C s 72 -9.113823 3 C s
101 -8.875366 4 C s 132 8.755317 5 C py
160 7.709670 6 C px 274 -7.587207 10 S s
190 7.350881 7 C py 352 6.554955 16 H s
162 5.700881 6 C pz 161 -5.484238 6 C py
Vector 69 Occ=0.000000D+00 E= 2.613715D-01
MO Center= -8.7D-01, 7.1D-01, -2.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.500666 3 C s 14 -7.845801 1 C s
16 6.353608 1 C py 302 -6.264029 11 H s
103 -5.621373 4 C py 332 5.588967 14 H s
352 -5.383668 16 H s 131 5.147884 5 C px
217 -5.052990 8 C s 101 4.873112 4 C s
Vector 70 Occ=0.000000D+00 E= 2.679397D-01
MO Center= 2.1D-01, 5.2D-01, 1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 49.879650 3 C s 159 -42.604882 6 C s
101 36.338648 4 C s 130 -27.833725 5 C s
132 -27.593031 5 C py 102 25.176053 4 C px
188 -14.607441 7 C s 104 14.309368 4 C pz
131 11.725002 5 C px 160 -11.687483 6 C px
Vector 71 Occ=0.000000D+00 E= 2.722465D-01
MO Center= 2.6D-01, -5.3D-01, 5.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.928676 3 C s 217 -18.682038 8 C s
274 12.687933 10 S s 188 -12.009682 7 C s
101 7.021926 4 C s 130 -6.810871 5 C s
161 6.518275 6 C py 190 -6.452628 7 C py
162 -6.191772 6 C pz 160 -5.805312 6 C px
Vector 72 Occ=0.000000D+00 E= 2.778101D-01
MO Center= -6.5D-01, 1.0D+00, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.424797 6 C s 217 -27.346668 8 C s
132 15.219421 5 C py 72 12.777175 3 C s
101 -11.965092 4 C s 188 -11.669368 7 C s
102 -10.921830 4 C px 274 8.623258 10 S s
73 -8.496699 3 C px 104 -7.762718 4 C pz
Vector 73 Occ=0.000000D+00 E= 2.795223D-01
MO Center= 1.2D-01, -7.0D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.030826 3 C s 217 -8.699082 8 C s
160 -7.251023 6 C px 188 -5.167840 7 C s
274 5.081100 10 S s 190 -4.223969 7 C py
352 -4.088710 16 H s 101 3.346511 4 C s
161 3.236895 6 C py 322 -3.181715 13 H s
Vector 74 Occ=0.000000D+00 E= 2.864662D-01
MO Center= -1.0D-01, 2.5D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.908328 3 C s 217 -12.093069 8 C s
188 -8.343428 7 C s 130 -7.021201 5 C s
75 -6.832290 3 C pz 104 6.494754 4 C pz
274 6.323510 10 S s 219 -5.723096 8 C py
190 4.478460 7 C py 160 -4.189896 6 C px
Vector 75 Occ=0.000000D+00 E= 2.907164D-01
MO Center= -9.5D-01, 8.0D-01, -5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.156388 3 C s 217 -18.082026 8 C s
188 -10.342718 7 C s 130 -8.691931 5 C s
132 -7.797375 5 C py 74 -7.545128 3 C py
101 7.476111 4 C s 159 6.491486 6 C s
219 -6.363677 8 C py 14 4.845707 1 C s
Vector 76 Occ=0.000000D+00 E= 2.981083D-01
MO Center= -9.0D-03, 5.3D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.245052 6 C s 72 16.478770 3 C s
101 11.861415 4 C s 130 -10.110775 5 C s
103 -9.865362 4 C py 219 -7.846299 8 C py
74 7.045740 3 C py 160 -6.835085 6 C px
102 6.646087 4 C px 274 6.055647 10 S s
Vector 77 Occ=0.000000D+00 E= 3.033763D-01
MO Center= -1.0D+00, 3.2D-01, -4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 6.968073 8 C pz 162 6.271267 6 C pz
191 -6.252518 7 C pz 75 -6.082709 3 C pz
104 5.063802 4 C pz 274 -4.950938 10 S s
322 4.953151 13 H s 73 4.574066 3 C px
132 -4.252296 5 C py 190 -3.796563 7 C py
Vector 78 Occ=0.000000D+00 E= 3.147088D-01
MO Center= -8.6D-01, 1.3D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.333784 3 C s 217 -6.061337 8 C s
274 4.576891 10 S s 188 -4.268422 7 C s
220 -4.234755 8 C pz 219 -3.402996 8 C py
130 -3.090206 5 C s 160 -2.695676 6 C px
191 2.610287 7 C pz 101 2.218324 4 C s
Vector 79 Occ=0.000000D+00 E= 3.184938D-01
MO Center= 1.1D-01, -1.9D-01, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 57.015488 3 C s 101 31.166252 4 C s
217 -28.785978 8 C s 130 -23.313440 5 C s
132 -20.850265 5 C py 188 -18.269226 7 C s
274 -17.311691 10 S s 219 -17.120887 8 C py
102 14.684536 4 C px 161 -12.650156 6 C py
Vector 80 Occ=0.000000D+00 E= 3.346755D-01
MO Center= -1.6D-01, 3.6D-01, -3.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 39.725837 6 C s 217 -21.231943 8 C s
274 -15.012411 10 S s 132 13.259884 5 C py
101 -12.141005 4 C s 74 -11.543798 3 C py
102 -11.301264 4 C px 104 -8.775608 4 C pz
160 8.617487 6 C px 188 -7.598005 7 C s
Vector 81 Occ=0.000000D+00 E= 3.433758D-01
MO Center= -8.5D-01, 6.1D-01, -5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 40.391813 8 C s 72 -31.391824 3 C s
159 -28.679471 6 C s 188 20.920138 7 C s
74 19.170590 3 C py 219 9.699676 8 C py
130 9.590996 5 C s 160 7.741664 6 C px
14 -7.091933 1 C s 103 -5.227325 4 C py
Vector 82 Occ=0.000000D+00 E= 3.501925D-01
MO Center= -1.2D+00, 5.7D-01, -5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 35.524265 6 C s 101 -22.762240 4 C s
102 -20.009796 4 C px 132 19.677315 5 C py
130 19.099499 5 C s 72 -17.026416 3 C s
161 13.324962 6 C py 104 -11.620360 4 C pz
218 -11.525178 8 C px 74 -9.279564 3 C py
Vector 83 Occ=0.000000D+00 E= 3.559643D-01
MO Center= -1.5D-01, 9.4D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 50.847732 6 C s 217 -43.705494 8 C s
74 -31.442854 3 C py 274 25.677709 10 S s
102 -23.528981 4 C px 101 -22.824049 4 C s
161 21.073564 6 C py 132 20.736070 5 C py
188 -20.418592 7 C s 103 19.247817 4 C py
Vector 84 Occ=0.000000D+00 E= 3.637811D-01
MO Center= 3.7D-01, 1.3D-01, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 30.239332 10 S s 72 24.705966 3 C s
160 -22.149626 6 C px 217 -17.718575 8 C s
159 -16.664165 6 C s 188 -15.261359 7 C s
162 -14.432227 6 C pz 161 13.789939 6 C py
130 -11.915784 5 C s 73 -10.673068 3 C px
Vector 85 Occ=0.000000D+00 E= 3.860379D-01
MO Center= -5.7D-01, 1.0D+00, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.475943 3 C s 217 -28.744093 8 C s
159 16.681453 6 C s 188 -15.216987 7 C s
73 -11.460586 3 C px 160 -11.075959 6 C px
274 8.292765 10 S s 74 -8.186908 3 C py
161 7.703336 6 C py 162 -7.437649 6 C pz
Vector 86 Occ=0.000000D+00 E= 3.889067D-01
MO Center= 9.4D-01, -1.1D-01, 5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.747485 6 C s 217 -13.795775 8 C s
14 -10.021513 1 C s 103 8.710675 4 C py
72 7.731063 3 C s 102 -6.857491 4 C px
74 -6.038314 3 C py 132 5.969248 5 C py
130 5.487251 5 C s 101 -4.522631 4 C s
Vector 87 Occ=0.000000D+00 E= 4.019930D-01
MO Center= -7.0D-01, 1.9D-01, -4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.718686 1 C s 72 -13.374559 3 C s
159 11.898993 6 C s 73 10.866418 3 C px
274 -9.958823 10 S s 132 9.512272 5 C py
101 -8.806520 4 C s 160 7.909064 6 C px
190 7.546967 7 C py 74 -7.459853 3 C py
Vector 88 Occ=0.000000D+00 E= 4.049561D-01
MO Center= -1.3D-01, 3.8D-01, -2.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.452214 8 C s 274 -23.615238 10 S s
159 -19.570813 6 C s 160 15.143588 6 C px
161 -13.242131 6 C py 188 12.260829 7 C s
72 -11.543741 3 C s 132 -10.956410 5 C py
162 9.329990 6 C pz 102 8.814189 4 C px
Vector 89 Occ=0.000000D+00 E= 4.070345D-01
MO Center= -7.2D-01, 9.7D-01, -4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 10.415297 10 S s 161 7.496150 6 C py
160 -6.857980 6 C px 217 -4.788540 8 C s
101 -4.378322 4 C s 190 -3.986560 7 C py
132 3.136725 5 C py 130 3.096772 5 C s
162 -3.008444 6 C pz 159 2.769548 6 C s
Vector 90 Occ=0.000000D+00 E= 4.158092D-01
MO Center= -9.7D-02, -2.8D-01, -7.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.776459 3 C s 101 16.848848 4 C s
217 -13.424130 8 C s 130 -13.044744 5 C s
14 -11.997222 1 C s 188 -11.498619 7 C s
132 -10.998217 5 C py 219 -9.992885 8 C py
131 9.916114 5 C px 160 -9.388494 6 C px
Vector 91 Occ=0.000000D+00 E= 4.183001D-01
MO Center= 5.9D-03, 8.2D-01, -3.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.037374 6 C s 217 -23.549945 8 C s
72 14.276509 3 C s 74 -12.630661 3 C py
132 12.497155 5 C py 188 -11.091093 7 C s
102 -10.221820 4 C px 332 7.429555 14 H s
103 -6.756156 4 C py 104 -6.718083 4 C pz
Vector 92 Occ=0.000000D+00 E= 4.325317D-01
MO Center= 8.7D-01, 6.6D-01, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.467432 3 C s 217 -17.503320 8 C s
188 -10.430403 7 C s 159 8.069522 6 C s
103 7.932229 4 C py 274 7.397256 10 S s
130 -6.798695 5 C s 74 -6.655279 3 C py
73 -6.110824 3 C px 332 -5.493779 14 H s
Vector 93 Occ=0.000000D+00 E= 4.369339D-01
MO Center= 1.2D+00, -4.9D-01, 8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.562036 10 S s 72 10.299698 3 C s
217 -9.456883 8 C s 160 -9.361733 6 C px
161 7.793939 6 C py 73 -6.900428 3 C px
103 5.564297 4 C py 75 -5.236625 3 C pz
188 -5.158421 7 C s 97 4.871140 4 C s
Vector 94 Occ=0.000000D+00 E= 4.402546D-01
MO Center= 9.1D-01, -3.7D-01, 5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.322881 6 C s 72 16.457926 3 C s
101 15.526426 4 C s 102 12.267048 4 C px
132 -11.680101 5 C py 274 -11.140597 10 S s
130 -10.380866 5 C s 161 -8.958159 6 C py
104 7.265169 4 C pz 103 -6.852279 4 C py
Vector 95 Occ=0.000000D+00 E= 4.594515D-01
MO Center= -1.6D+00, -1.3D-01, -1.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.170386 3 C s 217 -19.749082 8 C s
14 14.611187 1 C s 188 -13.777960 7 C s
130 -12.036455 5 C s 101 11.697137 4 C s
160 -10.473080 6 C px 132 -9.511928 5 C py
274 9.256874 10 S s 219 -9.125864 8 C py
Vector 96 Occ=0.000000D+00 E= 4.639448D-01
MO Center= 5.3D-01, -5.4D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.185406 3 C s 101 16.596235 4 C s
130 -14.986188 5 C s 217 -14.504680 8 C s
188 -11.821027 7 C s 132 -10.983534 5 C py
102 10.685138 4 C px 159 -9.833086 6 C s
219 -9.535520 8 C py 104 6.996025 4 C pz
Vector 97 Occ=0.000000D+00 E= 4.648683D-01
MO Center= -1.5D+00, 2.3D-01, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.586404 6 C s 103 5.398154 4 C py
73 -4.796264 3 C px 217 -4.602405 8 C s
220 -4.413225 8 C pz 161 3.937646 6 C py
104 -3.898775 4 C pz 101 -3.865782 4 C s
130 3.805844 5 C s 102 -2.921224 4 C px
Vector 98 Occ=0.000000D+00 E= 4.792410D-01
MO Center= -5.5D-01, -5.2D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.717759 6 C s 217 -20.060289 8 C s
161 13.938988 6 C py 103 13.285656 4 C py
190 -11.439004 7 C py 74 -10.611094 3 C py
274 9.110856 10 S s 352 -8.332016 16 H s
72 8.165269 3 C s 188 -7.208616 7 C s
Vector 99 Occ=0.000000D+00 E= 4.831568D-01
MO Center= -3.8D-01, 3.8D-02, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.316105 3 C s 101 11.272642 4 C s
43 -7.658345 2 O s 190 -5.254961 7 C py
130 -5.122966 5 C s 132 -5.012264 5 C py
102 4.791497 4 C px 10 4.618105 1 C s
352 -4.213031 16 H s 161 -4.049584 6 C py
Vector 100 Occ=0.000000D+00 E= 4.857282D-01
MO Center= -1.8D-01, -4.3D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.672525 3 C s 217 -20.639644 8 C s
159 13.629980 6 C s 188 -11.227685 7 C s
274 -11.011263 10 S s 74 -10.555380 3 C py
101 10.256765 4 C s 130 -6.628930 5 C s
131 6.573457 5 C px 43 -5.162414 2 O s
Vector 101 Occ=0.000000D+00 E= 4.932895D-01
MO Center= -1.9D-02, 2.8D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.845911 8 C s 159 17.152447 6 C s
43 -10.119520 2 O s 188 -9.641171 7 C s
72 8.188131 3 C s 160 -8.216285 6 C px
274 7.982607 10 S s 132 7.038196 5 C py
101 -5.964416 4 C s 219 -5.249189 8 C py
Vector 102 Occ=0.000000D+00 E= 5.158126D-01
MO Center= -1.8D+00, 6.8D-01, -1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.071002 3 C s 217 -32.560691 8 C s
188 -21.100419 7 C s 101 19.751914 4 C s
130 -16.655244 5 C s 219 -14.900111 8 C py
160 -12.749330 6 C px 132 -10.385002 5 C py
102 9.403313 4 C px 131 9.335405 5 C px
Vector 103 Occ=0.000000D+00 E= 5.251543D-01
MO Center= 4.5D-01, 7.6D-02, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.349492 3 C s 217 -7.600770 8 C s
131 4.847741 5 C px 159 4.684915 6 C s
188 -4.588248 7 C s 219 -3.889493 8 C py
160 -3.796014 6 C px 133 3.710693 5 C pz
342 -3.640995 15 H s 220 -3.138582 8 C pz
Vector 104 Occ=0.000000D+00 E= 5.327081D-01
MO Center= 7.7D-01, -7.6D-01, 8.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -23.358795 8 C s 72 23.101028 3 C s
159 14.955760 6 C s 188 -12.478139 7 C s
74 -8.014832 3 C py 219 -6.448412 8 C py
130 -6.361376 5 C s 190 -5.881303 7 C py
101 4.927156 4 C s 352 -4.046446 16 H s
Vector 105 Occ=0.000000D+00 E= 5.454922D-01
MO Center= 5.0D-01, -7.5D-01, 1.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.319645 3 C s 217 -14.008004 8 C s
188 -9.083050 7 C s 219 -7.170586 8 C py
103 -6.427946 4 C py 130 -5.681652 5 C s
101 5.334016 4 C s 274 4.130493 10 S s
160 -4.082819 6 C px 332 3.446754 14 H s
Vector 106 Occ=0.000000D+00 E= 5.518986D-01
MO Center= 1.4D+00, -1.4D+00, 9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.860770 3 C s 217 -18.644178 8 C s
159 15.884660 6 C s 74 -11.551249 3 C py
188 -9.274204 7 C s 274 -7.201313 10 S s
14 5.469638 1 C s 101 5.066018 4 C s
131 4.995627 5 C px 219 -4.468325 8 C py
Vector 107 Occ=0.000000D+00 E= 5.731182D-01
MO Center= -1.7D+00, 1.3D+00, -8.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.642352 5 C s 75 4.291988 3 C pz
159 3.537030 6 C s 220 -3.488537 8 C pz
191 2.391010 7 C pz 74 -2.348528 3 C py
14 2.336123 1 C s 104 -1.907666 4 C pz
15 1.884009 1 C px 72 -1.851956 3 C s
Vector 108 Occ=0.000000D+00 E= 5.781163D-01
MO Center= 7.0D-01, -6.3D-01, 6.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.370993 6 C s 217 -18.523597 8 C s
74 -10.688951 3 C py 72 9.733444 3 C s
188 -8.189341 7 C s 14 5.820509 1 C s
102 -5.454424 4 C px 73 4.882278 3 C px
155 -4.548088 6 C s 132 4.471765 5 C py
Vector 109 Occ=0.000000D+00 E= 5.819255D-01
MO Center= 3.2D-01, -4.2D-01, 2.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.915633 6 C s 217 -11.144056 8 C s
184 -6.704430 7 C s 72 6.228244 3 C s
188 -5.260624 7 C s 126 4.824909 5 C s
74 -4.745158 3 C py 102 -4.763292 4 C px
160 -4.566391 6 C px 132 4.039487 5 C py
Vector 110 Occ=0.000000D+00 E= 5.874801D-01
MO Center= 2.6D-01, -4.7D-01, 1.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.639505 6 C s 217 -12.465739 8 C s
132 11.897636 5 C py 102 -11.334331 4 C px
74 -10.725832 3 C py 101 -9.251326 4 C s
104 -7.352436 4 C pz 130 6.502743 5 C s
184 5.229914 7 C s 14 5.042827 1 C s
Vector 111 Occ=0.000000D+00 E= 6.000724D-01
MO Center= 8.5D-02, 1.1D-01, 5.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -21.219222 6 C s 72 19.441277 3 C s
101 14.308910 4 C s 132 -13.713381 5 C py
102 11.078950 4 C px 160 -10.628171 6 C px
130 -10.355522 5 C s 274 8.724073 10 S s
126 -7.492909 5 C s 104 7.418668 4 C pz
Vector 112 Occ=0.000000D+00 E= 6.010529D-01
MO Center= 1.2D-01, 3.7D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.742288 3 C s 274 11.480741 10 S s
217 -10.472234 8 C s 160 -9.981600 6 C px
188 -7.773770 7 C s 101 7.028335 4 C s
162 -5.941026 6 C pz 130 -5.790924 5 C s
161 5.056059 6 C py 102 4.809506 4 C px
Vector 113 Occ=0.000000D+00 E= 6.165255D-01
MO Center= 3.8D-01, -2.1D-02, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.263754 10 S s 161 9.471796 6 C py
72 -8.484155 3 C s 97 -8.113033 4 C s
160 -8.134195 6 C px 213 -7.295190 8 C s
159 -6.620366 6 C s 43 6.457518 2 O s
14 6.207077 1 C s 68 -4.806307 3 C s
Vector 114 Occ=0.000000D+00 E= 6.461052D-01
MO Center= -1.3D+00, 1.3D+00, -7.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -12.748470 8 C s 72 12.350453 3 C s
188 -7.759520 7 C s 97 6.866890 4 C s
130 -6.295771 5 C s 68 -6.156761 3 C s
219 -5.440617 8 C py 213 -5.324128 8 C s
103 -4.653771 4 C py 126 -4.632981 5 C s
Vector 115 Occ=0.000000D+00 E= 6.618595D-01
MO Center= 8.4D-01, -2.5D-01, 5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 16.083206 10 S s 160 -14.002805 6 C px
161 13.224070 6 C py 217 -11.459745 8 C s
162 -8.152502 6 C pz 73 -7.645635 3 C px
184 -7.311840 7 C s 97 6.835656 4 C s
126 -6.867368 5 C s 72 6.727531 3 C s
Vector 116 Occ=0.000000D+00 E= 6.728431D-01
MO Center= 1.8D-01, 8.8D-01, 2.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.089789 8 C s 72 -3.619364 3 C s
14 -3.028517 1 C s 184 2.877717 7 C s
188 2.392475 7 C s 162 2.194680 6 C pz
219 1.942216 8 C py 274 -1.846599 10 S s
97 1.749292 4 C s 267 -1.709677 10 S s
Vector 117 Occ=0.000000D+00 E= 6.768718D-01
MO Center= -1.9D+00, 1.3D+00, -7.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.291913 6 C s 72 7.476289 3 C s
217 -7.127133 8 C s 74 -5.048572 3 C py
274 -5.008453 10 S s 10 4.538244 1 C s
126 3.261032 5 C s 188 -3.267118 7 C s
11 -2.167431 1 C px 103 2.161319 4 C py
Vector 118 Occ=0.000000D+00 E= 6.846385D-01
MO Center= -1.5D+00, 9.2D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.616487 6 C s 155 5.677354 6 C s
10 4.959024 1 C s 74 -4.459665 3 C py
101 -4.307323 4 C s 72 -3.860061 3 C s
132 3.785882 5 C py 102 -3.689384 4 C px
73 3.508586 3 C px 43 3.355674 2 O s
Vector 119 Occ=0.000000D+00 E= 6.884700D-01
MO Center= 4.0D-01, 3.1D-02, 3.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.541012 6 C s 274 8.020584 10 S s
126 -5.753641 5 C s 72 -5.236255 3 C s
184 -4.686952 7 C s 160 -4.591356 6 C px
161 4.506080 6 C py 132 3.930021 5 C py
101 -3.832443 4 C s 342 -3.270740 15 H s
Vector 120 Occ=0.000000D+00 E= 6.887220D-01
MO Center= -7.7D-02, -1.1D-01, 4.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.860232 6 C s 72 7.217945 3 C s
68 6.276912 3 C s 97 -5.876838 4 C s
126 5.694325 5 C s 217 -4.407218 8 C s
132 -3.532344 5 C py 14 -3.170112 1 C s
101 2.812493 4 C s 267 2.596686 10 S s
Vector 121 Occ=0.000000D+00 E= 7.059996D-01
MO Center= -1.4D+00, 1.2D+00, -1.4D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -24.421936 8 C s 72 23.299289 3 C s
159 14.378445 6 C s 188 -13.285757 7 C s
10 12.064713 1 C s 74 -7.315931 3 C py
219 -7.324905 8 C py 68 -6.967899 3 C s
160 -6.585949 6 C px 130 -5.788339 5 C s
Vector 122 Occ=0.000000D+00 E= 7.092102D-01
MO Center= -2.2D+00, 1.3D+00, -7.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.251569 8 C s 72 17.038975 3 C s
10 9.991591 1 C s 159 9.502704 6 C s
188 -9.510785 7 C s 14 5.805776 1 C s
219 -5.706502 8 C py 74 -5.545203 3 C py
130 -5.346926 5 C s 311 -4.500778 12 H s
Vector 123 Occ=0.000000D+00 E= 7.171935D-01
MO Center= -4.9D-01, 2.8D-01, -2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.584210 3 C s 217 -11.923606 8 C s
130 -7.858270 5 C s 188 -7.511217 7 C s
126 6.896033 5 C s 101 6.499006 4 C s
219 -6.277058 8 C py 97 -6.157578 4 C s
68 -4.769739 3 C s 161 -4.500990 6 C py
Vector 124 Occ=0.000000D+00 E= 7.282399D-01
MO Center= -3.1D-01, -3.3D-01, -3.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.507410 8 C s 72 16.937709 3 C s
159 12.081614 6 C s 188 -8.779986 7 C s
74 -7.292456 3 C py 126 5.416533 5 C s
219 -5.190479 8 C py 10 -4.300839 1 C s
130 -3.718718 5 C s 160 -3.702622 6 C px
Vector 125 Occ=0.000000D+00 E= 7.326388D-01
MO Center= -5.4D-01, 7.4D-01, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.599807 8 C s 184 -3.884792 7 C s
128 3.794101 5 C py 132 -3.646261 5 C py
159 -3.629590 6 C s 131 3.356530 5 C px
72 3.099676 3 C s 12 -3.074959 1 C py
97 -3.076236 4 C s 103 3.086695 4 C py
Vector 126 Occ=0.000000D+00 E= 7.422339D-01
MO Center= 4.9D-01, 2.2D-01, 2.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -4.768867 10 S s 10 4.596158 1 C s
14 4.521960 1 C s 217 3.214035 8 C s
161 -3.038322 6 C py 162 2.414252 6 C pz
160 2.307939 6 C px 133 -1.896086 5 C pz
104 1.753649 4 C pz 188 1.731200 7 C s
Vector 127 Occ=0.000000D+00 E= 7.459159D-01
MO Center= -5.8D-01, 9.8D-01, -4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.265571 6 C s 217 -18.650201 8 C s
161 11.920732 6 C py 102 -11.811662 4 C px
101 -11.112356 4 C s 74 -10.896586 3 C py
103 10.323896 4 C py 274 9.886724 10 S s
132 9.748879 5 C py 14 -9.451596 1 C s
Vector 128 Occ=0.000000D+00 E= 7.509314D-01
MO Center= -6.0D-02, 2.8D-01, -8.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.314845 6 C s 101 -17.121097 4 C s
132 17.058601 5 C py 72 -16.301121 3 C s
102 -16.073984 4 C px 74 -11.827763 3 C py
130 11.731679 5 C s 104 -10.712134 4 C pz
68 -9.742979 3 C s 14 8.799145 1 C s
Vector 129 Occ=0.000000D+00 E= 7.749238D-01
MO Center= -2.9D-01, 1.6D+00, -7.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.414386 8 C s 159 -14.808192 6 C s
14 -14.372918 1 C s 74 14.296509 3 C py
10 -10.761199 1 C s 103 -10.459849 4 C py
72 -8.051056 3 C s 188 7.925015 7 C s
160 7.115078 6 C px 68 6.678999 3 C s
Vector 130 Occ=0.000000D+00 E= 7.769535D-01
MO Center= -3.6D-02, -9.2D-02, -7.3D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.145540 3 C s 217 -14.113103 8 C s
188 -8.121630 7 C s 160 -7.281117 6 C px
14 -7.005177 1 C s 274 6.026343 10 S s
159 5.863001 6 C s 73 -5.272414 3 C px
126 -5.121050 5 C s 162 -4.946348 6 C pz
Vector 131 Occ=0.000000D+00 E= 7.875224D-01
MO Center= -3.4D-01, 2.7D-01, -2.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.200751 5 C s 155 -8.623953 6 C s
217 -8.176387 8 C s 274 7.519718 10 S s
72 6.734330 3 C s 160 -6.671970 6 C px
188 -5.293599 7 C s 103 5.182281 4 C py
161 4.282007 6 C py 162 -4.016388 6 C pz
Vector 132 Occ=0.000000D+00 E= 8.016329D-01
MO Center= 6.7D-01, -7.6D-02, 5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.664451 3 C s 217 -20.143752 8 C s
188 -12.718910 7 C s 131 11.465617 5 C px
219 -9.810646 8 C py 160 -8.264227 6 C px
159 7.961078 6 C s 133 7.383856 5 C pz
342 -6.775823 15 H s 190 6.513499 7 C py
Vector 133 Occ=0.000000D+00 E= 8.052257D-01
MO Center= -6.8D-01, 1.9D-01, -4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.352701 8 C s 159 -19.139512 6 C s
72 -13.769387 3 C s 213 12.270537 8 C s
74 12.044436 3 C py 188 12.013689 7 C s
14 -11.285564 1 C s 10 -9.319036 1 C s
184 -8.960874 7 C s 274 -8.263222 10 S s
Vector 134 Occ=0.000000D+00 E= 8.107427D-01
MO Center= 4.7D-01, 9.9D-02, 2.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 12.942010 10 S s 161 11.657791 6 C py
213 8.849102 8 C s 160 -8.744570 6 C px
97 8.265201 4 C s 155 -6.771522 6 C s
68 -6.549779 3 C s 103 6.167076 4 C py
73 -5.663516 3 C px 14 -5.405376 1 C s
Vector 135 Occ=0.000000D+00 E= 8.208294D-01
MO Center= -5.3D-02, 2.8D-01, 2.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.698088 4 C s 68 -7.440782 3 C s
155 -6.390966 6 C s 213 6.075883 8 C s
274 4.574553 10 S s 73 -3.854231 3 C px
190 3.852174 7 C py 128 -3.784559 5 C py
72 -3.654679 3 C s 101 -3.513846 4 C s
Vector 136 Occ=0.000000D+00 E= 8.237443D-01
MO Center= 1.5D-01, 6.1D-02, -3.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.659490 4 C s 68 -6.265015 3 C s
126 6.231876 5 C s 190 5.233653 7 C py
213 4.025450 8 C s 267 -3.665485 10 S s
157 -3.400731 6 C py 217 3.183340 8 C s
155 -3.103013 6 C s 351 2.930035 16 H s
Vector 137 Occ=0.000000D+00 E= 8.376343D-01
MO Center= 1.5D-01, -7.8D-02, 7.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.324501 8 C s 274 9.373654 10 S s
161 8.266208 6 C py 72 -7.638328 3 C s
101 -7.567854 4 C s 126 -7.101498 5 C s
160 -5.117937 6 C px 159 5.049982 6 C s
130 4.988700 5 C s 102 -4.024061 4 C px
Vector 138 Occ=0.000000D+00 E= 8.400041D-01
MO Center= 6.9D-01, -6.5D-02, 4.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 10.048393 10 S s 161 8.561230 6 C py
213 7.099543 8 C s 159 7.013369 6 C s
217 -6.949568 8 C s 101 -5.375579 4 C s
160 -5.175367 6 C px 162 -4.938714 6 C pz
103 3.822746 4 C py 190 -3.664062 7 C py
Vector 139 Occ=0.000000D+00 E= 8.518577D-01
MO Center= 1.9D-01, 2.8D-01, 3.7D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.638433 3 C s 217 -24.995984 8 C s
188 -14.051423 7 C s 159 13.866506 6 C s
274 12.170072 10 S s 160 -11.960209 6 C px
68 11.600462 3 C s 74 -10.722152 3 C py
155 8.782673 6 C s 161 8.753588 6 C py
Vector 140 Occ=0.000000D+00 E= 8.697613D-01
MO Center= 1.2D+00, -1.2D+00, 6.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.157150 3 C s 184 10.926783 7 C s
217 -10.339113 8 C s 155 -9.214070 6 C s
159 8.393772 6 C s 274 -7.614350 10 S s
213 -6.434404 8 C s 126 5.814100 5 C s
74 -5.420555 3 C py 188 -4.658917 7 C s
Vector 141 Occ=0.000000D+00 E= 8.733183D-01
MO Center= 2.2D-01, -6.1D-01, 2.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.700449 6 C s 213 5.526195 8 C s
101 -5.066858 4 C s 217 -4.995402 8 C s
102 -4.774261 4 C px 10 -4.648932 1 C s
97 -4.487471 4 C s 267 -4.307302 10 S s
74 -4.107111 3 C py 132 3.956345 5 C py
Vector 142 Occ=0.000000D+00 E= 8.871701D-01
MO Center= -7.1D-02, 5.2D-01, -1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.237847 6 C s 217 -4.257682 8 C s
74 -4.041106 3 C py 10 -3.403531 1 C s
103 2.687183 4 C py 43 2.381240 2 O s
102 -2.231083 4 C px 97 1.878808 4 C s
161 1.678767 6 C py 101 -1.612813 4 C s
Vector 143 Occ=0.000000D+00 E= 9.069909D-01
MO Center= -1.3D+00, 1.5D+00, -7.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -18.377354 6 C s 10 18.021867 1 C s
43 -10.859411 2 O s 102 10.090756 4 C px
74 9.292348 3 C py 132 -8.586412 5 C py
101 8.475924 4 C s 130 -6.705463 5 C s
72 6.663910 3 C s 104 6.626150 4 C pz
Vector 144 Occ=0.000000D+00 E= 9.093445D-01
MO Center= 1.6D-01, 4.2D-01, 1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.871871 3 C s 155 -9.052275 6 C s
102 4.519868 4 C px 97 -4.413993 4 C s
132 -4.287638 5 C py 159 -4.269504 6 C s
215 -4.067412 8 C py 128 -3.767623 5 C py
131 -3.569345 5 C px 98 3.464952 4 C px
Vector 145 Occ=0.000000D+00 E= 9.384519D-01
MO Center= 6.3D-01, -4.3D-01, 5.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.605225 3 C s 213 -6.617383 8 C s
68 6.308192 3 C s 10 5.852315 1 C s
217 -5.305418 8 C s 43 -5.016083 2 O s
98 4.665811 4 C px 128 -4.068797 5 C py
70 3.399939 3 C py 215 3.375400 8 C py
Vector 146 Occ=0.000000D+00 E= 9.423029D-01
MO Center= 4.1D-01, -2.1D-01, 4.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.646903 6 C s 217 -7.385209 8 C s
68 5.210151 3 C s 213 -4.479136 8 C s
98 4.289890 4 C px 10 4.213582 1 C s
72 4.015156 3 C s 126 -3.856477 5 C s
184 3.641564 7 C s 188 -3.272881 7 C s
Vector 147 Occ=0.000000D+00 E= 9.527970D-01
MO Center= 4.9D-01, 8.8D-02, 4.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.838303 8 C s 126 -9.647920 5 C s
184 -9.209862 7 C s 97 8.752338 4 C s
72 -6.338651 3 C s 155 6.232381 6 C s
68 -5.170264 3 C s 10 4.720996 1 C s
217 4.562287 8 C s 130 4.030884 5 C s
Vector 148 Occ=0.000000D+00 E= 9.738302D-01
MO Center= 5.4D-01, -1.2D+00, 8.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.132833 6 C s 217 -14.053691 8 C s
72 9.813358 3 C s 188 -6.582905 7 C s
74 -5.774519 3 C py 68 5.315619 3 C s
43 -4.720052 2 O s 155 -4.663565 6 C s
10 4.402298 1 C s 185 3.329142 7 C px
Vector 149 Occ=0.000000D+00 E= 9.859105D-01
MO Center= 2.5D-01, -4.9D-01, 3.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.130264 8 C s 159 -4.111000 6 C s
213 4.043138 8 C s 72 -3.939365 3 C s
188 3.375100 7 C s 246 -3.245704 9 O s
155 2.969573 6 C s 184 -2.981707 7 C s
74 2.285465 3 C py 216 -2.245691 8 C pz
Vector 150 Occ=0.000000D+00 E= 9.941948D-01
MO Center= -2.5D-01, -7.8D-02, -9.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.454433 3 C s 213 6.863670 8 C s
184 -5.537026 7 C s 217 -3.941452 8 C s
215 -3.659097 8 C py 68 3.281597 3 C s
159 3.236044 6 C s 155 3.157574 6 C s
214 2.803343 8 C px 10 2.604551 1 C s
Vector 151 Occ=0.000000D+00 E= 1.007644D+00
MO Center= -1.9D+00, 1.2D+00, -1.1D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.482171 3 C s 217 -3.662761 8 C s
213 3.602113 8 C s 10 3.576842 1 C s
101 3.560743 4 C s 68 2.977031 3 C s
43 -2.605775 2 O s 188 -2.275123 7 C s
274 -2.260146 10 S s 130 -2.078552 5 C s
Vector 152 Occ=0.000000D+00 E= 1.021873D+00
MO Center= -1.2D-01, 1.5D-01, -1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.214591 3 C s 68 13.684576 3 C s
159 13.328189 6 C s 217 -12.065451 8 C s
97 -7.853351 4 C s 43 -6.665004 2 O s
10 6.370896 1 C s 213 6.258296 8 C s
188 -6.150746 7 C s 74 -5.369038 3 C py
Vector 153 Occ=0.000000D+00 E= 1.029324D+00
MO Center= -1.8D-01, 1.9D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.627357 3 C s 217 -9.331405 8 C s
10 7.685538 1 C s 101 6.669860 4 C s
188 -6.002374 7 C s 43 -5.428592 2 O s
184 -5.383543 7 C s 130 -4.333938 5 C s
160 -3.916541 6 C px 132 -3.847715 5 C py
Vector 154 Occ=0.000000D+00 E= 1.045337D+00
MO Center= 1.9D-02, 3.5D-01, 3.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -7.993710 3 C py 68 -7.848666 3 C s
97 7.835065 4 C s 43 7.412008 2 O s
155 6.189036 6 C s 213 -6.035363 8 C s
159 -5.887477 6 C s 184 -4.163053 7 C s
98 -4.091501 4 C px 161 -3.962482 6 C py
Vector 155 Occ=0.000000D+00 E= 1.068885D+00
MO Center= 5.7D-01, -1.9D-01, 4.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.580955 3 C s 184 -15.536535 7 C s
217 -14.270020 8 C s 126 11.600042 5 C s
159 10.408812 6 C s 156 -8.502229 6 C px
188 -8.288848 7 C s 157 -7.457210 6 C py
68 7.140414 3 C s 128 -6.307679 5 C py
Vector 156 Occ=0.000000D+00 E= 1.085491D+00
MO Center= -1.4D-01, 4.3D-01, -2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.350456 3 C s 217 -12.638751 8 C s
70 -9.012328 3 C py 97 8.680078 4 C s
188 -8.439854 7 C s 215 -7.939914 8 C py
101 7.743327 4 C s 130 -7.400491 5 C s
213 -7.189884 8 C s 69 -6.166731 3 C px
Vector 157 Occ=0.000000D+00 E= 1.089718D+00
MO Center= -3.3D-01, 3.2D-01, -2.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.152958 3 C s 217 -15.920240 8 C s
101 12.353670 4 C s 130 -11.323901 5 C s
188 -11.378360 7 C s 97 9.510734 4 C s
126 -9.277444 5 C s 132 -8.161585 5 C py
69 -7.998320 3 C px 43 -7.827375 2 O s
Vector 158 Occ=0.000000D+00 E= 1.106469D+00
MO Center= 1.4D-01, -4.4D-02, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.563992 4 C s 215 -6.161201 8 C py
186 5.818757 7 C py 214 -4.864423 8 C px
246 -4.852918 9 O s 10 -4.187250 1 C s
99 -4.027015 4 C py 127 3.841454 5 C px
126 -3.758319 5 C s 98 -3.533990 4 C px
Vector 159 Occ=0.000000D+00 E= 1.140209D+00
MO Center= -7.5D-01, 1.9D-01, -3.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 9.920461 8 C py 213 9.663771 8 C s
70 9.517947 3 C py 97 -7.060909 4 C s
185 -5.934000 7 C px 10 5.181794 1 C s
43 -5.105717 2 O s 157 -4.861897 6 C py
69 4.507403 3 C px 68 -3.907326 3 C s
Vector 160 Occ=0.000000D+00 E= 1.152888D+00
MO Center= -8.6D-01, 7.4D-01, -5.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.912876 3 C s 217 -4.122634 8 C s
214 3.269646 8 C px 246 2.566151 9 O s
188 -2.286012 7 C s 71 -2.126086 3 C pz
68 -2.074159 3 C s 97 1.951096 4 C s
69 -1.816656 3 C px 98 -1.765813 4 C px
Vector 161 Occ=0.000000D+00 E= 1.163685D+00
MO Center= 3.5D-01, 4.4D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.108317 5 C s 274 5.029493 10 S s
217 -4.130909 8 C s 184 -3.759142 7 C s
160 -3.555259 6 C px 97 -3.084580 4 C s
161 3.017080 6 C py 155 -2.712131 6 C s
157 -2.723403 6 C py 99 2.457774 4 C py
Vector 162 Occ=0.000000D+00 E= 1.171855D+00
MO Center= -1.2D+00, 8.4D-01, -6.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.331653 7 C s 214 -7.829414 8 C px
68 7.494732 3 C s 97 -6.944131 4 C s
217 5.741433 8 C s 72 -5.654649 3 C s
246 -5.455169 9 O s 216 -5.351467 8 C pz
70 -5.176734 3 C py 213 -4.962627 8 C s
Vector 163 Occ=0.000000D+00 E= 1.182351D+00
MO Center= -4.3D-01, 1.2D+00, -1.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.614079 5 C s 97 -4.036596 4 C s
99 4.043629 4 C py 184 -3.840919 7 C s
274 3.524651 10 S s 217 -2.841321 8 C s
161 2.446332 6 C py 159 2.427087 6 C s
160 -2.213265 6 C px 10 -2.175559 1 C s
Vector 164 Occ=0.000000D+00 E= 1.190391D+00
MO Center= -4.9D-01, 7.5D-01, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.895530 3 C s 97 -10.486739 4 C s
155 -8.892230 6 C s 126 6.568727 5 C s
99 6.263536 4 C py 213 -6.222767 8 C s
274 4.719696 10 S s 184 4.267588 7 C s
70 -4.199684 3 C py 161 4.021603 6 C py
Vector 165 Occ=0.000000D+00 E= 1.221617D+00
MO Center= -7.6D-01, 6.0D-01, -4.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.692394 3 C s 43 -2.756581 2 O s
97 -2.419389 4 C s 10 2.272011 1 C s
159 -2.114048 6 C s 217 1.905502 8 C s
213 -1.644906 8 C s 126 1.568617 5 C s
74 1.534055 3 C py 216 -1.421750 8 C pz
Vector 166 Occ=0.000000D+00 E= 1.236013D+00
MO Center= -1.4D+00, 1.4D+00, -7.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.337323 8 C s 68 6.597459 3 C s
159 -5.753414 6 C s 43 -5.232801 2 O s
74 5.187497 3 C py 188 4.758198 7 C s
72 -4.594679 3 C s 126 -4.301252 5 C s
160 3.875420 6 C px 157 3.653922 6 C py
Vector 167 Occ=0.000000D+00 E= 1.241388D+00
MO Center= -1.1D+00, 9.1D-01, -6.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.402776 8 C s 159 -3.250277 6 C s
68 3.143342 3 C s 184 2.781870 7 C s
72 -2.499459 3 C s 188 2.482954 7 C s
160 2.365034 6 C px 274 -2.313440 10 S s
126 2.205036 5 C s 161 -1.944166 6 C py
Vector 168 Occ=0.000000D+00 E= 1.259877D+00
MO Center= -2.1D-01, 7.6D-01, -6.5D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.744550 3 C s 97 -16.616177 4 C s
213 -14.985254 8 C s 155 -14.735582 6 C s
184 13.707442 7 C s 126 11.419882 5 C s
127 -7.249172 5 C px 156 6.940612 6 C px
186 6.150330 7 C py 99 5.928964 4 C py
Vector 169 Occ=0.000000D+00 E= 1.267506D+00
MO Center= -8.9D-01, 1.0D+00, -5.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.856304 5 C s 159 -11.617969 6 C s
184 11.433503 7 C s 155 -10.113737 6 C s
68 9.843251 3 C s 97 -9.101322 4 C s
217 8.585394 8 C s 157 -6.834081 6 C py
186 6.693694 7 C py 102 5.765873 4 C px
Vector 170 Occ=0.000000D+00 E= 1.282035D+00
MO Center= -1.9D+00, 9.6D-01, -1.1D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -7.363803 8 C s 184 7.184080 7 C s
72 6.314576 3 C s 246 3.337468 9 O s
155 -3.148538 6 C s 274 -3.032318 10 S s
186 2.980366 7 C py 161 -2.964015 6 C py
69 -2.831744 3 C px 126 2.843155 5 C s
Vector 171 Occ=0.000000D+00 E= 1.304351D+00
MO Center= -4.7D-01, -9.1D-02, -2.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 20.928550 7 C s 126 18.152426 5 C s
155 -15.933277 6 C s 97 -14.144663 4 C s
68 9.213889 3 C s 213 -9.141571 8 C s
186 7.746390 7 C py 99 7.132294 4 C py
214 -6.817343 8 C px 39 6.747732 2 O s
Vector 172 Occ=0.000000D+00 E= 1.308006D+00
MO Center= -6.6D-01, 2.2D-01, -2.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 32.406464 8 C s 155 28.160905 6 C s
97 26.077499 4 C s 126 -26.160596 5 C s
184 -25.005139 7 C s 68 -24.627745 3 C s
186 -12.234288 7 C py 70 11.409488 3 C py
99 -11.111749 4 C py 214 10.575828 8 C px
Vector 173 Occ=0.000000D+00 E= 1.321345D+00
MO Center= -5.1D-01, 4.4D-01, -4.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.265888 8 C s 126 5.803780 5 C s
68 3.274992 3 C s 214 -2.781008 8 C px
155 -2.582260 6 C s 128 -2.492431 5 C py
246 -2.423096 9 O s 157 -2.391181 6 C py
187 -2.024049 7 C pz 10 2.013230 1 C s
Vector 174 Occ=0.000000D+00 E= 1.331801D+00
MO Center= -5.5D-03, 1.3D-01, 2.1D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.784308 4 C s 184 -16.235215 7 C s
155 10.026946 6 C s 213 7.004405 8 C s
99 -6.123957 4 C py 156 -5.455243 6 C px
68 -5.414822 3 C s 186 -5.013495 7 C py
159 4.376855 6 C s 126 -4.250613 5 C s
Vector 175 Occ=0.000000D+00 E= 1.354210D+00
MO Center= -1.0D+00, 2.4D-01, -5.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -16.674733 5 C s 72 15.303847 3 C s
217 -12.752732 8 C s 213 10.960033 8 C s
155 10.733293 6 C s 97 8.296815 4 C s
188 -8.216228 7 C s 99 -6.100932 4 C py
127 6.057104 5 C px 68 -5.898473 3 C s
Vector 176 Occ=0.000000D+00 E= 1.369101D+00
MO Center= -6.7D-01, 5.0D-01, -4.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.770482 6 C s 184 -2.466863 7 C s
213 2.462944 8 C s 155 1.739162 6 C s
10 -1.721721 1 C s 98 1.635906 4 C px
101 -1.639452 4 C s 68 -1.594652 3 C s
156 -1.589802 6 C px 102 -1.450825 4 C px
Vector 177 Occ=0.000000D+00 E= 1.373238D+00
MO Center= -1.3D+00, 2.4D-01, -9.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.715224 5 C s 217 4.770270 8 C s
72 -4.614774 3 C s 213 -4.549182 8 C s
159 -4.293597 6 C s 155 -4.125204 6 C s
218 2.616961 8 C px 98 -2.600631 4 C px
188 2.458452 7 C s 127 -2.366014 5 C px
Vector 178 Occ=0.000000D+00 E= 1.379463D+00
MO Center= -1.9D-01, -1.6D-03, -1.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.978890 4 C s 126 -9.752013 5 C s
184 -7.648557 7 C s 213 7.575822 8 C s
10 -5.108295 1 C s 155 -4.982685 6 C s
214 4.686926 8 C px 99 -4.004840 4 C py
242 3.953035 9 O s 127 3.383430 5 C px
Vector 179 Occ=0.000000D+00 E= 1.381949D+00
MO Center= -3.7D-01, 3.2D-02, -2.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.920801 6 C s 97 -7.975284 4 C s
185 -6.906090 7 C px 184 6.511336 7 C s
10 -5.558705 1 C s 215 5.505226 8 C py
68 -5.215915 3 C s 43 5.165542 2 O s
69 4.483640 3 C px 187 -4.444580 7 C pz
Vector 180 Occ=0.000000D+00 E= 1.404780D+00
MO Center= -4.9D-01, 4.7D-01, -2.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.162404 1 C s 72 6.951980 3 C s
242 -4.350771 9 O s 217 -3.632053 8 C s
130 -3.253579 5 C s 215 -3.058941 8 C py
43 -3.019824 2 O s 101 3.017364 4 C s
185 2.819979 7 C px 188 -2.680944 7 C s
Vector 181 Occ=0.000000D+00 E= 1.413725D+00
MO Center= -4.2D-01, 4.6D-01, -1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.749134 4 C s 10 -6.613385 1 C s
14 -6.033035 1 C s 72 5.533107 3 C s
98 -5.132643 4 C px 242 5.039741 9 O s
126 4.846310 5 C s 215 4.755023 8 C py
68 -4.284490 3 C s 159 -4.189177 6 C s
Vector 182 Occ=0.000000D+00 E= 1.423868D+00
MO Center= -4.9D-01, 5.1D-01, -1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.208507 3 C s 155 -12.997683 6 C s
159 9.496679 6 C s 217 -8.365436 8 C s
184 7.325872 7 C s 97 -7.274172 4 C s
69 6.716754 3 C px 72 6.559681 3 C s
98 4.683046 4 C px 14 -4.535739 1 C s
Vector 183 Occ=0.000000D+00 E= 1.448067D+00
MO Center= -6.8D-01, 7.2D-01, -3.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.122414 3 C s 213 -9.355903 8 C s
184 7.864559 7 C s 217 6.100071 8 C s
155 -5.069776 6 C s 274 -4.292351 10 S s
72 -3.959963 3 C s 188 3.921884 7 C s
186 3.793960 7 C py 214 -3.718116 8 C px
Vector 184 Occ=0.000000D+00 E= 1.460537D+00
MO Center= -4.9D-01, 3.0D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.078514 3 C s 98 6.103770 4 C px
10 5.292378 1 C s 128 -4.940192 5 C py
39 -4.422443 2 O s 126 -3.990924 5 C s
100 3.968289 4 C pz 14 3.617075 1 C s
43 -3.326492 2 O s 155 -3.284973 6 C s
Vector 185 Occ=0.000000D+00 E= 1.465089D+00
MO Center= 5.6D-01, -5.6D-01, 6.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.745877 5 C s 184 8.772476 7 C s
155 -6.756201 6 C s 274 -5.236390 10 S s
72 4.773245 3 C s 98 -3.889673 4 C px
161 -3.556608 6 C py 101 3.376517 4 C s
186 3.217922 7 C py 127 -3.023898 5 C px
Vector 186 Occ=0.000000D+00 E= 1.473776D+00
MO Center= 4.1D-01, 4.6D-01, 2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.169802 6 C s 184 -9.154469 7 C s
217 8.965212 8 C s 72 -8.639946 3 C s
97 7.242838 4 C s 213 -6.990568 8 C s
10 -6.851921 1 C s 159 -6.009411 6 C s
98 -5.882118 4 C px 128 5.096030 5 C py
Vector 187 Occ=0.000000D+00 E= 1.481325D+00
MO Center= -9.0D-01, 8.4D-01, -4.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.437755 3 C s 126 19.391538 5 C s
97 -15.266919 4 C s 155 -14.122055 6 C s
184 12.710478 7 C s 213 -10.745467 8 C s
214 -9.560418 8 C px 242 -9.529763 9 O s
70 -8.651308 3 C py 215 -8.161244 8 C py
Vector 188 Occ=0.000000D+00 E= 1.492684D+00
MO Center= -8.1D-01, 5.4D-01, -5.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.516823 4 C s 217 7.573115 8 C s
72 -6.706207 3 C s 213 -6.457807 8 C s
39 5.824913 2 O s 68 -5.528064 3 C s
70 -5.549437 3 C py 184 5.152961 7 C s
188 4.919618 7 C s 155 -3.824490 6 C s
Vector 189 Occ=0.000000D+00 E= 1.501325D+00
MO Center= -5.3D-01, 3.1D-01, -3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.254523 6 C s 184 -14.798056 7 C s
68 -12.218487 3 C s 126 -11.074629 5 C s
70 8.786260 3 C py 213 8.814442 8 C s
214 7.692637 8 C px 186 -6.419399 7 C py
242 5.701521 9 O s 216 5.419435 8 C pz
Vector 190 Occ=0.000000D+00 E= 1.510432D+00
MO Center= 5.7D-01, -4.0D-01, 3.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.537326 7 C s 68 9.289761 3 C s
155 -9.324433 6 C s 126 6.482468 5 C s
97 -6.018098 4 C s 274 5.809062 10 S s
156 4.857286 6 C px 185 4.013826 7 C px
72 -3.658642 3 C s 161 3.382401 6 C py
Vector 191 Occ=0.000000D+00 E= 1.518817D+00
MO Center= -1.7D-01, 1.7D-01, 7.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.859283 4 C s 126 -7.409711 5 C s
213 -7.150072 8 C s 72 -6.316524 3 C s
155 4.996053 6 C s 217 4.725807 8 C s
99 -4.078151 4 C py 127 3.973372 5 C px
185 -3.449200 7 C px 128 -3.076484 5 C py
Vector 192 Occ=0.000000D+00 E= 1.531334D+00
MO Center= -3.3D-01, 1.0D+00, -1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.296679 7 C s 155 -10.672157 6 C s
72 -9.809790 3 C s 97 8.103907 4 C s
101 -7.131446 4 C s 132 6.340588 5 C py
130 5.582520 5 C s 14 -5.478248 1 C s
213 -5.248591 8 C s 159 4.979963 6 C s
Vector 193 Occ=0.000000D+00 E= 1.533912D+00
MO Center= -2.8D-02, 5.4D-01, -7.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.220736 4 C s 213 -11.482226 8 C s
126 -8.550196 5 C s 155 6.615212 6 C s
99 -5.993595 4 C py 127 5.840879 5 C px
128 -4.868331 5 C py 39 -3.921002 2 O s
156 -3.884622 6 C px 98 3.490148 4 C px
Vector 194 Occ=0.000000D+00 E= 1.558420D+00
MO Center= 2.3D-01, 6.5D-01, 1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -16.780283 6 C s 126 16.683298 5 C s
217 -13.032457 8 C s 72 11.164417 3 C s
159 10.456807 6 C s 68 -9.187193 3 C s
74 -7.080213 3 C py 188 -6.606201 7 C s
157 -6.406893 6 C py 128 -4.978192 5 C py
Vector 195 Occ=0.000000D+00 E= 1.576051D+00
MO Center= -7.8D-01, 1.9D-01, -3.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.129584 3 C s 97 -15.721491 4 C s
72 -11.199928 3 C s 126 11.168847 5 C s
217 10.685667 8 C s 157 -9.326467 6 C py
214 -8.701221 8 C px 69 7.964588 3 C px
128 -7.377687 5 C py 213 -7.078573 8 C s
Vector 196 Occ=0.000000D+00 E= 1.581505D+00
MO Center= -2.2D+00, 1.3D+00, -1.3D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.725997 3 C s 217 7.355028 8 C s
97 -7.152094 4 C s 159 -6.596381 6 C s
72 -5.189715 3 C s 188 3.826506 7 C s
126 3.730918 5 C s 320 -3.587565 13 H s
74 3.453048 3 C py 157 -3.243099 6 C py
Vector 197 Occ=0.000000D+00 E= 1.599288D+00
MO Center= -1.6D+00, 1.4D+00, -8.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.166698 6 C s 217 -8.718141 8 C s
74 -6.941229 3 C py 126 6.510289 5 C s
97 -6.091786 4 C s 102 -5.727466 4 C px
128 -5.435669 5 C py 98 5.369847 4 C px
101 -5.112129 4 C s 132 5.112984 5 C py
Vector 198 Occ=0.000000D+00 E= 1.605447D+00
MO Center= 8.4D-02, 6.0D-01, 7.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.481657 3 C s 126 -8.646334 5 C s
217 6.479837 8 C s 159 -5.636478 6 C s
14 -5.228005 1 C s 215 -4.620059 8 C py
184 -4.412119 7 C s 155 4.385019 6 C s
131 -4.040732 5 C px 214 3.960032 8 C px
Vector 199 Occ=0.000000D+00 E= 1.621166D+00
MO Center= -6.3D-01, 9.9D-01, -3.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 15.438592 3 C py 213 11.635930 8 C s
39 -10.815399 2 O s 215 8.866852 8 C py
72 -8.059821 3 C s 217 7.877004 8 C s
98 7.513194 4 C px 128 -6.793654 5 C py
10 6.403510 1 C s 43 -6.423637 2 O s
Vector 200 Occ=0.000000D+00 E= 1.640480D+00
MO Center= -7.3D-01, 5.6D-01, -4.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.828890 1 C s 126 -10.925260 5 C s
155 8.814831 6 C s 242 -7.261592 9 O s
214 -6.472289 8 C px 69 6.096889 3 C px
39 5.987971 2 O s 184 -5.732704 7 C s
216 -4.380434 8 C pz 71 4.264379 3 C pz
Vector 201 Occ=0.000000D+00 E= 1.652233D+00
MO Center= -6.4D-01, 7.3D-01, -3.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.085709 1 C s 184 -12.412625 7 C s
159 -11.201685 6 C s 213 7.459800 8 C s
43 -7.031340 2 O s 217 6.360208 8 C s
242 6.010662 9 O s 214 5.768625 8 C px
101 5.691645 4 C s 103 -5.668975 4 C py
Vector 202 Occ=0.000000D+00 E= 1.666120D+00
MO Center= 4.4D-01, 8.2D-02, 4.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.780577 6 C s 102 -3.716407 4 C px
132 3.320826 5 C py 214 3.193787 8 C px
213 3.080944 8 C s 101 -2.781347 4 C s
186 -2.584475 7 C py 74 -2.512494 3 C py
267 -2.483463 10 S s 162 2.254254 6 C pz
Vector 203 Occ=0.000000D+00 E= 1.685011D+00
MO Center= -7.7D-02, -2.1D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.190856 1 C s 184 12.589249 7 C s
213 -9.869291 8 C s 159 8.700203 6 C s
14 7.063474 1 C s 267 -7.028243 10 S s
68 6.081227 3 C s 74 -4.765170 3 C py
72 -4.599149 3 C s 160 4.501057 6 C px
Vector 204 Occ=0.000000D+00 E= 1.690916D+00
MO Center= 2.3D-02, -5.3D-01, -8.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.640119 8 C s 155 17.550493 6 C s
184 -16.129345 7 C s 68 -10.730254 3 C s
97 8.201796 4 C s 217 7.900863 8 C s
267 -7.441765 10 S s 126 -7.170347 5 C s
159 -6.415772 6 C s 161 -5.745010 6 C py
Vector 205 Occ=0.000000D+00 E= 1.700482D+00
MO Center= -5.2D-01, 3.2D-01, -2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.118836 3 C s 184 7.055540 7 C s
97 -6.903812 4 C s 126 6.707578 5 C s
155 -6.316567 6 C s 213 -4.816195 8 C s
72 4.264164 3 C s 10 4.183659 1 C s
43 -3.478671 2 O s 157 -2.842608 6 C py
Vector 206 Occ=0.000000D+00 E= 1.713865D+00
MO Center= -1.3D-01, 1.2D-01, -9.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.906433 4 C s 213 23.800587 8 C s
184 -15.438856 7 C s 126 -15.357904 5 C s
68 -13.207619 3 C s 155 12.566529 6 C s
10 10.590617 1 C s 274 9.603700 10 S s
161 9.351350 6 C py 214 9.245035 8 C px
Vector 207 Occ=0.000000D+00 E= 1.726832D+00
MO Center= -2.3D-01, 7.8D-01, -1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.240957 7 C s 10 10.436555 1 C s
159 -5.533416 6 C s 68 -5.207700 3 C s
6 -4.891028 1 C s 155 -4.625152 6 C s
126 -4.440788 5 C s 213 -4.281310 8 C s
215 4.242854 8 C py 43 -3.535079 2 O s
Vector 208 Occ=0.000000D+00 E= 1.733076D+00
MO Center= -7.7D-01, 1.0D+00, -4.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 27.708503 3 C s 213 -21.828959 8 C s
97 -21.397899 4 C s 184 19.570908 7 C s
126 18.352419 5 C s 10 15.126334 1 C s
155 -14.700309 6 C s 72 13.170914 3 C s
217 -11.291989 8 C s 69 8.809153 3 C px
Vector 209 Occ=0.000000D+00 E= 1.790642D+00
MO Center= 2.1D-02, 5.2D-03, 2.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.258467 7 C s 217 -12.489869 8 C s
155 -12.107959 6 C s 97 -11.266675 4 C s
72 10.950223 3 C s 126 10.422292 5 C s
213 -9.848112 8 C s 159 9.285139 6 C s
68 9.070123 3 C s 215 6.227357 8 C py
Vector 210 Occ=0.000000D+00 E= 1.798993D+00
MO Center= -1.9D+00, 1.6D+00, -1.1D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.384298 1 C s 6 -10.993692 1 C s
97 -10.556556 4 C s 27 -7.362213 1 C dyy
69 6.753498 3 C px 43 -6.494246 2 O s
29 -6.290275 1 C dzz 68 5.764343 3 C s
24 -5.328070 1 C dxx 98 5.298934 4 C px
Vector 211 Occ=0.000000D+00 E= 1.844072D+00
MO Center= -1.1D+00, 5.8D-01, -6.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.645663 3 C s 213 -15.174692 8 C s
70 -9.356353 3 C py 97 -9.044147 4 C s
72 8.888647 3 C s 155 -8.722307 6 C s
215 -8.685475 8 C py 126 8.277219 5 C s
184 8.081794 7 C s 242 -7.486603 9 O s
Vector 212 Occ=0.000000D+00 E= 1.859578D+00
MO Center= 7.5D-01, -4.3D-01, 4.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.461269 3 C s 126 3.949030 5 C s
213 -3.800232 8 C s 217 -3.728119 8 C s
186 3.487197 7 C py 190 3.231979 7 C py
350 3.017595 16 H s 131 2.894864 5 C px
351 2.822282 16 H s 188 -2.514893 7 C s
Vector 213 Occ=0.000000D+00 E= 1.902223D+00
MO Center= 1.3D+00, -1.2D+00, 7.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.166700 3 C s 217 -9.337067 8 C s
188 -5.401084 7 C s 160 -4.210575 6 C px
213 -3.956705 8 C s 159 3.487337 6 C s
219 -3.260217 8 C py 128 3.213390 5 C py
215 -3.194600 8 C py 74 -3.105744 3 C py
Vector 214 Occ=0.000000D+00 E= 1.941060D+00
MO Center= 5.8D-01, -1.3D+00, 3.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.146206 7 C s 155 -7.087073 6 C s
97 -6.014356 4 C s 68 5.333295 3 C s
213 -5.240008 8 C s 156 4.754644 6 C px
185 4.428400 7 C px 126 3.827667 5 C s
214 -3.742459 8 C px 242 -3.483686 9 O s
Vector 215 Occ=0.000000D+00 E= 1.964353D+00
MO Center= 5.3D-01, -1.0D+00, 2.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 3.325220 10 S s 97 -2.815507 4 C s
217 -2.662009 8 C s 159 2.414365 6 C s
160 -2.263544 6 C px 161 2.174185 6 C py
200 -1.990847 7 C dxz 68 1.762631 3 C s
281 -1.764053 10 S px 188 -1.506808 7 C s
Vector 216 Occ=0.000000D+00 E= 1.983877D+00
MO Center= -1.1D+00, 9.0D-02, -7.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.168817 10 S s 10 -1.770393 1 C s
97 -1.590538 4 C s 14 -1.528502 1 C s
231 -1.524161 8 C dyz 68 1.433987 3 C s
39 1.270782 2 O s 198 -1.245032 7 C dxx
70 -1.203772 3 C py 213 -1.198877 8 C s
Vector 217 Occ=0.000000D+00 E= 2.038090D+00
MO Center= 9.6D-01, -8.2D-01, 6.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.195016 8 C s 184 -6.462875 7 C s
70 5.471560 3 C py 126 5.262434 5 C s
157 -5.114418 6 C py 215 4.614991 8 C py
217 4.408444 8 C s 72 -4.261939 3 C s
185 -4.218547 7 C px 128 -3.902585 5 C py
Vector 218 Occ=0.000000D+00 E= 2.068567D+00
MO Center= 3.8D-01, -1.6D-01, 2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.843886 6 C s 274 -4.279869 10 S s
155 4.114333 6 C s 184 -3.968807 7 C s
217 -3.905432 8 C s 72 3.794305 3 C s
126 -3.434480 5 C s 157 3.034961 6 C py
340 2.659035 15 H s 97 2.635502 4 C s
Vector 219 Occ=0.000000D+00 E= 2.077244D+00
MO Center= -1.1D-02, 5.3D-02, -8.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.897315 7 C s 159 5.407344 6 C s
155 4.568368 6 C s 274 -3.956446 10 S s
68 -3.868457 3 C s 213 3.771111 8 C s
340 2.724777 15 H s 156 -2.608200 6 C px
186 -2.531568 7 C py 74 -2.383962 3 C py
Vector 220 Occ=0.000000D+00 E= 2.095738D+00
MO Center= 5.6D-01, 1.5D-01, 3.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.264218 6 C dxy 155 6.165902 6 C s
217 -5.345859 8 C s 184 -4.959527 7 C s
72 4.665140 3 C s 126 -3.975028 5 C s
173 3.964448 6 C dyz 159 3.873921 6 C s
141 3.833057 5 C dxy 340 -3.501987 15 H s
Vector 221 Occ=0.000000D+00 E= 2.126641D+00
MO Center= -9.1D-03, 2.6D-02, -2.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.028541 6 C dxy 213 -5.313625 8 C s
340 -4.801044 15 H s 70 -4.638546 3 C py
141 3.758200 5 C dxy 173 3.595840 6 C dyz
350 -3.613805 16 H s 199 3.442420 7 C dxy
217 -3.324724 8 C s 155 3.267039 6 C s
Vector 222 Occ=0.000000D+00 E= 2.140039D+00
MO Center= 7.7D-01, 9.6D-01, 5.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -12.365501 5 C s 97 11.416283 4 C s
68 -7.764979 3 C s 155 6.131156 6 C s
99 -5.499785 4 C py 143 -5.008723 5 C dyy
127 4.649889 5 C px 113 4.500662 4 C dxz
213 4.449590 8 C s 184 -3.969828 7 C s
Vector 223 Occ=0.000000D+00 E= 2.193721D+00
MO Center= -1.4D+00, 1.3D+00, -8.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.871898 4 C s 126 -1.749638 5 C s
26 -1.382441 1 C dxz 217 -1.275708 8 C s
68 -1.138605 3 C s 113 1.139390 4 C dxz
170 1.049472 6 C dxy 24 0.981591 1 C dxx
72 0.944491 3 C s 55 -0.934649 2 O dxz
Vector 224 Occ=0.000000D+00 E= 2.253404D+00
MO Center= -6.5D-01, 3.5D-01, -4.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.020367 3 C s 97 8.979737 4 C s
184 -8.881712 7 C s 217 -8.673716 8 C s
126 -8.081748 5 C s 155 7.478960 6 C s
214 6.020678 8 C px 188 -5.678952 7 C s
70 5.125901 3 C py 43 -5.000530 2 O s
Vector 225 Occ=0.000000D+00 E= 2.299694D+00
MO Center= 1.6D+00, -1.2D+00, 8.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.250071 5 C s 340 -5.271618 15 H s
140 4.669940 5 C dxx 142 4.558418 5 C dxz
172 -4.106112 6 C dyy 114 -3.926839 4 C dyy
159 3.918812 6 C s 93 -3.509445 4 C s
169 -3.326263 6 C dxx 330 3.163595 14 H s
Vector 226 Occ=0.000000D+00 E= 2.353303D+00
MO Center= 8.8D-01, -6.1D-01, 4.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.105309 15 H s 114 3.571821 4 C dyy
140 -3.260831 5 C dxx 330 -3.166899 14 H s
142 -3.109235 5 C dxz 126 2.953917 5 C s
122 -2.884781 5 C s 39 -2.753916 2 O s
97 -2.495619 4 C s 10 2.218774 1 C s
Vector 227 Occ=0.000000D+00 E= 2.375428D+00
MO Center= 6.4D-01, -5.8D-01, 3.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.380943 3 C s 39 4.215793 2 O s
217 -3.728551 8 C s 201 -3.606338 7 C dyy
350 3.130521 16 H s 180 -3.094011 7 C s
227 2.686202 8 C dxx 188 -2.297533 7 C s
155 -2.145307 6 C s 229 2.107669 8 C dxz
Vector 228 Occ=0.000000D+00 E= 2.386061D+00
MO Center= -1.2D+00, 4.0D-01, -7.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.185051 3 C s 39 2.766226 2 O s
86 2.304069 3 C dyz 229 2.171495 8 C dxz
217 -2.050540 8 C s 232 1.662045 8 C dzz
330 -1.587189 14 H s 114 1.561476 4 C dyy
188 -1.497811 7 C s 231 1.447609 8 C dyz
Vector 229 Occ=0.000000D+00 E= 2.390559D+00
MO Center= 2.0D+00, -1.6D+00, 1.1D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.769121 6 C s 97 -2.451307 4 C s
10 -2.413635 1 C s 39 2.397937 2 O s
126 2.355434 5 C s 213 -2.205580 8 C s
72 -2.071082 3 C s 128 2.065753 5 C py
155 2.036781 6 C s 132 1.914147 5 C py
Vector 230 Occ=0.000000D+00 E= 2.399227D+00
MO Center= -1.5D-01, 5.4D-01, -1.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 6.467129 4 C dyy 330 -6.419271 14 H s
72 5.714833 3 C s 340 4.442445 15 H s
93 3.986001 4 C s 142 -3.453127 5 C dxz
140 -3.074439 5 C dxx 101 2.858389 4 C s
83 2.751607 3 C dxy 213 2.710156 8 C s
Vector 231 Occ=0.000000D+00 E= 2.466913D+00
MO Center= 2.1D+00, -1.9D+00, 1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.432768 7 C s 213 -5.618709 8 C s
156 4.438547 6 C px 159 -4.057213 6 C s
217 3.398868 8 C s 158 3.362761 6 C pz
70 -3.200665 3 C py 155 -2.933860 6 C s
128 2.886326 5 C py 72 -2.676343 3 C s
Vector 232 Occ=0.000000D+00 E= 2.511358D+00
MO Center= 2.1D+00, -1.9D+00, 1.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.916732 5 C s 184 -4.160349 7 C s
213 2.631535 8 C s 97 -2.582304 4 C s
157 -2.049961 6 C py 293 -1.626385 10 S dxx
122 -1.594524 5 C s 214 1.443184 8 C px
281 1.418659 10 S px 140 -1.391573 5 C dxx
Vector 233 Occ=0.000000D+00 E= 2.532615D+00
MO Center= -2.3D-01, 5.0D-01, -1.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.719701 2 O s 159 5.176284 6 C s
230 3.258560 8 C dyy 350 -3.170036 16 H s
85 -3.133336 3 C dyy 201 2.973867 7 C dyy
122 -2.842212 5 C s 93 2.778064 4 C s
103 2.754915 4 C py 83 -2.612766 3 C dxy
Vector 234 Occ=0.000000D+00 E= 2.584129D+00
MO Center= -6.2D-01, 2.4D-02, -3.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.558503 3 C dxy 39 4.464651 2 O s
159 3.418681 6 C s 86 2.936703 3 C dyz
157 -2.875214 6 C py 217 -2.852972 8 C s
229 2.835585 8 C dxz 230 -2.764755 8 C dyy
201 -2.705245 7 C dyy 200 2.594168 7 C dxz
Vector 235 Occ=0.000000D+00 E= 2.687924D+00
MO Center= -2.4D-01, 3.8D-01, -1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.004817 2 O s 70 -3.249324 3 C py
72 2.980354 3 C s 41 -2.907342 2 O py
155 2.820593 6 C s 64 -2.779138 3 C s
350 -2.738331 16 H s 242 -2.615406 9 O s
82 -2.474833 3 C dxx 84 -2.364544 3 C dxz
Vector 236 Occ=0.000000D+00 E= 2.727358D+00
MO Center= -9.7D-01, 6.4D-01, -6.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.346231 4 C s 155 5.349681 6 C s
126 -4.687360 5 C s 83 -4.445254 3 C dxy
330 4.329489 14 H s 184 -4.224384 7 C s
68 -3.865261 3 C s 114 -3.858843 4 C dyy
340 -3.816650 15 H s 213 3.567388 8 C s
Vector 237 Occ=0.000000D+00 E= 2.743884D+00
MO Center= -1.5D+00, 1.3D+00, -8.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.902901 3 C s 97 -5.382546 4 C s
68 4.741814 3 C s 330 -4.397757 14 H s
83 4.320876 3 C dxy 114 4.264484 4 C dyy
213 -4.033698 8 C s 184 3.931321 7 C s
340 3.656637 15 H s 70 -3.514832 3 C py
Vector 238 Occ=0.000000D+00 E= 2.792855D+00
MO Center= 5.2D-01, -6.3D-01, 5.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.544431 10 S s 267 2.361168 10 S s
161 2.228927 6 C py 160 -2.070617 6 C px
126 1.942565 5 C s 360 -1.733847 17 H s
184 -1.512646 7 C s 242 1.503244 9 O s
73 -1.393378 3 C px 155 -1.381836 6 C s
Vector 239 Occ=0.000000D+00 E= 2.808226D+00
MO Center= 5.8D-01, -1.2D+00, 7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.666066 3 C s 126 -3.555515 5 C s
360 2.806327 17 H s 267 -2.640851 10 S s
184 2.579690 7 C s 217 -2.444051 8 C s
157 2.380973 6 C py 156 2.226555 6 C px
97 2.160845 4 C s 242 -2.041599 9 O s
Vector 240 Occ=0.000000D+00 E= 2.823043D+00
MO Center= -9.1D-01, -6.4D-01, -4.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.808566 9 O s 214 4.152224 8 C px
274 -3.567150 10 S s 217 3.140351 8 C s
330 -2.865488 14 H s 114 2.684216 4 C dyy
83 2.611541 3 C dxy 161 -2.611692 6 C py
160 2.544815 6 C px 216 2.521508 8 C pz
Vector 241 Occ=0.000000D+00 E= 2.846921D+00
MO Center= -1.5D+00, 1.2D-02, -9.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.307468 9 O s 68 -7.599097 3 C s
228 -5.979687 8 C dxy 214 5.890735 8 C px
83 -5.451510 3 C dxy 184 -4.642107 7 C s
243 4.593351 9 O px 39 -4.451349 2 O s
159 -4.299766 6 C s 97 4.156260 4 C s
Vector 242 Occ=0.000000D+00 E= 2.987532D+00
MO Center= 8.0D-01, 3.8D-01, 5.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.560445 10 S s 14 -1.231782 1 C s
360 -1.211703 17 H s 157 -1.169974 6 C py
156 -1.136943 6 C px 161 1.122488 6 C py
96 1.043358 4 C pz 154 -0.978160 6 C pz
162 -0.956894 6 C pz 185 -0.916412 7 C px
Vector 243 Occ=0.000000D+00 E= 3.009247D+00
MO Center= 8.3D-01, 2.0D-01, 5.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.290001 10 S s 125 1.230359 5 C pz
155 1.082758 6 C s 340 -1.022868 15 H s
126 -0.970293 5 C s 121 -0.827363 5 C pz
170 0.788719 6 C dxy 183 -0.732355 7 C pz
300 -0.707884 11 H s 97 0.676957 4 C s
Vector 244 Occ=0.000000D+00 E= 3.021844D+00
MO Center= -1.6D+00, 2.0D+00, -9.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.763881 3 C s 300 -5.200648 11 H s
217 -5.077791 8 C s 188 -3.248750 7 C s
12 3.125568 1 C py 274 3.081806 10 S s
6 2.894198 1 C s 69 -2.876580 3 C px
97 2.634293 4 C s 10 -2.517645 1 C s
Vector 245 Occ=0.000000D+00 E= 3.040606D+00
MO Center= -4.3D-01, 2.0D-01, -2.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.799649 3 C s 68 1.210617 3 C s
67 1.093201 3 C pz 300 -1.090444 11 H s
217 -0.952957 8 C s 183 -0.920371 7 C pz
160 -0.859486 6 C px 14 -0.845395 1 C s
340 -0.799824 15 H s 73 -0.784578 3 C px
Vector 246 Occ=0.000000D+00 E= 3.062966D+00
MO Center= -4.8D-01, -2.2D-02, -2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.251740 8 C pz 213 -1.205243 8 C s
274 1.207255 10 S s 340 -1.162892 15 H s
330 -1.144511 14 H s 99 1.125188 4 C py
72 -1.117870 3 C s 97 -1.039037 4 C s
70 -0.999650 3 C py 216 -0.964036 8 C pz
Vector 247 Occ=0.000000D+00 E= 3.073973D+00
MO Center= -4.1D-01, 1.6D+00, -1.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 4.615350 14 H s 97 4.311774 4 C s
72 4.031056 3 C s 43 -3.718624 2 O s
70 3.651869 3 C py 99 -3.608130 4 C py
300 -3.398358 11 H s 39 -2.953506 2 O s
69 -2.937784 3 C px 213 2.855850 8 C s
Vector 248 Occ=0.000000D+00 E= 3.159747D+00
MO Center= -1.8D-01, 2.4D-01, -7.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.202427 8 C s 72 4.942715 3 C s
184 4.899491 7 C s 159 4.488631 6 C s
186 2.724955 7 C py 68 2.691043 3 C s
350 2.675829 16 H s 340 -2.517296 15 H s
126 -2.487655 5 C s 188 -2.467511 7 C s
Vector 249 Occ=0.000000D+00 E= 3.178014D+00
MO Center= 8.2D-02, -1.1D-01, 4.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.157787 7 C s 186 5.037588 7 C py
213 -5.012419 8 C s 68 4.351384 3 C s
214 -4.121008 8 C px 155 -3.901158 6 C s
39 3.796548 2 O s 350 3.757453 16 H s
72 2.793149 3 C s 216 -2.737077 8 C pz
Vector 250 Occ=0.000000D+00 E= 3.219489D+00
MO Center= -1.1D+00, 1.0D+00, -6.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.478811 3 C s 97 -5.897280 4 C s
39 4.182958 2 O s 10 4.062725 1 C s
99 4.080179 4 C py 217 -3.760927 8 C s
72 3.462285 3 C s 159 3.183803 6 C s
126 3.087577 5 C s 69 2.847607 3 C px
Vector 251 Occ=0.000000D+00 E= 3.239034D+00
MO Center= -5.6D-01, 7.7D-01, -2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.855828 3 C s 39 4.511377 2 O s
72 4.532392 3 C s 97 -4.158059 4 C s
217 -3.609355 8 C s 43 -3.082106 2 O s
10 2.467765 1 C s 126 2.363184 5 C s
99 2.344499 4 C py 188 -2.197460 7 C s
Vector 252 Occ=0.000000D+00 E= 3.282264D+00
MO Center= -5.6D-01, 6.1D-01, -3.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.121095 2 O s 320 2.707019 13 H s
10 -2.472542 1 C s 184 2.481435 7 C s
72 -1.699955 3 C s 213 -1.392820 8 C s
155 -1.325954 6 C s 14 1.224969 1 C s
186 1.154964 7 C py 6 -1.113221 1 C s
Vector 253 Occ=0.000000D+00 E= 3.288172D+00
MO Center= -8.1D-01, 7.0D-01, -4.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.471335 2 O s 10 -3.949607 1 C s
310 3.397211 12 H s 72 -2.971560 3 C s
320 2.882950 13 H s 242 2.486204 9 O s
246 -1.635238 9 O s 14 1.606366 1 C s
6 -1.573765 1 C s 101 -1.483416 4 C s
Vector 254 Occ=0.000000D+00 E= 3.292935D+00
MO Center= -8.9D-02, 4.4D-01, 1.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -1.990506 9 O s 184 1.827154 7 C s
213 -1.562005 8 C s 217 -1.500261 8 C s
72 1.447341 3 C s 97 -1.358164 4 C s
155 -1.290951 6 C s 126 1.243389 5 C s
214 -0.997765 8 C px 310 -0.945337 12 H s
Vector 255 Occ=0.000000D+00 E= 3.304728D+00
MO Center= -2.0D+00, 1.4D+00, -1.3D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.143985 7 C s 213 -3.614127 8 C s
126 3.106408 5 C s 242 -2.872798 9 O s
155 -2.842544 6 C s 97 -2.738587 4 C s
72 2.459967 3 C s 186 2.100574 7 C py
217 -1.644918 8 C s 214 -1.634755 8 C px
Vector 256 Occ=0.000000D+00 E= 3.311395D+00
MO Center= -1.3D+00, 1.0D+00, -6.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.792691 7 C s 213 -3.633555 8 C s
242 -3.608831 9 O s 126 3.330569 5 C s
155 -3.011962 6 C s 97 -2.695367 4 C s
186 2.270238 7 C py 72 2.236282 3 C s
274 -2.059918 10 S s 214 -1.924935 8 C px
Vector 257 Occ=0.000000D+00 E= 3.368024D+00
MO Center= -1.3D-01, 2.5D-01, -5.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.852423 5 C s 97 -6.762219 4 C s
184 4.575546 7 C s 68 4.304790 3 C s
99 3.755063 4 C py 72 3.156267 3 C s
127 -3.062343 5 C px 330 -2.669855 14 H s
122 -2.601718 5 C s 93 2.372940 4 C s
Vector 258 Occ=0.000000D+00 E= 3.417396D+00
MO Center= -9.3D-01, 4.8D-01, -5.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.227852 9 O s 213 2.746418 8 C s
155 -2.549333 6 C s 310 -2.412421 12 H s
320 -2.423034 13 H s 340 2.152641 15 H s
39 -1.955390 2 O s 6 1.900008 1 C s
14 -1.797253 1 C s 72 1.704553 3 C s
Vector 259 Occ=0.000000D+00 E= 3.447222D+00
MO Center= -5.0D-01, 6.3D-01, -2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.620604 8 C s 126 -2.178206 5 C s
242 1.852369 9 O s 184 -1.711812 7 C s
159 -1.649482 6 C s 155 1.502464 6 C s
274 1.253898 10 S s 186 -1.061950 7 C py
320 -0.923379 13 H s 216 0.913399 8 C pz
Vector 260 Occ=0.000000D+00 E= 3.457920D+00
MO Center= -3.6D-02, 3.1D-01, 1.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.260884 9 O s 155 4.772882 6 C s
184 -3.852548 7 C s 213 3.456495 8 C s
186 -3.056487 7 C py 214 2.105277 8 C px
39 1.951247 2 O s 68 -1.744890 3 C s
157 1.720806 6 C py 97 -1.617870 4 C s
Vector 261 Occ=0.000000D+00 E= 3.473633D+00
MO Center= 3.7D-01, 3.1D-01, 2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.511091 6 C s 217 -4.319656 8 C s
72 3.939545 3 C s 155 -3.927574 6 C s
126 3.862371 5 C s 213 -2.817874 8 C s
74 -2.601306 3 C py 68 2.390162 3 C s
330 -2.272029 14 H s 188 -2.136750 7 C s
Vector 262 Occ=0.000000D+00 E= 3.485317D+00
MO Center= -2.0D-01, 6.5D-01, -9.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.019190 3 C s 217 -6.784375 8 C s
97 -5.683677 4 C s 159 5.471628 6 C s
155 -3.433662 6 C s 188 -3.396656 7 C s
74 -3.287570 3 C py 340 2.426403 15 H s
184 1.929797 7 C s 93 1.829925 4 C s
Vector 263 Occ=0.000000D+00 E= 3.491613D+00
MO Center= 9.2D-03, -1.7D-01, 2.9D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.443461 6 C s 242 2.126470 9 O s
217 1.521253 8 C s 68 -1.480539 3 C s
72 -1.479404 3 C s 185 -0.982430 7 C px
196 -0.983826 7 C dyz 213 -0.968135 8 C s
39 0.862381 2 O s 184 -0.853756 7 C s
Vector 264 Occ=0.000000D+00 E= 3.499319D+00
MO Center= -2.8D-01, 4.9D-02, -1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.144150 6 C s 68 -7.320038 3 C s
242 6.141892 9 O s 97 5.025963 4 C s
184 -3.448618 7 C s 10 -2.633243 1 C s
69 -2.302694 3 C px 98 -2.217956 4 C px
127 2.194318 5 C px 217 2.155815 8 C s
Vector 265 Occ=0.000000D+00 E= 3.519698D+00
MO Center= -3.2D-01, 4.4D-01, -1.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.856680 4 C s 184 -3.498367 7 C s
242 3.392802 9 O s 213 2.634674 8 C s
10 -2.358260 1 C s 246 -1.858217 9 O s
69 -1.584716 3 C px 155 -1.384360 6 C s
171 -1.271163 6 C dxz 143 1.182755 5 C dyy
Vector 266 Occ=0.000000D+00 E= 3.547577D+00
MO Center= 4.6D-02, 7.3D-01, 7.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.143010 4 C s 213 -2.931223 8 C s
159 2.467743 6 C s 350 2.438379 16 H s
39 -2.257951 2 O s 215 -2.190558 8 C py
217 -2.179626 8 C s 127 2.125640 5 C px
99 -2.101756 4 C py 186 1.791257 7 C py
Vector 267 Occ=0.000000D+00 E= 3.552519D+00
MO Center= 3.5D-02, 1.9D-01, 3.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.908629 7 C s 213 -1.907567 8 C s
242 -1.696226 9 O s 214 -1.422306 8 C px
186 0.981249 7 C py 159 0.870263 6 C s
70 -0.825808 3 C py 156 0.821115 6 C px
274 -0.753112 10 S s 69 0.682950 3 C px
Vector 268 Occ=0.000000D+00 E= 3.569090D+00
MO Center= -4.5D-01, 6.9D-01, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.979533 7 C s 97 -5.201091 4 C s
213 -4.347189 8 C s 155 -4.040525 6 C s
242 -4.028435 9 O s 68 3.800042 3 C s
214 -3.251385 8 C px 186 2.882588 7 C py
126 2.189705 5 C s 216 -1.993323 8 C pz
Vector 269 Occ=0.000000D+00 E= 3.571565D+00
MO Center= -2.0D-01, 2.0D-01, -9.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.250823 7 C s 242 -6.091069 9 O s
213 -5.556814 8 C s 97 -5.086612 4 C s
186 5.024642 7 C py 214 -5.035173 8 C px
155 -4.541013 6 C s 216 -3.394158 8 C pz
68 3.178034 3 C s 159 -2.640227 6 C s
Vector 270 Occ=0.000000D+00 E= 3.579210D+00
MO Center= -2.2D-01, 3.2D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.705648 4 C s 71 -0.970652 3 C pz
72 0.886827 3 C s 80 0.879033 3 C dyz
225 -0.870031 8 C dyz 231 0.869372 8 C dyz
98 -0.718271 4 C px 10 -0.643672 1 C s
202 -0.639031 7 C dyz 184 -0.633825 7 C s
Vector 271 Occ=0.000000D+00 E= 3.622080D+00
MO Center= 1.8D-01, -1.3D-03, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.126756 5 C s 97 -4.283156 4 C s
213 -3.435285 8 C s 39 3.416779 2 O s
155 -2.571744 6 C s 70 -2.288065 3 C py
214 -2.294764 8 C px 159 -2.250229 6 C s
242 -1.963924 9 O s 122 -1.874030 5 C s
Vector 272 Occ=0.000000D+00 E= 3.639377D+00
MO Center= -1.5D+00, 1.3D+00, -8.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.979968 8 C s 126 -8.373557 5 C s
39 -8.071052 2 O s 155 6.685564 6 C s
184 -6.513510 7 C s 68 -6.397147 3 C s
97 6.132976 4 C s 242 5.791104 9 O s
99 -4.617773 4 C py 70 4.408474 3 C py
Vector 273 Occ=0.000000D+00 E= 3.684345D+00
MO Center= -1.2D+00, 7.1D-01, -6.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.797910 8 C s 126 -4.867887 5 C s
39 4.421424 2 O s 155 3.924193 6 C s
68 -3.396032 3 C s 184 -3.013784 7 C s
159 2.869145 6 C s 350 -2.825471 16 H s
217 -2.473957 8 C s 97 2.403040 4 C s
Vector 274 Occ=0.000000D+00 E= 3.690704D+00
MO Center= -2.0D+00, 1.5D+00, -1.2D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.091575 8 C s 310 -3.374081 12 H s
9 2.563720 1 C pz 320 2.473118 13 H s
126 -2.333179 5 C s 70 2.241862 3 C py
155 1.940214 6 C s 184 -1.945205 7 C s
28 -1.871116 1 C dyz 13 1.839208 1 C pz
Vector 275 Occ=0.000000D+00 E= 3.699248D+00
MO Center= -1.9D-01, 1.4D-01, -9.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.262189 6 C s 70 -4.712139 3 C py
39 3.936815 2 O s 217 -3.545210 8 C s
74 -3.307495 3 C py 43 3.272525 2 O s
157 2.909214 6 C py 242 -2.586309 9 O s
102 -2.487791 4 C px 99 2.421455 4 C py
Vector 276 Occ=0.000000D+00 E= 3.712257D+00
MO Center= 2.5D-01, 1.7D-01, 1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.104920 5 C s 159 0.925341 6 C s
97 -0.892918 4 C s 115 -0.832574 4 C dyz
232 -0.835840 8 C dzz 229 -0.815845 8 C dxz
39 0.774329 2 O s 310 0.768650 12 H s
129 -0.752665 5 C pz 155 -0.721251 6 C s
Vector 277 Occ=0.000000D+00 E= 3.720298D+00
MO Center= 1.5D-01, 1.7D-01, 1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.131229 8 C dxy 155 -1.088901 6 C s
68 1.019944 3 C s 97 -0.883558 4 C s
138 0.835923 5 C dyz 70 0.831369 3 C py
225 0.814950 8 C dyz 231 -0.789005 8 C dyz
126 0.728165 5 C s 222 -0.719352 8 C dxy
Vector 278 Occ=0.000000D+00 E= 3.740772D+00
MO Center= 5.7D-02, 3.7D-01, 7.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.043277 4 C s 68 14.391286 3 C s
126 10.853546 5 C s 155 -9.498297 6 C s
184 7.541260 7 C s 99 5.618635 4 C py
213 -5.589453 8 C s 69 5.066093 3 C px
214 -4.566922 8 C px 127 -4.179871 5 C px
Vector 279 Occ=0.000000D+00 E= 3.762269D+00
MO Center= 2.2D-01, 1.0D-01, 1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.580676 3 C s 97 -4.604315 4 C s
213 -3.574849 8 C s 126 2.822680 5 C s
155 -2.475770 6 C s 184 2.335110 7 C s
186 1.950039 7 C py 10 1.626219 1 C s
98 1.472228 4 C px 242 -1.449574 9 O s
Vector 280 Occ=0.000000D+00 E= 3.767224D+00
MO Center= -9.9D-02, 3.0D-01, -3.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.059757 6 C s 72 3.960779 3 C s
184 -3.770057 7 C s 217 -2.961354 8 C s
68 2.492233 3 C s 126 -2.247635 5 C s
10 2.157362 1 C s 160 -1.896635 6 C px
188 -1.882435 7 C s 330 -1.773410 14 H s
Vector 281 Occ=0.000000D+00 E= 3.775301D+00
MO Center= -3.9D-02, 4.2D-01, 2.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.059351 6 C s 126 6.826217 5 C s
157 -2.767238 6 C py 72 -2.432197 3 C s
159 -2.400084 6 C s 217 2.260907 8 C s
128 -2.218274 5 C py 74 2.086615 3 C py
127 -2.081584 5 C px 184 2.081746 7 C s
Vector 282 Occ=0.000000D+00 E= 3.783194D+00
MO Center= -3.6D-02, 3.7D-01, 4.4D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -12.259529 6 C s 126 11.719340 5 C s
97 -7.201688 4 C s 184 7.191832 7 C s
68 6.965339 3 C s 213 -5.725296 8 C s
99 4.202258 4 C py 157 -4.216213 6 C py
72 -4.015958 3 C s 186 3.924986 7 C py
Vector 283 Occ=0.000000D+00 E= 3.826144D+00
MO Center= -9.1D-02, 5.5D-01, -1.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.510887 8 C s 68 -5.196729 3 C s
184 -4.869649 7 C s 340 -4.197925 15 H s
330 3.937023 14 H s 217 -3.903504 8 C s
39 -3.551061 2 O s 155 3.088704 6 C s
10 2.874054 1 C s 70 2.827266 3 C py
Vector 284 Occ=0.000000D+00 E= 3.851437D+00
MO Center= -1.2D+00, 9.1D-01, -6.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.764255 2 O s 72 5.583727 3 C s
68 5.098320 3 C s 155 -5.112398 6 C s
184 5.039626 7 C s 213 -5.047542 8 C s
126 4.991301 5 C s 97 -4.418922 4 C s
70 -4.062883 3 C py 242 -3.979456 9 O s
Vector 285 Occ=0.000000D+00 E= 3.861250D+00
MO Center= -2.2D-01, 3.4D-01, -7.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.239040 3 C s 213 -6.243369 8 C s
155 -5.445282 6 C s 126 5.396327 5 C s
184 5.230179 7 C s 97 -4.529640 4 C s
72 3.981582 3 C s 39 3.507546 2 O s
214 -3.066346 8 C px 70 -2.927319 3 C py
Vector 286 Occ=0.000000D+00 E= 3.894172D+00
MO Center= 1.3D-01, -3.1D-01, 3.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.815964 8 C s 126 -5.547947 5 C s
68 -5.279818 3 C s 70 4.890575 3 C py
97 4.839940 4 C s 155 4.672814 6 C s
217 4.049829 8 C s 184 -3.971927 7 C s
274 -3.340658 10 S s 39 -3.267807 2 O s
Vector 287 Occ=0.000000D+00 E= 3.901590D+00
MO Center= 1.3D+00, -2.2D+00, 1.6D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.696473 8 C s 159 6.418922 6 C s
184 4.725089 7 C s 217 -4.742612 8 C s
68 4.326044 3 C s 97 -4.058309 4 C s
155 -3.453512 6 C s 126 3.246846 5 C s
101 -2.858064 4 C s 74 -2.392267 3 C py
Vector 288 Occ=0.000000D+00 E= 3.918289D+00
MO Center= 3.7D-01, -1.6D-01, 4.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.511907 5 C s 267 -2.460702 10 S s
157 -1.754594 6 C py 159 1.737204 6 C s
160 1.740064 6 C px 274 -1.558482 10 S s
161 -1.523487 6 C py 266 -1.369392 10 S s
231 -1.293659 8 C dyz 144 1.126667 5 C dyz
Vector 289 Occ=0.000000D+00 E= 3.927734D+00
MO Center= 3.7D-01, -4.8D-01, 4.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.738347 10 S s 68 3.004675 3 C s
266 2.428836 10 S s 184 1.929373 7 C s
159 -1.849031 6 C s 213 -1.738811 8 C s
14 -1.562292 1 C s 160 -1.492198 6 C px
157 1.456266 6 C py 228 1.385436 8 C dxy
Vector 290 Occ=0.000000D+00 E= 3.954005D+00
MO Center= 5.5D-01, -3.7D-01, 4.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.821860 8 C s 217 3.618330 8 C s
184 -3.467763 7 C s 14 -2.710032 1 C s
155 2.627417 6 C s 122 2.574089 5 C s
143 2.504005 5 C dyy 98 -2.346920 4 C px
274 -2.290314 10 S s 156 -2.269410 6 C px
Vector 291 Occ=0.000000D+00 E= 3.967429D+00
MO Center= -2.6D+00, 1.8D+00, -1.5D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.224856 8 C s 159 -1.014004 6 C s
161 -0.772446 6 C py 199 -0.753473 7 C dxy
274 -0.713384 10 S s 185 -0.687785 7 C px
160 0.658989 6 C px 103 -0.644177 4 C py
305 -0.644450 11 H pz 314 0.595288 12 H py
Vector 292 Occ=0.000000D+00 E= 3.978420D+00
MO Center= -2.1D-01, 3.9D-01, 1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.832715 3 C s 213 -9.012217 8 C s
155 -6.851476 6 C s 184 6.799057 7 C s
97 -6.730271 4 C s 126 6.110564 5 C s
70 -4.644225 3 C py 214 -4.294089 8 C px
242 -3.780123 9 O s 186 3.657129 7 C py
Vector 293 Occ=0.000000D+00 E= 3.990209D+00
MO Center= -4.5D-01, -2.2D-01, -8.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 3.817146 8 C py 126 3.341961 5 C s
10 3.089050 1 C s 184 3.087307 7 C s
70 2.910242 3 C py 155 -2.804862 6 C s
97 -2.158862 4 C s 185 -2.010055 7 C px
14 1.987831 1 C s 274 -1.802219 10 S s
Vector 294 Occ=0.000000D+00 E= 4.027835D+00
MO Center= 8.2D-02, -4.3D-01, 4.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.390086 5 C s 155 -3.593164 6 C s
242 3.087775 9 O s 97 -2.864078 4 C s
127 -2.135281 5 C px 266 2.042828 10 S s
170 1.966558 6 C dxy 172 1.803131 6 C dyy
199 1.776435 7 C dxy 267 1.783740 10 S s
Vector 295 Occ=0.000000D+00 E= 4.087720D+00
MO Center= -2.7D+00, 1.5D+00, -1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.102333 10 S s 217 1.006970 8 C s
160 0.815193 6 C px 323 -0.774770 13 H px
161 -0.679217 6 C py 326 0.652128 13 H px
68 0.635021 3 C s 318 -0.635670 12 H pz
267 -0.606684 10 S s 188 0.602702 7 C s
Vector 296 Occ=0.000000D+00 E= 4.101295D+00
MO Center= -4.6D-01, 7.8D-01, -2.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.274767 3 C s 155 6.243316 6 C s
68 -5.682202 3 C s 213 5.577398 8 C s
184 -4.894331 7 C s 217 -4.885901 8 C s
126 -3.845701 5 C s 97 3.598684 4 C s
101 3.599151 4 C s 188 -3.476097 7 C s
Vector 297 Occ=0.000000D+00 E= 4.121879D+00
MO Center= 6.1D-01, 9.9D-01, 4.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -9.198100 8 C s 68 8.992307 3 C s
155 -8.585625 6 C s 184 7.503621 7 C s
126 6.588858 5 C s 97 -5.879967 4 C s
70 -3.889829 3 C py 72 3.383150 3 C s
215 -3.166775 8 C py 83 -3.011468 3 C dxy
Vector 298 Occ=0.000000D+00 E= 4.125835D+00
MO Center= 3.9D-01, 8.6D-01, 3.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.767900 3 C s 155 -8.629756 6 C s
213 -8.485910 8 C s 184 7.513089 7 C s
126 6.403436 5 C s 97 -5.875398 4 C s
70 -3.460530 3 C py 215 -2.921729 8 C py
83 -2.892651 3 C dxy 99 2.686663 4 C py
Vector 299 Occ=0.000000D+00 E= 4.161780D+00
MO Center= 6.4D-01, -6.5D-01, 3.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.717078 3 C s 213 -4.507149 8 C s
155 -4.402837 6 C s 184 3.725437 7 C s
126 3.282816 5 C s 97 -2.790443 4 C s
70 -1.984129 3 C py 99 1.505094 4 C py
186 1.505569 7 C py 214 -1.502649 8 C px
Vector 300 Occ=0.000000D+00 E= 4.172706D+00
MO Center= 7.5D-01, 2.1D-01, 4.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.983888 6 C px 274 -0.764797 10 S s
267 -0.714948 10 S s 266 -0.628392 10 S s
355 0.626830 16 H pz 217 0.623239 8 C s
335 -0.583698 14 H pz 72 -0.558331 3 C s
338 0.552854 14 H pz 75 0.539084 3 C pz
Vector 301 Occ=0.000000D+00 E= 4.192261D+00
MO Center= -8.3D-01, 1.0D+00, -4.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.369276 3 C s 155 -3.336966 6 C s
97 -2.998077 4 C s 64 -2.617159 3 C s
126 2.371641 5 C s 151 2.249319 6 C s
274 -2.189228 10 S s 72 2.109214 3 C s
180 -2.096185 7 C s 184 1.983257 7 C s
Vector 302 Occ=0.000000D+00 E= 4.225883D+00
MO Center= -4.1D-01, 5.6D-01, -2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.002909 4 C s 184 -8.901589 7 C s
155 6.957348 6 C s 126 -6.085885 5 C s
68 -5.286768 3 C s 213 5.026381 8 C s
114 -4.282246 4 C dyy 330 4.214730 14 H s
93 -3.423245 4 C s 340 -2.989292 15 H s
Vector 303 Occ=0.000000D+00 E= 4.243545D+00
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.928246 4 C s 126 -1.819527 5 C s
68 -1.787040 3 C s 10 -1.586075 1 C s
340 -1.559504 15 H s 184 -1.533018 7 C s
155 1.325999 6 C s 159 1.253507 6 C s
114 -1.207228 4 C dyy 330 1.150101 14 H s
Vector 304 Occ=0.000000D+00 E= 4.261382D+00
MO Center= -3.2D-01, 1.8D-01, -1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.522439 5 C s 97 -6.497919 4 C s
155 -6.028615 6 C s 184 4.797621 7 C s
159 4.358818 6 C s 213 -3.646990 8 C s
68 2.752832 3 C s 217 -2.717395 8 C s
122 -2.669961 5 C s 99 2.155118 4 C py
Vector 305 Occ=0.000000D+00 E= 4.275471D+00
MO Center= -6.6D-01, 5.9D-01, -3.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.947553 5 C s 97 -4.729694 4 C s
155 -3.658216 6 C s 122 -3.393463 5 C s
340 3.382790 15 H s 68 3.279203 3 C s
350 -3.177782 16 H s 201 2.736492 7 C dyy
213 -2.620181 8 C s 140 -2.525745 5 C dxx
Vector 306 Occ=0.000000D+00 E= 4.289535D+00
MO Center= 6.4D-02, -7.6D-02, 1.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.831530 6 C s 217 -4.263125 8 C s
242 -2.981287 9 O s 267 -2.867069 10 S s
184 2.811168 7 C s 266 -2.755763 10 S s
72 2.587933 3 C s 74 -2.474145 3 C py
155 -2.375343 6 C s 68 -2.279929 3 C s
Vector 307 Occ=0.000000D+00 E= 4.305200D+00
MO Center= -1.2D+00, 7.2D-01, -7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.796350 8 C s 159 -4.765250 6 C s
97 4.458216 4 C s 126 -4.272870 5 C s
72 -3.464347 3 C s 350 2.602935 16 H s
330 2.546706 14 H s 114 -2.509189 4 C dyy
188 2.493043 7 C s 122 2.454076 5 C s
Vector 308 Occ=0.000000D+00 E= 4.322559D+00
MO Center= 1.1D+00, -1.8D-01, 9.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.540779 7 C s 97 -4.860690 4 C s
68 3.809632 3 C s 213 -3.365098 8 C s
266 3.103620 10 S s 267 3.062680 10 S s
161 2.514680 6 C py 159 2.497834 6 C s
340 -2.257309 15 H s 128 2.229044 5 C py
Vector 309 Occ=0.000000D+00 E= 4.359342D+00
MO Center= 4.5D-01, -6.6D-02, 3.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.182244 6 C s 126 7.714103 5 C s
184 6.519396 7 C s 97 -5.697637 4 C s
213 -5.284191 8 C s 180 -4.803639 7 C s
93 4.694880 4 C s 122 -4.662573 5 C s
72 4.633862 3 C s 151 4.580449 6 C s
Vector 310 Occ=0.000000D+00 E= 4.395660D+00
MO Center= -2.9D-01, -4.4D-02, -1.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.561475 6 C s 217 4.225078 8 C s
159 -3.911299 6 C s 39 3.753856 2 O s
70 -2.918015 3 C py 213 -2.843175 8 C s
184 -2.529260 7 C s 72 -2.373382 3 C s
185 -2.252562 7 C px 340 -2.253744 15 H s
Vector 311 Occ=0.000000D+00 E= 4.428184D+00
MO Center= -1.8D+00, 1.0D+00, -9.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.405732 1 C s 155 3.939578 6 C s
72 3.458298 3 C s 39 -3.122638 2 O s
43 -3.097784 2 O s 14 2.643584 1 C s
126 -2.450040 5 C s 215 2.378102 8 C py
101 2.095496 4 C s 70 1.901075 3 C py
Vector 312 Occ=0.000000D+00 E= 4.468077D+00
MO Center= 2.3D-01, 1.2D-01, 2.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.347130 4 C s 217 -5.788572 8 C s
68 -5.711961 3 C s 72 5.731448 3 C s
155 -3.407775 6 C s 93 -3.370507 4 C s
201 3.097875 7 C dyy 340 -3.084590 15 H s
188 -3.054632 7 C s 350 -2.893560 16 H s
Vector 313 Occ=0.000000D+00 E= 4.490356D+00
MO Center= 7.9D-01, 1.1D+00, 5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -5.756790 5 C py 98 5.692296 4 C px
184 -5.108227 7 C s 70 4.857424 3 C py
72 -3.827879 3 C s 100 3.641469 4 C pz
157 -3.575777 6 C py 156 -3.536212 6 C px
185 -3.112364 7 C px 99 -2.889317 4 C py
Vector 314 Occ=0.000000D+00 E= 4.553540D+00
MO Center= -6.6D-02, -4.9D-01, -6.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.633391 8 C s 340 -5.071283 15 H s
142 4.477247 5 C dxz 72 4.301563 3 C s
159 -4.204241 6 C s 114 -3.848421 4 C dyy
330 3.847640 14 H s 141 3.375707 5 C dxy
101 3.298651 4 C s 185 3.234076 7 C px
Vector 315 Occ=0.000000D+00 E= 4.586367D+00
MO Center= 3.3D-01, -1.1D-02, 2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 4.438178 14 H s 114 -3.864476 4 C dyy
155 3.826538 6 C s 72 -3.478503 3 C s
170 -3.158374 6 C dxy 340 -3.147387 15 H s
215 3.102909 8 C py 69 2.844863 3 C px
185 -2.822751 7 C px 83 -2.794122 3 C dxy
Vector 316 Occ=0.000000D+00 E= 4.646788D+00
MO Center= -1.4D+00, 1.1D+00, -8.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.288323 8 C s 70 3.818108 3 C py
83 3.823555 3 C dxy 10 3.675606 1 C s
228 3.047754 8 C dxy 215 2.984994 8 C py
230 -2.952317 8 C dyy 72 2.594612 3 C s
170 -2.501599 6 C dxy 198 2.452442 7 C dxx
Vector 317 Occ=0.000000D+00 E= 4.725882D+00
MO Center= -6.9D-01, 1.0D+00, -3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.494423 3 C s 83 -4.873968 3 C dxy
230 4.760250 8 C dyy 93 4.425659 4 C s
122 -4.049806 5 C s 98 3.881386 4 C px
209 3.880985 8 C s 97 -3.791417 4 C s
128 -3.635823 5 C py 64 -3.615776 3 C s
Vector 318 Occ=0.000000D+00 E= 4.879269D+00
MO Center= 4.2D-01, 5.7D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.283635 3 C s 217 -5.920930 8 C s
97 4.732442 4 C s 159 3.513296 6 C s
188 -3.331913 7 C s 184 -3.187611 7 C s
350 2.938374 16 H s 83 2.721059 3 C dxy
160 -2.401994 6 C px 74 -2.375792 3 C py
Vector 319 Occ=0.000000D+00 E= 4.931494D+00
MO Center= 2.8D-01, 6.1D-02, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.513361 15 H s 68 3.589435 3 C s
142 -3.461632 5 C dxz 141 -3.094436 5 C dxy
330 -2.817196 14 H s 114 2.512667 4 C dyy
126 -2.328344 5 C s 43 -2.310163 2 O s
213 2.146333 8 C s 155 -2.121318 6 C s
Vector 320 Occ=0.000000D+00 E= 5.131097D+00
MO Center= 4.1D-01, 2.1D-02, 2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.726406 6 C s 217 -3.498207 8 C s
74 -2.558574 3 C py 161 2.330474 6 C py
103 2.298691 4 C py 68 2.279029 3 C s
201 2.259748 7 C dyy 274 2.208891 10 S s
170 2.082053 6 C dxy 190 -2.003615 7 C py
Vector 321 Occ=0.000000D+00 E= 5.171266D+00
MO Center= -2.6D+00, 1.6D+00, -1.5D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.186266 1 C pz 22 -1.100405 1 C dyz
72 -1.090323 3 C s 310 -0.835995 12 H s
325 0.725684 13 H pz 320 0.689281 13 H s
19 0.637681 1 C dxy 217 0.636180 8 C s
7 -0.624534 1 C px 313 -0.587470 12 H px
Vector 322 Occ=0.000000D+00 E= 5.207554D+00
MO Center= -1.5D+00, 2.0D+00, -9.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.493891 3 C s 38 1.281927 2 O pz
42 -1.030852 2 O pz 217 -1.029527 8 C s
34 -1.001520 2 O pz 188 -0.746438 7 C s
75 -0.728334 3 C pz 36 -0.705502 2 O px
160 -0.689358 6 C px 213 0.681394 8 C s
Vector 323 Occ=0.000000D+00 E= 5.230169D+00
MO Center= -2.4D+00, 2.1D+00, -1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.715641 3 C py 39 -1.612770 2 O s
8 -1.513920 1 C py 213 1.414245 8 C s
300 1.164838 11 H s 68 -1.133416 3 C s
215 1.129286 8 C py 16 1.006764 1 C py
304 -0.888453 11 H py 19 0.829150 1 C dxy
Vector 324 Occ=0.000000D+00 E= 5.234931D+00
MO Center= 3.5D-01, -3.5D-01, 2.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.870220 3 C s 217 -2.580580 8 C s
188 -1.808682 7 C s 182 -1.434917 7 C py
219 -1.439321 8 C py 101 1.390791 4 C s
131 1.292965 5 C px 211 -1.208605 8 C py
94 -1.197698 4 C px 112 1.134170 4 C dxy
Vector 325 Occ=0.000000D+00 E= 5.301951D+00
MO Center= -1.9D-01, 6.1D-01, -6.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.150395 3 C s 217 -2.922159 8 C s
114 2.809905 4 C dyy 142 -2.201049 5 C dxz
340 2.193645 15 H s 330 -2.058490 14 H s
140 -2.021172 5 C dxx 83 1.917491 3 C dxy
188 -1.854885 7 C s 93 1.594532 4 C s
Vector 326 Occ=0.000000D+00 E= 5.307995D+00
MO Center= -1.1D+00, 2.2D-02, -7.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.482363 3 C s 217 -2.148664 8 C s
114 1.985537 4 C dyy 83 1.618236 3 C dxy
142 -1.622721 5 C dxz 340 1.526368 15 H s
330 -1.469291 14 H s 213 1.459987 8 C s
184 -1.395901 7 C s 140 -1.340890 5 C dxx
Vector 327 Occ=0.000000D+00 E= 5.362808D+00
MO Center= 3.4D-01, 1.3D-02, 2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.976848 3 C s 217 -3.311182 8 C s
124 2.602629 5 C py 112 2.053017 4 C dxy
188 -2.001930 7 C s 153 1.875749 6 C py
94 -1.799294 4 C px 97 -1.743646 4 C s
181 1.731868 7 C px 101 1.714138 4 C s
Vector 328 Occ=0.000000D+00 E= 5.627956D+00
MO Center= -1.6D+00, 1.2D-03, -1.0D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.231033 3 C py 72 3.503186 3 C s
215 3.274425 8 C py 217 -3.009940 8 C s
10 2.863293 1 C s 43 -2.280347 2 O s
159 2.085304 6 C s 99 -1.902145 4 C py
228 1.887528 8 C dxy 185 -1.862606 7 C px
Vector 329 Occ=0.000000D+00 E= 5.718430D+00
MO Center= -1.4D+00, 1.4D+00, -8.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.376857 4 C s 215 -3.438858 8 C py
69 -3.253887 3 C px 126 -3.016800 5 C s
184 -2.606412 7 C s 185 2.198972 7 C px
71 -2.145698 3 C pz 155 2.048437 6 C s
213 1.895663 8 C s 98 -1.822434 4 C px
Vector 330 Occ=0.000000D+00 E= 6.086505D+00
MO Center= -1.2D+00, 1.8D+00, -7.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.869960 8 C s 97 3.375525 4 C s
83 2.734249 3 C dxy 70 2.710650 3 C py
184 -2.697571 7 C s 68 -2.520007 3 C s
214 2.300855 8 C px 126 -1.937408 5 C s
159 1.824003 6 C s 86 1.743128 3 C dyz
Vector 331 Occ=0.000000D+00 E= 6.485849D+00
MO Center= -1.6D+00, -4.5D-01, -1.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.649544 4 C s 68 4.517750 3 C s
184 4.282102 7 C s 72 -3.837532 3 C s
155 -3.656059 6 C s 126 3.296819 5 C s
217 3.312027 8 C s 213 -3.285217 8 C s
229 -3.012446 8 C dxz 83 -2.949468 3 C dxy
Vector 332 Occ=0.000000D+00 E= 7.049750D+00
MO Center= -1.9D+00, -5.7D-01, -1.2D+00, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 1.561839 9 O dyz 251 -0.921294 9 O dxy
260 -0.822988 9 O dyz 257 0.476236 9 O dxy
159 0.458938 6 C s 231 0.442288 8 C dyz
10 0.438216 1 C s 217 -0.362336 8 C s
252 -0.349694 9 O dxz 14 0.336223 1 C s
Vector 333 Occ=0.000000D+00 E= 7.121320D+00
MO Center= -1.4D+00, 1.8D+00, -9.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.593024 2 O dyz 57 -1.039663 2 O dyz
48 -0.983894 2 O dxy 72 0.739373 3 C s
54 0.619662 2 O dxy 213 -0.616374 8 C s
28 0.566407 1 C dyz 217 -0.488490 8 C s
70 -0.457436 3 C py 39 0.419296 2 O s
Vector 334 Occ=0.000000D+00 E= 7.192664D+00
MO Center= -1.9D+00, -6.0D-01, -1.2D+00, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.871076 1 C s 230 1.739708 8 C dyy
83 -1.697670 3 C dxy 228 -1.339283 8 C dxy
64 -1.107144 3 C s 97 -1.090733 4 C s
43 -1.058821 2 O s 198 -1.043183 7 C dxx
68 1.027649 3 C s 86 -1.026257 3 C dyz
Vector 335 Occ=0.000000D+00 E= 7.199678D+00
MO Center= -1.4D+00, 1.8D+00, -9.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.966699 2 O dxz 47 -0.813764 2 O dxx
52 0.797618 2 O dzz 55 -0.673478 2 O dxz
86 0.583689 3 C dyz 58 -0.580134 2 O dzz
53 0.570022 2 O dxx 70 -0.421389 3 C py
254 0.420463 9 O dyz 26 -0.379577 1 C dxz
Vector 336 Occ=0.000000D+00 E= 7.285739D+00
MO Center= -1.8D+00, -1.5D-01, -1.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -0.803633 9 O dzz 250 0.777673 9 O dxx
252 -0.694753 9 O dxz 261 0.596102 9 O dzz
256 -0.558555 9 O dxx 51 -0.501265 2 O dyz
258 0.502104 9 O dxz 227 -0.453404 8 C dxx
254 -0.450264 9 O dyz 86 0.411855 3 C dyz
Vector 337 Occ=0.000000D+00 E= 7.319244D+00
MO Center= -1.4D+00, 2.0D+00, -8.6D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.404797 2 O s 97 -2.523498 4 C s
41 -1.749013 2 O py 93 1.600934 4 C s
84 -1.559001 3 C dxz 82 -1.459626 3 C dxx
64 -1.311251 3 C s 114 1.209533 4 C dyy
69 1.190760 3 C px 126 1.184897 5 C s
Vector 338 Occ=0.000000D+00 E= 7.516502D+00
MO Center= -1.9D+00, -3.7D-01, -1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.197644 3 C s 228 2.068177 8 C dxy
215 -1.479912 8 C py 231 1.374556 8 C dyz
10 -1.062851 1 C s 251 -1.026938 9 O dxy
83 0.978251 3 C dxy 257 0.960997 9 O dxy
69 -0.935271 3 C px 244 0.899982 9 O py
Vector 339 Occ=0.000000D+00 E= 7.622224D+00
MO Center= -1.8D+00, 1.7D-01, -1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.698529 9 O s 184 -4.184059 7 C s
68 -3.184129 3 C s 214 3.113984 8 C px
155 2.193119 6 C s 97 2.075812 4 C s
213 2.052074 8 C s 227 -2.037199 8 C dxx
216 2.022649 8 C pz 180 1.957173 7 C s
Vector 340 Occ=0.000000D+00 E= 7.699452D+00
MO Center= -1.5D+00, 1.6D+00, -9.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.123171 9 O s 39 -2.810241 2 O s
85 2.245454 3 C dyy 209 -2.159670 8 C s
68 -2.139169 3 C s 184 -2.100728 7 C s
213 2.101790 8 C s 97 1.989102 4 C s
230 -1.848795 8 C dyy 214 1.677178 8 C px
Vector 341 Occ=0.000000D+00 E= 7.746581D+00
MO Center= -1.5D+00, 1.6D+00, -9.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.001875 9 O s 213 -4.967538 8 C s
68 4.885354 3 C s 184 4.134351 7 C s
39 3.774663 2 O s 70 -3.763943 3 C py
214 -3.442505 8 C px 97 -3.339118 4 C s
64 -2.470709 3 C s 155 -2.429003 6 C s
Vector 342 Occ=0.000000D+00 E= 8.763373D+00
MO Center= 8.2D-01, -1.8D-03, 5.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.039292 6 C s 122 3.964748 5 C s
93 2.948291 4 C s 155 2.872817 6 C s
126 2.839416 5 C s 180 2.820022 7 C s
68 2.424498 3 C s 184 2.002386 7 C s
163 -1.863673 6 C dxx 168 -1.869795 6 C dzz
Vector 343 Occ=0.000000D+00 E= 8.880189D+00
MO Center= 2.1D-01, 4.1D-01, 1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.329751 4 C s 68 4.297435 3 C s
180 -3.388379 7 C s 155 -3.029683 6 C s
64 2.899497 3 C s 72 2.742152 3 C s
151 -2.741080 6 C s 97 2.329647 4 C s
108 -1.872749 4 C dyy 110 -1.865255 4 C dzz
Vector 344 Occ=0.000000D+00 E= 8.924159D+00
MO Center= -3.1D-01, -2.0D-02, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 4.796487 8 C s 68 3.817167 3 C s
213 3.328293 8 C s 64 2.877790 3 C s
122 -2.785559 5 C s 180 2.561564 7 C s
184 2.290614 7 C s 221 -2.170456 8 C dxx
224 -2.163948 8 C dyy 226 -2.166703 8 C dzz
Vector 345 Occ=0.000000D+00 E= 8.972553D+00
MO Center= -2.5D+00, 1.9D+00, -1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.358285 1 C s 6 5.344812 1 C s
27 -3.241457 1 C dyy 18 -3.165974 1 C dxx
21 -3.146004 1 C dyy 23 -3.156765 1 C dzz
29 -3.116616 1 C dzz 24 -3.055123 1 C dxx
43 -2.107900 2 O s 14 1.933325 1 C s
Vector 346 Occ=0.000000D+00 E= 9.076234D+00
MO Center= 1.1D-01, 1.8D-01, 9.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.739633 8 C s 126 5.068073 5 C s
68 -4.551437 3 C s 122 3.312162 5 C s
209 3.084554 8 C s 155 -2.688932 6 C s
10 -2.231629 1 C s 151 -2.154852 6 C s
184 -2.081692 7 C s 227 -2.010830 8 C dxx
Vector 347 Occ=0.000000D+00 E= 9.114522D+00
MO Center= 2.3D-01, 1.0D-01, 1.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.450201 6 C s 97 5.384439 4 C s
184 5.399315 7 C s 68 -4.601253 3 C s
155 -4.183602 6 C s 217 -3.456660 8 C s
180 3.200639 7 C s 93 2.910429 4 C s
151 -2.519186 6 C s 64 -2.383638 3 C s
Vector 348 Occ=0.000000D+00 E= 9.214959D+00
MO Center= 3.4D-01, 2.0D-01, 2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.437402 4 C s 126 7.222566 5 C s
213 -7.092224 8 C s 68 6.874187 3 C s
155 -6.702725 6 C s 184 6.616652 7 C s
159 2.571295 6 C s 122 2.265999 5 C s
93 -2.114919 4 C s 217 -1.977134 8 C s
Vector 349 Occ=0.000000D+00 E= 1.249280D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 5.259624 10 S s 267 4.533135 10 S s
264 -3.194049 10 S s 160 -3.057018 6 C px
274 2.962756 10 S s 161 2.639780 6 C py
287 -2.522026 10 S dxx 290 -2.519695 10 S dyy
292 -2.520181 10 S dzz 217 -2.447413 8 C s
Vector 350 Occ=0.000000D+00 E= 1.750579D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.391177 7 C s 273 -1.282294 10 S pz
270 1.123072 10 S pz 72 1.100509 3 C s
280 0.914985 10 S pz 217 -0.878773 8 C s
157 0.867579 6 C py 156 0.839371 6 C px
185 0.821061 7 C px 128 0.772510 5 C py
Vector 351 Occ=0.000000D+00 E= 1.761071D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.623920 5 C s 274 -1.324276 10 S s
217 1.188860 8 C s 271 1.049762 10 S px
160 1.017266 6 C px 97 -0.966944 4 C s
268 -0.912399 10 S px 272 0.894992 10 S py
72 -0.873555 3 C s 157 -0.864393 6 C py
Vector 352 Occ=0.000000D+00 E= 1.788754D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.531679 7 C s 155 -3.058543 6 C s
126 2.957274 5 C s 159 -2.875710 6 C s
213 -2.385403 8 C s 217 1.950561 8 C s
97 -1.845901 4 C s 156 1.834705 6 C px
157 -1.687980 6 C py 186 1.683715 7 C py
Vector 353 Occ=0.000000D+00 E= 1.799965D+01
MO Center= -1.5D+00, 1.4D+00, -9.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 6.521422 2 O s 39 6.304534 2 O s
238 3.796424 9 O s 242 3.457529 9 O s
50 -2.891106 2 O dyy 47 -2.857078 2 O dxx
52 -2.867580 2 O dzz 53 -2.538930 2 O dxx
58 -2.502014 2 O dzz 56 -2.425958 2 O dyy
Vector 354 Occ=0.000000D+00 E= 1.814267D+01
MO Center= -1.8D+00, 8.3D-03, -1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.657901 9 O s 238 6.327455 9 O s
213 4.875128 8 C s 39 -4.761854 2 O s
68 -4.447608 3 C s 184 -3.888631 7 C s
35 -3.637160 2 O s 214 3.076710 8 C px
97 3.049660 4 C s 72 -3.006952 3 C s
Vector 355 Occ=0.000000D+00 E= 3.489149D+01
MO Center= 4.1D-01, 1.0D-01, 2.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.317353 5 C s 126 3.215784 5 C s
180 3.174393 7 C s 68 3.107243 3 C s
213 3.113993 8 C s 184 2.939263 7 C s
93 2.737542 4 C s 10 2.629246 1 C s
97 2.521360 4 C s 151 2.254939 6 C s
Vector 356 Occ=0.000000D+00 E= 3.550965D+01
MO Center= -2.4D+00, 1.7D+00, -1.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.647325 1 C s 6 4.584900 1 C s
2 -4.365092 1 C s 27 -3.348357 1 C dyy
29 -3.234913 1 C dzz 24 -3.185534 1 C dxx
18 -2.671345 1 C dxx 21 -2.677874 1 C dyy
23 -2.679823 1 C dzz 1 2.444993 1 C s
Vector 357 Occ=0.000000D+00 E= 3.595685D+01
MO Center= 5.6D-01, -2.1D-01, 3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.792394 5 C s 184 -4.716440 7 C s
122 4.040906 5 C s 180 -4.016370 7 C s
118 -3.165723 5 C s 176 3.086082 7 C s
72 2.669800 3 C s 10 -2.514416 1 C s
201 2.420000 7 C dyy 140 -2.366872 5 C dxx
Vector 358 Occ=0.000000D+00 E= 3.601587D+01
MO Center= -2.0D-01, 5.4D-01, -9.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.945691 8 C s 97 -5.087655 4 C s
93 -3.963298 4 C s 209 3.693059 8 C s
184 -3.454316 7 C s 205 -3.255823 8 C s
89 3.112034 4 C s 126 3.055377 5 C s
114 2.596317 4 C dyy 227 -2.557006 8 C dxx
Vector 359 Occ=0.000000D+00 E= 3.625881D+01
MO Center= -1.3D-01, 6.7D-01, -5.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.563209 3 C s 159 -6.044589 6 C s
64 4.212659 3 C s 155 3.884091 6 C s
60 -3.840795 3 C s 97 -3.414331 4 C s
217 3.345480 8 C s 85 -3.316378 3 C dyy
74 3.059208 3 C py 82 -3.038784 3 C dxx
Vector 360 Occ=0.000000D+00 E= 3.632281D+01
MO Center= 5.8D-01, -2.4D-01, 3.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.191348 6 C s 151 4.959612 6 C s
72 -3.659162 3 C s 147 -3.654171 6 C s
217 3.634614 8 C s 159 -2.704242 6 C s
209 -2.660469 8 C s 172 -2.571409 6 C dyy
169 -2.500467 6 C dxx 93 -2.458416 4 C s
Vector 361 Occ=0.000000D+00 E= 3.666564D+01
MO Center= 7.0D-02, 1.7D-01, 5.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.216290 8 C s 97 4.389299 4 C s
184 -4.145984 7 C s 68 -4.085311 3 C s
126 -3.549305 5 C s 155 3.224232 6 C s
159 -3.237781 6 C s 93 2.999100 4 C s
209 2.852239 8 C s 180 -2.712592 7 C s
Vector 362 Occ=0.000000D+00 E= 6.775792D+01
MO Center= -1.8D+00, 1.9D-01, -1.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.578427 9 O s 238 4.224432 9 O s
39 3.659150 2 O s 234 -3.623933 9 O s
35 2.962598 2 O s 31 -2.448112 2 O s
233 2.254914 9 O s 213 2.225878 8 C s
261 -2.214172 9 O dzz 256 -2.202389 9 O dxx
Vector 363 Occ=0.000000D+00 E= 6.852769D+01
MO Center= -1.5D+00, 1.3D+00, -9.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.312013 2 O s 242 -5.622547 9 O s
213 -5.177086 8 C s 68 4.969516 3 C s
35 4.254070 2 O s 184 4.103139 7 C s
31 -3.679267 2 O s 70 -3.503266 3 C py
72 3.368464 3 C s 97 -3.268604 4 C s
Vector 364 Occ=0.000000D+00 E= 1.947623D+02
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 1.950479 10 S s 264 -1.742753 10 S s
262 -1.553833 10 S s 266 1.199227 10 S s
267 1.059159 10 S s 265 0.835858 10 S s
160 -0.741952 6 C px 274 0.728676 10 S s
161 0.640923 6 C py 287 -0.609245 10 S dxx
center of mass
--------------
x = 0.05370962 y = -0.04993561 z = 0.01204358
moments of inertia (a.u.)
------------------
1849.870491975491 898.747858482696 -929.392833564617
898.747858482696 2130.728858177579 508.863885509651
-929.392833564617 508.863885509651 2847.266450856215
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -41.000000 -41.000000 81.000000
1 1 0 0 0.421366 0.238744 0.238744 -0.056122
1 0 1 0 0.636086 0.372867 0.372867 -0.109647
1 0 0 1 0.594422 0.417125 0.417125 -0.239827
2 2 0 0 -65.877931 -454.191175 -454.191175 842.504419
2 1 1 0 1.981579 241.112967 241.112967 -480.244355
2 1 0 1 -6.953398 -254.397996 -254.397996 501.842594
2 0 2 0 -59.748666 -379.935471 -379.935471 700.122275
2 0 1 1 -0.907787 137.517585 137.517585 -275.942957
2 0 0 2 -57.853434 -184.955768 -184.955768 312.058101
Line search:
step= 1.00 grad=-4.2D-06 hess= 1.3D-06 energy= -819.791630 mode=accept
new step= 1.00 predicted energy= -819.791630
--------
Step 10
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.60961001 1.94065361 -1.51072791
2 O 8.0000 -1.36451680 2.15233718 -0.85346722
3 C 6.0000 -0.61673986 1.09283003 -0.35590289
4 C 6.0000 0.49367934 1.47455906 0.37444617
5 C 6.0000 1.38924517 0.54757034 0.92506932
6 C 6.0000 1.13935313 -0.80190186 0.69939917
7 C 6.0000 0.03373020 -1.21233197 -0.03266060
8 C 6.0000 -0.92701177 -0.30631414 -0.59274196
9 O 8.0000 -1.93825217 -0.70720896 -1.25080717
10 S 16.0000 2.34538365 -2.00563203 1.30897593
11 H 1.0000 -2.97903552 2.94510709 -1.73179753
12 H 1.0000 -3.32442280 1.41386383 -0.87986086
13 H 1.0000 -2.49495757 1.37063601 -2.42983797
14 H 1.0000 0.65856442 2.53606577 0.51930947
15 H 1.0000 2.23440104 0.87203334 1.51418419
16 H 1.0000 -0.13721083 -2.26193479 -0.23279837
17 H 1.0000 1.49309916 -2.81509752 1.96318251
Atomic Mass
-----------
C 12.000000
O 15.994910
S 31.972070
H 1.007825
Effective nuclear repulsion energy (a.u.) 566.7681930500
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0561216668 -0.1096467081 -0.2398268843
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 17
No. of electrons : 82
Alpha electrons : 41
Beta electrons : 41
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 368
number of shells: 156
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 17.0 434
S 1.00 88 21.0 590
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 844
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11390E-07
Largest S eigenvalue : 9.16306E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.11D-07 1.84D-06 6.36D-06 9.16D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Time after variat. SCF: 3333.0
Time prior to 1st pass: 3333.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249494
Stack Space remaining (MW): 62.26 62256812
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -819.7916303793 -1.39D+03 5.06D-06 8.28D-08 3360.4
d= 0,ls=0.0,diis 2 -819.7916303417 3.76D-08 3.46D-06 4.54D-07 3387.4
Total DFT energy = -819.791630341710
One electron energy = -2261.737405814476
Coulomb energy = 958.951032678951
Exchange-Corr. energy = -83.773450256165
Nuclear repulsion energy = 566.768193049980
Numeric. integr. density = 81.999931392815
Total iterative time = 54.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-8.871722D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 0.654154 10 S s 262 0.410929 10 S s
Vector 2 Occ=2.000000D+00 E=-1.900397D+01
MO Center= -1.4D+00, 2.2D+00, -8.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552752 2 O s 31 0.463121 2 O s
39 0.044742 2 O s
Vector 3 Occ=2.000000D+00 E=-1.889061D+01
MO Center= -1.9D+00, -7.1D-01, -1.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.552712 9 O s 234 0.463250 9 O s
242 0.047322 9 O s 213 0.026261 8 C s
Vector 4 Occ=2.000000D+00 E=-1.007854D+01
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565260 1 C s 2 0.453123 1 C s
10 0.079628 1 C s 6 0.027185 1 C s
Vector 5 Occ=2.000000D+00 E=-1.006690D+01
MO Center= -6.2D-01, 1.1D+00, -3.6D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564755 3 C s 60 0.452271 3 C s
68 0.063908 3 C s 64 0.031612 3 C s
Vector 6 Occ=2.000000D+00 E=-1.006252D+01
MO Center= -9.3D-01, -3.0D-01, -5.9D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.564761 8 C s 205 0.452484 8 C s
213 0.050492 8 C s 209 0.034543 8 C s
Vector 7 Occ=2.000000D+00 E=-1.005446D+01
MO Center= 1.1D+00, -8.0D-01, 7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565248 6 C s 147 0.452662 6 C s
155 0.051045 6 C s 159 -0.038225 6 C s
151 0.035962 6 C s 217 0.030214 8 C s
Vector 8 Occ=2.000000D+00 E=-1.002064D+01
MO Center= 5.0D-01, 1.5D+00, 3.8D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564106 4 C s 89 0.451868 4 C s
97 0.039810 4 C s 93 0.037439 4 C s
117 0.034443 5 C s 118 0.027686 5 C s
184 0.027033 7 C s
Vector 9 Occ=2.000000D+00 E=-1.001624D+01
MO Center= 1.4D+00, 5.5D-01, 9.2D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564109 5 C s 118 0.451911 5 C s
126 0.045232 5 C s 122 0.037432 5 C s
88 -0.034565 4 C s 89 -0.027582 4 C s
Vector 10 Occ=2.000000D+00 E=-1.000313D+01
MO Center= 3.4D-02, -1.2D+00, -3.3D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565146 7 C s 176 0.452774 7 C s
184 0.040472 7 C s 180 0.036980 7 C s
Vector 11 Occ=2.000000D+00 E=-7.803337D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 0.589677 10 S s 264 0.521145 10 S s
263 -0.320505 10 S s 262 -0.119587 10 S s
266 0.027897 10 S s
Vector 12 Occ=2.000000D+00 E=-5.766981D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.582906 10 S py 273 -0.394502 10 S pz
269 0.311446 10 S py 270 -0.210755 10 S pz
271 0.067219 10 S px 279 0.050967 10 S py
268 0.035860 10 S px 280 -0.034255 10 S pz
Vector 13 Occ=2.000000D+00 E=-5.763401D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.698849 10 S px 268 0.373534 10 S px
272 -0.102570 10 S py 278 0.060383 10 S px
269 -0.054863 10 S py 273 -0.032787 10 S pz
Vector 14 Occ=2.000000D+00 E=-5.757486D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.586178 10 S pz 272 0.386936 10 S py
270 0.313441 10 S pz 269 0.206921 10 S py
271 0.084253 10 S px 280 0.048999 10 S pz
268 0.045067 10 S px 279 0.032509 10 S py
Vector 15 Occ=2.000000D+00 E=-9.047435D-01
MO Center= -1.4D+00, 1.9D+00, -8.6D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.504095 2 O s 39 0.329647 2 O s
31 -0.169236 2 O s 64 0.124573 3 C s
6 0.112291 1 C s 30 -0.109571 2 O s
68 0.095493 3 C s 97 -0.066936 4 C s
37 -0.064851 2 O py 209 0.063753 8 C s
Vector 16 Occ=2.000000D+00 E=-8.091181D-01
MO Center= -1.6D+00, -5.2D-01, -1.0D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.457850 9 O s 242 0.363299 9 O s
209 0.203063 8 C s 213 0.162222 8 C s
234 -0.159150 9 O s 233 -0.103189 9 O s
68 -0.096527 3 C s 205 -0.096434 8 C s
180 0.084516 7 C s 39 -0.082748 2 O s
Vector 17 Occ=2.000000D+00 E=-6.962963D-01
MO Center= 7.3D-01, -1.6D-01, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.280506 6 C s 122 0.226122 5 C s
93 0.198397 4 C s 266 0.189782 10 S s
180 0.165524 7 C s 64 0.133576 3 C s
265 -0.105856 10 S s 242 -0.103522 9 O s
147 -0.101952 6 C s 238 -0.099141 9 O s
Vector 18 Occ=2.000000D+00 E=-6.327566D-01
MO Center= 5.7D-01, -1.1D-01, 3.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.365188 10 S s 93 -0.217742 4 C s
64 -0.208691 3 C s 265 -0.199002 10 S s
267 0.170135 10 S s 151 0.162005 6 C s
6 0.139895 1 C s 68 -0.126611 3 C s
264 -0.122640 10 S s 155 0.088536 6 C s
Vector 19 Occ=2.000000D+00 E=-5.788149D-01
MO Center= -3.5D-01, 4.5D-01, -1.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.337871 10 S s 6 -0.288029 1 C s
265 -0.181314 10 S s 267 0.160009 10 S s
122 -0.156609 5 C s 64 0.135878 3 C s
36 0.113000 2 O px 264 -0.111561 10 S s
2 0.103236 1 C s 10 -0.100853 1 C s
Vector 20 Occ=2.000000D+00 E=-5.654953D-01
MO Center= 2.9D-01, -2.2D-01, 1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.302210 7 C s 122 -0.224409 5 C s
209 0.191557 8 C s 93 -0.176441 4 C s
184 0.165932 7 C s 238 -0.139660 9 O s
242 -0.129927 9 O s 266 -0.128820 10 S s
176 -0.114040 7 C s 97 -0.105824 4 C s
Vector 21 Occ=2.000000D+00 E=-5.185618D-01
MO Center= -5.3D-01, 5.8D-01, -2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.265926 1 C s 266 0.232210 10 S s
64 0.176084 3 C s 151 -0.174434 6 C s
35 -0.172768 2 O s 122 -0.142695 5 C s
39 -0.131434 2 O s 93 0.124829 4 C s
265 -0.122548 10 S s 209 0.112472 8 C s
Vector 22 Occ=2.000000D+00 E=-4.492284D-01
MO Center= 1.0D-02, 3.4D-01, 2.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.223795 4 C s 180 0.196961 7 C s
64 -0.156722 3 C s 209 -0.146157 8 C s
211 -0.129949 8 C py 122 -0.111167 5 C s
66 0.106280 3 C py 97 0.104973 4 C s
330 0.103956 14 H s 124 0.090747 5 C py
Vector 23 Occ=2.000000D+00 E=-4.200685D-01
MO Center= -2.8D-01, 2.9D-01, -1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.221838 6 C s 209 -0.201053 8 C s
266 -0.128706 10 S s 122 -0.125729 5 C s
64 0.120343 3 C s 6 0.116141 1 C s
181 0.113786 7 C px 238 0.106620 9 O s
36 0.103254 2 O px 66 0.099084 3 C py
Vector 24 Occ=2.000000D+00 E=-3.691810D-01
MO Center= -4.0D-01, 8.5D-01, -2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.130984 2 O px 37 -0.126243 2 O py
340 0.126729 15 H s 122 0.107554 5 C s
41 -0.106123 2 O py 184 0.103613 7 C s
65 -0.100079 3 C px 40 0.097111 2 O px
151 -0.097146 6 C s 339 0.096627 15 H s
Vector 25 Occ=2.000000D+00 E=-3.386814D-01
MO Center= -4.9D-01, 6.6D-01, -2.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.123271 2 O py 8 0.118640 1 C py
181 -0.113281 7 C px 211 -0.113082 8 C py
124 -0.110466 5 C py 300 0.108141 11 H s
152 0.106563 6 C px 41 0.103334 2 O py
94 -0.102569 4 C px 159 0.099394 6 C s
Vector 26 Occ=2.000000D+00 E=-3.208364D-01
MO Center= 7.2D-01, -2.9D-01, 5.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 0.207046 10 S py 283 -0.147946 10 S pz
360 -0.142862 17 H s 153 -0.128756 6 C py
95 0.123705 4 C py 279 0.116143 10 S py
213 0.111250 8 C s 330 0.102589 14 H s
359 -0.095258 17 H s 122 -0.094377 5 C s
Vector 27 Occ=2.000000D+00 E=-3.172219D-01
MO Center= -2.1D+00, 1.7D+00, -1.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.223651 1 C pz 38 0.176019 2 O pz
5 0.157748 1 C pz 42 0.152212 2 O pz
320 -0.143509 13 H s 310 0.139659 12 H s
13 0.131170 1 C pz 36 -0.128146 2 O px
34 0.120355 2 O pz 319 -0.111058 13 H s
Vector 28 Occ=2.000000D+00 E=-2.857717D-01
MO Center= -9.4D-01, 8.9D-01, -5.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190709 1 C py 300 0.161681 11 H s
4 0.135692 1 C py 299 0.123576 11 H s
12 0.115273 1 C py 211 0.113689 8 C py
301 0.097385 11 H s 181 0.096242 7 C px
281 -0.093488 10 S px 266 -0.092237 10 S s
Vector 29 Occ=2.000000D+00 E=-2.770941D-01
MO Center= 7.9D-02, 1.9D-01, 5.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.180133 7 C py 95 0.166179 4 C py
64 -0.151009 3 C s 209 0.150659 8 C s
350 -0.138744 16 H s 330 0.134793 14 H s
178 0.126866 7 C py 186 0.122917 7 C py
91 0.117072 4 C py 242 -0.116658 9 O s
Vector 30 Occ=2.000000D+00 E=-2.588216D-01
MO Center= 8.6D-01, -7.0D-02, 5.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.165740 10 S px 266 0.163151 10 S s
267 0.162348 10 S s 283 -0.145663 10 S pz
360 -0.134467 17 H s 94 0.132673 4 C px
125 -0.124784 5 C pz 95 -0.110808 4 C py
124 0.098472 5 C py 90 0.094087 4 C px
Vector 31 Occ=2.000000D+00 E=-2.447882D-01
MO Center= -2.5D-01, -5.1D-01, -1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.187693 9 O s 239 -0.158264 9 O px
238 0.156334 9 O s 210 0.150674 8 C px
182 0.138197 7 C py 123 0.122120 5 C px
241 -0.121525 9 O pz 243 -0.119218 9 O px
281 0.116901 10 S px 235 -0.112843 9 O px
Vector 32 Occ=2.000000D+00 E=-2.301298D-01
MO Center= -4.4D-01, 2.8D-01, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.149140 8 C pz 96 0.119592 4 C pz
9 -0.117706 1 C pz 67 0.116115 3 C pz
65 -0.102126 3 C px 208 0.098379 8 C pz
360 -0.097197 17 H s 38 0.087931 2 O pz
266 0.087692 10 S s 5 -0.085123 1 C pz
Vector 33 Occ=2.000000D+00 E=-2.105342D-01
MO Center= -3.8D-01, 4.7D-01, -2.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.273837 3 C s 217 -0.189907 8 C s
281 0.173825 10 S px 37 -0.155417 2 O py
153 0.144953 6 C py 41 -0.140127 2 O py
8 0.121954 1 C py 124 -0.119890 5 C py
242 0.119158 9 O s 188 -0.118318 7 C s
Vector 34 Occ=2.000000D+00 E=-2.018266D-01
MO Center= 3.9D-01, -7.2D-01, 1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.248713 10 S px 159 -0.161849 6 C s
278 0.138150 10 S px 210 -0.135976 8 C px
282 -0.135020 10 S py 239 0.128970 9 O px
284 0.124773 10 S px 217 0.121077 8 C s
242 -0.117485 9 O s 154 -0.114082 6 C pz
Vector 35 Occ=2.000000D+00 E=-1.899341D-01
MO Center= -9.8D-01, 9.2D-01, -6.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.278307 3 C s 217 0.271141 8 C s
37 0.256985 2 O py 41 0.231615 2 O py
33 0.177587 2 O py 159 -0.156581 6 C s
39 0.154172 2 O s 188 0.152933 7 C s
211 0.132614 8 C py 66 -0.129413 3 C py
Vector 36 Occ=2.000000D+00 E=-1.776512D-01
MO Center= -1.0D+00, 7.6D-01, -6.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.244774 2 O pz 42 0.230134 2 O pz
34 0.168151 2 O pz 241 -0.127710 9 O pz
159 -0.124290 6 C s 245 -0.111953 9 O pz
320 0.109380 13 H s 36 -0.107665 2 O px
217 0.104185 8 C s 281 -0.102616 10 S px
Vector 37 Occ=2.000000D+00 E=-1.631463D-01
MO Center= 1.5D-01, -4.8D-01, 1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 -0.175770 9 O pz 159 0.159794 6 C s
245 -0.160216 9 O pz 212 -0.142953 8 C pz
283 0.137051 10 S pz 125 0.133720 5 C pz
239 0.127612 9 O px 237 -0.120826 9 O pz
154 0.114017 6 C pz 243 0.110742 9 O px
Vector 38 Occ=2.000000D+00 E=-1.215995D-01
MO Center= 1.5D+00, -9.5D-01, 9.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.511296 6 C s 283 0.381254 10 S pz
101 -0.276888 4 C s 132 0.263872 5 C py
282 0.257326 10 S py 286 0.247325 10 S pz
217 -0.231133 8 C s 280 0.188797 10 S pz
102 -0.187810 4 C px 285 0.182000 10 S py
Vector 39 Occ=2.000000D+00 E=-7.628865D-02
MO Center= 4.4D-01, -1.7D-01, 2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.355162 6 C s 217 -0.215181 8 C s
101 -0.207169 4 C s 102 -0.207062 4 C px
132 0.188970 5 C py 283 0.189811 10 S pz
96 0.164111 4 C pz 183 -0.162453 7 C pz
274 0.156555 10 S s 154 -0.152089 6 C pz
Vector 40 Occ=2.000000D+00 E=-6.098890D-02
MO Center= -1.6D+00, -5.3D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.438965 3 C s 217 -0.438366 8 C s
240 -0.363694 9 O py 244 -0.363546 9 O py
159 0.329987 6 C s 188 -0.259135 7 C s
236 -0.254867 9 O py 219 -0.165839 8 C py
215 0.158757 8 C py 248 -0.116382 9 O py
Vector 41 Occ=2.000000D+00 E=-2.071985D-02
MO Center= -4.8D-01, 1.6D-02, -3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 0.250733 10 S s 241 -0.210115 9 O pz
245 -0.203933 9 O pz 160 -0.201411 6 C px
161 0.176837 6 C py 73 -0.173958 3 C px
125 -0.151462 5 C pz 129 -0.151303 5 C pz
187 0.149673 7 C pz 67 0.148386 3 C pz
Vector 42 Occ=0.000000D+00 E= 9.444348D-02
MO Center= 6.0D-01, -4.8D-01, 1.1D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.663443 6 C s 274 5.536586 10 S s
217 -4.971727 8 C s 14 3.873183 1 C s
74 -3.324668 3 C py 161 3.036015 6 C py
160 -2.868553 6 C px 342 -2.597857 15 H s
103 2.580487 4 C py 72 2.246585 3 C s
Vector 43 Occ=0.000000D+00 E= 9.732253D-02
MO Center= -1.8D+00, 1.4D+00, -6.1D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.402075 1 C s 302 -3.015805 11 H s
274 -2.586617 10 S s 72 -2.395791 3 C s
217 1.656067 8 C s 362 1.596010 17 H s
332 -1.357737 14 H s 103 1.307114 4 C py
188 1.231906 7 C s 219 1.031782 8 C py
Vector 44 Occ=0.000000D+00 E= 1.076754D-01
MO Center= 1.5D+00, 1.8D+00, 1.2D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.327173 3 C s 217 -6.426775 8 C s
159 5.842713 6 C s 342 -4.400824 15 H s
332 -3.746731 14 H s 103 3.354193 4 C py
131 3.291608 5 C px 188 -3.120303 7 C s
160 -2.662571 6 C px 74 -2.592209 3 C py
Vector 45 Occ=0.000000D+00 E= 1.230168D-01
MO Center= 2.3D+00, -2.1D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 3.192509 10 S s 342 -2.558500 15 H s
275 -1.699834 10 S px 131 1.655298 5 C px
188 -1.616359 7 C s 276 1.556787 10 S py
217 -1.485151 8 C s 132 1.393321 5 C py
352 1.354968 16 H s 133 1.270863 5 C pz
Vector 46 Occ=0.000000D+00 E= 1.282326D-01
MO Center= -9.6D-01, 1.7D+00, -3.6D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.877110 1 C s 342 -4.444831 15 H s
332 4.175408 14 H s 274 -3.842718 10 S s
302 3.535596 11 H s 159 3.417356 6 C s
73 3.006506 3 C px 16 -2.897183 1 C py
312 -2.891847 12 H s 131 2.520455 5 C px
Vector 47 Occ=0.000000D+00 E= 1.318638D-01
MO Center= 3.1D-01, -1.1D+00, -2.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.332815 6 C s 352 -6.061295 16 H s
190 -5.437937 7 C py 103 4.564248 4 C py
274 4.521724 10 S s 161 4.415474 6 C py
332 -3.931945 14 H s 342 3.672001 15 H s
217 -3.414999 8 C s 131 -3.138537 5 C px
Vector 48 Occ=0.000000D+00 E= 1.377764D-01
MO Center= -1.5D+00, 8.0D-01, 6.9D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.706596 6 C s 274 -4.325109 10 S s
302 -4.075301 11 H s 312 4.065319 12 H s
332 3.461992 14 H s 16 2.564400 1 C py
14 -2.248366 1 C s 160 2.200294 6 C px
103 -2.173494 4 C py 352 -2.179523 16 H s
Vector 49 Occ=0.000000D+00 E= 1.424273D-01
MO Center= -2.2D+00, 9.7D-01, -2.4D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 4.762462 13 H s 159 2.438392 6 C s
312 -2.150360 12 H s 274 -2.047178 10 S s
302 -1.924760 11 H s 14 -1.714903 1 C s
72 1.715602 3 C s 332 1.641067 14 H s
217 -1.431383 8 C s 16 1.282348 1 C py
Vector 50 Occ=0.000000D+00 E= 1.503414D-01
MO Center= 1.5D+00, -6.2D-01, 1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.848724 5 C px 342 -1.418155 15 H s
275 1.197266 10 S px 332 1.169464 14 H s
322 1.108197 13 H s 160 -0.978257 6 C px
72 0.971786 3 C s 103 -0.781031 4 C py
104 0.699495 4 C pz 73 0.653604 3 C px
Vector 51 Occ=0.000000D+00 E= 1.544183D-01
MO Center= 7.8D-01, -1.3D+00, 2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.807705 6 C s 352 -6.420710 16 H s
274 5.259236 10 S s 190 -4.698372 7 C py
161 4.420223 6 C py 132 4.367352 5 C py
101 -4.274147 4 C s 130 4.233329 5 C s
102 -3.695512 4 C px 160 -3.500949 6 C px
Vector 52 Occ=0.000000D+00 E= 1.608898D-01
MO Center= -9.7D-01, 1.3D+00, -4.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.059921 3 C s 217 -4.923573 8 C s
14 -2.817002 1 C s 188 -2.766311 7 C s
101 2.465484 4 C s 332 2.405556 14 H s
73 -2.115344 3 C px 15 -2.044945 1 C px
131 1.920682 5 C px 130 -1.905554 5 C s
Vector 53 Occ=0.000000D+00 E= 1.710037D-01
MO Center= 8.1D-01, -5.4D-01, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.010660 10 S s 161 5.535004 6 C py
160 -5.457894 6 C px 217 -4.418141 8 C s
162 -3.476120 6 C pz 342 -3.311219 15 H s
188 -2.710327 7 C s 133 2.120884 5 C pz
190 -1.996411 7 C py 72 1.928433 3 C s
Vector 54 Occ=0.000000D+00 E= 1.804367D-01
MO Center= 1.9D+00, -1.0D+00, 1.3D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.547106 8 C s 342 6.513461 15 H s
274 -5.131935 10 S s 160 5.019491 6 C px
159 -4.804454 6 C s 188 4.548803 7 C s
72 -4.510667 3 C s 131 -4.074624 5 C px
332 -3.831827 14 H s 132 -3.407044 5 C py
Vector 55 Occ=0.000000D+00 E= 1.903701D-01
MO Center= 5.5D-01, -1.6D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.035266 8 C s 74 7.939874 3 C py
159 -6.511734 6 C s 14 -5.382076 1 C s
103 -5.394871 4 C py 274 -4.600937 10 S s
161 -4.358158 6 C py 160 4.292752 6 C px
131 -3.858978 5 C px 188 3.870894 7 C s
Vector 56 Occ=0.000000D+00 E= 1.916734D-01
MO Center= -1.1D-01, 5.1D-01, 5.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.340112 10 S s 161 6.283134 6 C py
160 -4.774093 6 C px 72 -4.181452 3 C s
159 -3.470261 6 C s 275 -3.236504 10 S px
312 -3.060696 12 H s 101 -2.842228 4 C s
322 2.747355 13 H s 162 -2.182031 6 C pz
Vector 57 Occ=0.000000D+00 E= 2.018039D-01
MO Center= -4.3D-01, 2.0D-01, -3.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 17.595053 10 S s 159 -10.438106 6 C s
161 7.014315 6 C py 160 -5.716945 6 C px
162 -4.244821 6 C pz 275 -4.127530 10 S px
362 -3.969633 17 H s 74 3.603855 3 C py
322 -3.552963 13 H s 312 3.447298 12 H s
Vector 58 Occ=0.000000D+00 E= 2.075757D-01
MO Center= 1.1D+00, -7.1D-01, 9.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 18.255043 10 S s 217 -10.440311 8 C s
160 -8.983760 6 C px 161 7.884312 6 C py
188 -7.028012 7 C s 72 6.131721 3 C s
162 -5.239571 6 C pz 275 -4.972395 10 S px
362 -4.086290 17 H s 74 -3.281820 3 C py
Vector 59 Occ=0.000000D+00 E= 2.128250D-01
MO Center= -7.1D-01, 1.7D-01, -2.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.170236 8 C s 72 -9.294506 3 C s
188 6.621162 7 C s 219 5.599142 8 C py
159 -4.893006 6 C s 74 4.813997 3 C py
274 -3.992351 10 S s 302 -3.978501 11 H s
130 3.449634 5 C s 160 2.940473 6 C px
Vector 60 Occ=0.000000D+00 E= 2.165993D-01
MO Center= 6.3D-01, 1.5D+00, 6.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.314986 6 C s 217 -26.832087 8 C s
72 22.231497 3 C s 74 -13.733631 3 C py
188 -12.318662 7 C s 103 9.452441 4 C py
160 -8.073238 6 C px 219 -6.423024 8 C py
342 -6.412451 15 H s 14 6.207883 1 C s
Vector 61 Occ=0.000000D+00 E= 2.191017D-01
MO Center= -2.8D-01, -2.4D-01, 5.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.129480 8 C s 159 -12.782038 6 C s
72 -10.048772 3 C s 274 -9.486656 10 S s
188 9.199449 7 C s 160 7.346239 6 C px
74 6.851384 3 C py 161 -5.594976 6 C py
14 5.391967 1 C s 219 5.243561 8 C py
Vector 62 Occ=0.000000D+00 E= 2.229872D-01
MO Center= 6.7D-01, 4.3D-02, -3.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.947582 6 C s 217 -13.756875 8 C s
274 12.300667 10 S s 14 12.058451 1 C s
101 -11.891846 4 C s 132 10.303002 5 C py
74 -10.118755 3 C py 102 -9.793738 4 C px
161 8.109444 6 C py 160 -6.726031 6 C px
Vector 63 Occ=0.000000D+00 E= 2.294222D-01
MO Center= -8.9D-01, -1.4D-02, -5.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.712096 1 C s 217 6.445142 8 C s
159 -5.356277 6 C s 72 -5.111257 3 C s
103 -4.312947 4 C py 322 -3.934434 13 H s
246 -3.499232 9 O s 332 3.506912 14 H s
218 -3.341628 8 C px 342 3.211572 15 H s
Vector 64 Occ=0.000000D+00 E= 2.362871D-01
MO Center= 5.9D-02, 3.7D-01, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.595381 6 C s 217 -14.466612 8 C s
74 -7.719953 3 C py 132 5.927066 5 C py
72 5.818470 3 C s 188 -5.810492 7 C s
101 -5.561052 4 C s 131 -4.700595 5 C px
73 -3.841233 3 C px 312 3.748829 12 H s
Vector 65 Occ=0.000000D+00 E= 2.413518D-01
MO Center= -2.9D-01, -6.7D-01, 4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.287480 6 C s 217 -8.808612 8 C s
74 -8.740606 3 C py 190 -8.155355 7 C py
352 -7.971799 16 H s 274 5.653189 10 S s
101 -4.613822 4 C s 132 3.801909 5 C py
161 3.507354 6 C py 189 -3.482228 7 C px
Vector 66 Occ=0.000000D+00 E= 2.479145D-01
MO Center= 4.2D-01, 8.5D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.324593 6 C s 101 -6.450224 4 C s
131 -5.993425 5 C px 103 5.645942 4 C py
14 -5.058741 1 C s 132 4.755473 5 C py
104 -4.650578 4 C pz 217 -4.649105 8 C s
332 -3.865756 14 H s 73 -3.627221 3 C px
Vector 67 Occ=0.000000D+00 E= 2.500754D-01
MO Center= -4.2D-01, 1.2D+00, 2.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.826806 10 S s 14 -12.595230 1 C s
72 9.905540 3 C s 217 -9.344869 8 C s
161 9.242067 6 C py 160 -8.899432 6 C px
73 -8.539622 3 C px 103 6.969445 4 C py
342 6.777265 15 H s 188 -5.863974 7 C s
Vector 68 Occ=0.000000D+00 E= 2.555955D-01
MO Center= 2.3D-01, -1.3D-01, -6.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.288072 6 C s 72 -9.117101 3 C s
101 -8.878798 4 C s 132 8.757305 5 C py
160 7.708775 6 C px 274 -7.584089 10 S s
190 7.351059 7 C py 352 6.555745 16 H s
162 5.701162 6 C pz 161 -5.481388 6 C py
Vector 69 Occ=0.000000D+00 E= 2.613725D-01
MO Center= -8.7D-01, 7.1D-01, -2.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.498828 3 C s 14 -7.851057 1 C s
16 6.355992 1 C py 302 -6.265913 11 H s
103 -5.616076 4 C py 332 5.586263 14 H s
352 -5.384717 16 H s 131 5.143067 5 C px
217 -5.060500 8 C s 101 4.865701 4 C s
Vector 70 Occ=0.000000D+00 E= 2.679387D-01
MO Center= 2.1D-01, 5.2D-01, 1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 49.886763 3 C s 159 -42.603291 6 C s
101 36.341189 4 C s 130 -27.835737 5 C s
132 -27.594655 5 C py 102 25.177265 4 C px
188 -14.610656 7 C s 104 14.310052 4 C pz
131 11.724806 5 C px 160 -11.688883 6 C px
Vector 71 Occ=0.000000D+00 E= 2.722449D-01
MO Center= 2.6D-01, -5.3D-01, 5.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.913555 3 C s 217 -18.671439 8 C s
274 12.685458 10 S s 188 -12.003016 7 C s
101 7.017321 4 C s 130 -6.806061 5 C s
161 6.518285 6 C py 190 -6.452971 7 C py
162 -6.189751 6 C pz 160 -5.801724 6 C px
Vector 72 Occ=0.000000D+00 E= 2.778092D-01
MO Center= -6.5D-01, 1.0D+00, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.422184 6 C s 217 -27.346155 8 C s
132 15.219404 5 C py 72 12.777194 3 C s
101 -11.964644 4 C s 188 -11.669693 7 C s
102 -10.920886 4 C px 274 8.627221 10 S s
73 -8.497754 3 C px 104 -7.762346 4 C pz
Vector 73 Occ=0.000000D+00 E= 2.795215D-01
MO Center= 1.2D-01, -7.0D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.030805 3 C s 217 -8.700604 8 C s
160 -7.252163 6 C px 188 -5.168268 7 C s
274 5.082129 10 S s 190 -4.224971 7 C py
352 -4.089686 16 H s 101 3.345081 4 C s
161 3.237825 6 C py 322 -3.181148 13 H s
Vector 74 Occ=0.000000D+00 E= 2.864653D-01
MO Center= -1.0D-01, 2.5D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.906457 3 C s 217 -12.090857 8 C s
188 -8.342334 7 C s 130 -7.020226 5 C s
75 -6.832830 3 C pz 104 6.494946 4 C pz
274 6.323841 10 S s 219 -5.722296 8 C py
190 4.478570 7 C py 160 -4.189881 6 C px
Vector 75 Occ=0.000000D+00 E= 2.907179D-01
MO Center= -9.5D-01, 8.0D-01, -5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.158234 3 C s 217 -18.089946 8 C s
188 -10.345608 7 C s 130 -8.690346 5 C s
132 -7.794077 5 C py 74 -7.548808 3 C py
101 7.471982 4 C s 159 6.503488 6 C s
219 -6.363944 8 C py 14 4.846407 1 C s
Vector 76 Occ=0.000000D+00 E= 2.981078D-01
MO Center= -9.4D-03, 5.3D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.243958 6 C s 72 16.478043 3 C s
101 11.860244 4 C s 130 -10.111123 5 C s
103 -9.865202 4 C py 219 -7.847154 8 C py
74 7.046092 3 C py 160 -6.833304 6 C px
102 6.646416 4 C px 274 6.056987 10 S s
Vector 77 Occ=0.000000D+00 E= 3.033782D-01
MO Center= -1.0D+00, 3.2D-01, -4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 6.969818 8 C pz 162 6.270620 6 C pz
191 -6.253109 7 C pz 75 -6.083945 3 C pz
104 5.064494 4 C pz 274 -4.949189 10 S s
322 4.954196 13 H s 73 4.574357 3 C px
132 -4.251760 5 C py 190 -3.795792 7 C py
Vector 78 Occ=0.000000D+00 E= 3.147095D-01
MO Center= -8.6D-01, 1.3D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.323454 3 C s 217 -6.055213 8 C s
274 4.579712 10 S s 188 -4.264646 7 C s
220 -4.233033 8 C pz 219 -3.399515 8 C py
130 -3.086105 5 C s 160 -2.696102 6 C px
191 2.608318 7 C pz 101 2.213586 4 C s
Vector 79 Occ=0.000000D+00 E= 3.184932D-01
MO Center= 1.1D-01, -1.9D-01, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 57.020931 3 C s 101 31.166684 4 C s
217 -28.791947 8 C s 130 -23.314723 5 C s
132 -20.849208 5 C py 188 -18.272482 7 C s
274 -17.311072 10 S s 219 -17.122994 8 C py
102 14.683939 4 C px 161 -12.650710 6 C py
Vector 80 Occ=0.000000D+00 E= 3.346734D-01
MO Center= -1.6D-01, 3.6D-01, -3.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 39.724298 6 C s 217 -21.227700 8 C s
274 -15.013642 10 S s 132 13.260620 5 C py
101 -12.142225 4 C s 74 -11.542576 3 C py
102 -11.301782 4 C px 104 -8.775481 4 C pz
160 8.619038 6 C px 188 -7.595612 7 C s
Vector 81 Occ=0.000000D+00 E= 3.433762D-01
MO Center= -8.5D-01, 6.1D-01, -5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 40.391229 8 C s 72 -31.383385 3 C s
159 -28.688808 6 C s 188 20.918539 7 C s
74 19.172808 3 C py 219 9.696702 8 C py
130 9.584509 5 C s 160 7.742402 6 C px
14 -7.090808 1 C s 103 -5.229638 4 C py
Vector 82 Occ=0.000000D+00 E= 3.501944D-01
MO Center= -1.2D+00, 5.7D-01, -5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 35.516482 6 C s 101 -22.761696 4 C s
102 -20.007916 4 C px 132 19.676392 5 C py
130 19.100424 5 C s 72 -17.030370 3 C s
161 13.326768 6 C py 104 -11.619839 4 C pz
218 -11.524926 8 C px 74 -9.276014 3 C py
Vector 83 Occ=0.000000D+00 E= 3.559619D-01
MO Center= -1.5D-01, 9.4D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 50.846220 6 C s 217 -43.707933 8 C s
74 -31.442577 3 C py 274 25.679437 10 S s
102 -23.527679 4 C px 101 -22.822318 4 C s
161 21.073726 6 C py 132 20.734650 5 C py
188 -20.420475 7 C s 103 19.247259 4 C py
Vector 84 Occ=0.000000D+00 E= 3.637779D-01
MO Center= 3.7D-01, 1.3D-01, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 30.236022 10 S s 72 24.710341 3 C s
160 -22.148510 6 C px 217 -17.718132 8 C s
159 -16.667267 6 C s 188 -15.261574 7 C s
162 -14.431613 6 C pz 161 13.787306 6 C py
130 -11.918137 5 C s 73 -10.673833 3 C px
Vector 85 Occ=0.000000D+00 E= 3.860388D-01
MO Center= -5.7D-01, 1.0D+00, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.484958 3 C s 217 -28.756364 8 C s
159 16.692352 6 C s 188 -15.222980 7 C s
73 -11.461815 3 C px 160 -11.080603 6 C px
274 8.297232 10 S s 74 -8.190471 3 C py
161 7.706072 6 C py 162 -7.440524 6 C pz
Vector 86 Occ=0.000000D+00 E= 3.889009D-01
MO Center= 9.4D-01, -1.1D-01, 5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.745785 6 C s 217 -13.783029 8 C s
14 -10.015876 1 C s 103 8.710938 4 C py
72 7.713252 3 C s 102 -6.860935 4 C px
74 -6.037004 3 C py 132 5.973087 5 C py
130 5.491646 5 C s 101 -4.528287 4 C s
Vector 87 Occ=0.000000D+00 E= 4.019927D-01
MO Center= -7.0D-01, 1.9D-01, -4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.713503 1 C s 72 -13.362147 3 C s
159 11.906011 6 C s 73 10.864011 3 C px
274 -9.943583 10 S s 132 9.517149 5 C py
101 -8.807886 4 C s 160 7.899189 6 C px
190 7.547622 7 C py 74 -7.461216 3 C py
Vector 88 Occ=0.000000D+00 E= 4.049539D-01
MO Center= -1.4D-01, 3.8D-01, -2.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.453897 8 C s 274 -23.628977 10 S s
159 -19.564960 6 C s 160 15.152701 6 C px
161 -13.251529 6 C py 188 12.261972 7 C s
72 -11.547566 3 C s 132 -10.953309 5 C py
162 9.334312 6 C pz 102 8.812035 4 C px
Vector 89 Occ=0.000000D+00 E= 4.070348D-01
MO Center= -7.2D-01, 9.7D-01, -4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 10.393885 10 S s 161 7.483647 6 C py
160 -6.844214 6 C px 217 -4.769629 8 C s
101 -4.373074 4 C s 190 -3.982884 7 C py
132 3.129877 5 C py 130 3.094025 5 C s
162 -3.000032 6 C pz 159 2.756888 6 C s
Vector 90 Occ=0.000000D+00 E= 4.158078D-01
MO Center= -9.6D-02, -2.8D-01, -7.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.756873 3 C s 101 16.854124 4 C s
217 -13.394504 8 C s 130 -13.044273 5 C s
14 -12.000731 1 C s 188 -11.483885 7 C s
132 -11.011318 5 C py 219 -9.985896 8 C py
131 9.911013 5 C px 160 -9.387651 6 C px
Vector 91 Occ=0.000000D+00 E= 4.182969D-01
MO Center= 4.6D-03, 8.2D-01, -3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.026185 6 C s 217 -23.560648 8 C s
72 14.307232 3 C s 74 -12.628032 3 C py
132 12.485696 5 C py 188 -11.101294 7 C s
102 -10.212956 4 C px 332 7.426456 14 H s
103 -6.755325 4 C py 104 -6.712218 4 C pz
Vector 92 Occ=0.000000D+00 E= 4.325255D-01
MO Center= 8.7D-01, 6.6D-01, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.472111 3 C s 217 -17.505687 8 C s
188 -10.432224 7 C s 159 8.067862 6 C s
103 7.932167 4 C py 274 7.398088 10 S s
130 -6.800909 5 C s 74 -6.655623 3 C py
73 -6.111283 3 C px 332 -5.494084 14 H s
Vector 93 Occ=0.000000D+00 E= 4.369277D-01
MO Center= 1.2D+00, -4.9D-01, 8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.564179 10 S s 72 10.297630 3 C s
217 -9.457231 8 C s 160 -9.362893 6 C px
161 7.795571 6 C py 73 -6.900302 3 C px
103 5.564633 4 C py 75 -5.236734 3 C pz
188 -5.158402 7 C s 97 4.870759 4 C s
Vector 94 Occ=0.000000D+00 E= 4.402487D-01
MO Center= 9.1D-01, -3.7D-01, 5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.322468 6 C s 72 16.455250 3 C s
101 15.525140 4 C s 102 12.266112 4 C px
132 -11.678979 5 C py 274 -11.141353 10 S s
130 -10.379046 5 C s 161 -8.958038 6 C py
104 7.264646 4 C pz 103 -6.851800 4 C py
Vector 95 Occ=0.000000D+00 E= 4.594586D-01
MO Center= -1.6D+00, -1.3D-01, -1.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.170083 3 C s 217 -19.741687 8 C s
14 14.610649 1 C s 188 -13.775290 7 C s
130 -12.039205 5 C s 101 11.701479 4 C s
160 -10.469639 6 C px 132 -9.514107 5 C py
274 9.252134 10 S s 219 -9.126624 8 C py
Vector 96 Occ=0.000000D+00 E= 4.639410D-01
MO Center= 5.3D-01, -5.4D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.182287 3 C s 101 16.602118 4 C s
130 -14.992317 5 C s 217 -14.494086 8 C s
188 -11.818191 7 C s 132 -10.987518 5 C py
102 10.689930 4 C px 159 -9.854721 6 C s
219 -9.537950 8 C py 104 7.002905 4 C pz
Vector 97 Occ=0.000000D+00 E= 4.648737D-01
MO Center= -1.5D+00, 2.3D-01, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.577159 6 C s 103 5.389288 4 C py
73 -4.804678 3 C px 217 -4.642746 8 C s
220 -4.413359 8 C pz 161 3.934482 6 C py
104 -3.885756 4 C pz 101 -3.833438 4 C s
130 3.775800 5 C s 102 -2.902077 4 C px
Vector 98 Occ=0.000000D+00 E= 4.792419D-01
MO Center= -5.5D-01, -5.2D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.721932 6 C s 217 -20.066645 8 C s
161 13.938921 6 C py 103 13.286954 4 C py
190 -11.437110 7 C py 74 -10.613206 3 C py
274 9.108386 10 S s 352 -8.329555 16 H s
72 8.165897 3 C s 188 -7.212081 7 C s
Vector 99 Occ=0.000000D+00 E= 4.831563D-01
MO Center= -3.8D-01, 3.8D-02, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.331350 3 C s 101 11.273946 4 C s
43 -7.661328 2 O s 190 -5.262323 7 C py
130 -5.123806 5 C s 132 -5.013711 5 C py
102 4.789346 4 C px 10 4.618997 1 C s
352 -4.218045 16 H s 161 -4.043092 6 C py
Vector 100 Occ=0.000000D+00 E= 4.857279D-01
MO Center= -1.8D-01, -4.3D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.665291 3 C s 217 -20.624521 8 C s
159 13.610959 6 C s 188 -11.221111 7 C s
274 -11.016340 10 S s 74 -10.551443 3 C py
101 10.261552 4 C s 130 -6.631137 5 C s
131 6.575807 5 C px 43 -5.154650 2 O s
Vector 101 Occ=0.000000D+00 E= 4.932873D-01
MO Center= -2.0D-02, 2.8D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.856604 8 C s 159 17.155670 6 C s
43 -10.122609 2 O s 188 -9.647759 7 C s
72 8.205096 3 C s 160 -8.218124 6 C px
274 7.977150 10 S s 132 7.034216 5 C py
101 -5.956518 4 C s 219 -5.251714 8 C py
Vector 102 Occ=0.000000D+00 E= 5.158202D-01
MO Center= -1.8D+00, 6.8D-01, -1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.064678 3 C s 217 -32.554853 8 C s
188 -21.097124 7 C s 101 19.749962 4 C s
130 -16.653238 5 C s 219 -14.898686 8 C py
160 -12.748468 6 C px 132 -10.383886 5 C py
102 9.403052 4 C px 131 9.335046 5 C px
Vector 103 Occ=0.000000D+00 E= 5.251482D-01
MO Center= 4.5D-01, 7.6D-02, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.340933 3 C s 217 -7.595377 8 C s
131 4.846021 5 C px 159 4.684075 6 C s
188 -4.584774 7 C s 219 -3.886912 8 C py
160 -3.794442 6 C px 133 3.709648 5 C pz
342 -3.640217 15 H s 220 -3.138707 8 C pz
Vector 104 Occ=0.000000D+00 E= 5.327013D-01
MO Center= 7.7D-01, -7.6D-01, 8.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -23.361298 8 C s 72 23.105211 3 C s
159 14.956149 6 C s 188 -12.479796 7 C s
74 -8.015657 3 C py 219 -6.449368 8 C py
130 -6.362828 5 C s 190 -5.880807 7 C py
101 4.928879 4 C s 352 -4.045979 16 H s
Vector 105 Occ=0.000000D+00 E= 5.454876D-01
MO Center= 5.0D-01, -7.5D-01, 1.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.332441 3 C s 217 -14.017940 8 C s
188 -9.089043 7 C s 219 -7.174536 8 C py
103 -6.428403 4 C py 130 -5.685750 5 C s
101 5.338462 4 C s 274 4.131158 10 S s
160 -4.085885 6 C px 332 3.446933 14 H s
Vector 106 Occ=0.000000D+00 E= 5.518918D-01
MO Center= 1.4D+00, -1.4D+00, 9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.863127 3 C s 217 -18.646515 8 C s
159 15.886327 6 C s 74 -11.552222 3 C py
188 -9.275499 7 C s 274 -7.201403 10 S s
14 5.469991 1 C s 101 5.066447 4 C s
131 4.995986 5 C px 219 -4.468924 8 C py
Vector 107 Occ=0.000000D+00 E= 5.731226D-01
MO Center= -1.7D+00, 1.3D+00, -8.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.647982 5 C s 75 4.292012 3 C pz
159 3.542993 6 C s 220 -3.487752 8 C pz
191 2.390853 7 C pz 74 -2.352338 3 C py
14 2.338735 1 C s 104 -1.907200 4 C pz
15 1.884811 1 C px 72 -1.847915 3 C s
Vector 108 Occ=0.000000D+00 E= 5.781103D-01
MO Center= 7.0D-01, -6.3D-01, 6.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.375691 6 C s 217 -18.527740 8 C s
74 -10.690585 3 C py 72 9.737591 3 C s
188 -8.191260 7 C s 14 5.820157 1 C s
102 -5.456040 4 C px 73 4.881995 3 C px
155 -4.546570 6 C s 132 4.473048 5 C py
Vector 109 Occ=0.000000D+00 E= 5.819205D-01
MO Center= 3.2D-01, -4.2D-01, 2.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.900954 6 C s 217 -11.133521 8 C s
184 -6.706284 7 C s 72 6.222625 3 C s
188 -5.256117 7 C s 126 4.824671 5 C s
74 -4.738809 3 C py 102 -4.758424 4 C px
160 -4.566100 6 C px 132 4.034627 5 C py
Vector 110 Occ=0.000000D+00 E= 5.874756D-01
MO Center= 2.6D-01, -4.7D-01, 1.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.647464 6 C s 217 -12.467886 8 C s
132 11.902536 5 C py 102 -11.338932 4 C px
74 -10.727782 3 C py 101 -9.256372 4 C s
104 -7.355824 4 C pz 130 6.505680 5 C s
184 5.226797 7 C s 14 5.043899 1 C s
Vector 111 Occ=0.000000D+00 E= 6.000689D-01
MO Center= 8.5D-02, 1.1D-01, 5.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -21.208519 6 C s 72 19.419691 3 C s
101 14.296744 4 C s 132 -13.706441 5 C py
102 11.069808 4 C px 160 -10.616182 6 C px
130 -10.347000 5 C s 274 8.711067 10 S s
126 -7.493718 5 C s 104 7.412640 4 C pz
Vector 112 Occ=0.000000D+00 E= 6.010495D-01
MO Center= 1.2D-01, 3.7D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.764923 3 C s 274 11.495190 10 S s
217 -10.475497 8 C s 160 -9.997319 6 C px
188 -7.781441 7 C s 101 7.045717 4 C s
162 -5.949715 6 C pz 130 -5.803573 5 C s
161 5.063827 6 C py 102 4.822829 4 C px
Vector 113 Occ=0.000000D+00 E= 6.165219D-01
MO Center= 3.8D-01, -2.0D-02, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.260542 10 S s 161 9.470325 6 C py
72 -8.489392 3 C s 97 -8.112653 4 C s
160 -8.130934 6 C px 213 -7.295841 8 C s
159 -6.616639 6 C s 43 6.458300 2 O s
14 6.208194 1 C s 68 -4.806700 3 C s
Vector 114 Occ=0.000000D+00 E= 6.461060D-01
MO Center= -1.3D+00, 1.3D+00, -7.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -12.748501 8 C s 72 12.348911 3 C s
188 -7.759326 7 C s 97 6.865790 4 C s
130 -6.295207 5 C s 68 -6.157219 3 C s
219 -5.439959 8 C py 213 -5.324994 8 C s
103 -4.652719 4 C py 126 -4.631939 5 C s
Vector 115 Occ=0.000000D+00 E= 6.618530D-01
MO Center= 8.4D-01, -2.5D-01, 5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 16.084017 10 S s 160 -14.003259 6 C px
161 13.224548 6 C py 217 -11.461385 8 C s
162 -8.152805 6 C pz 73 -7.645652 3 C px
184 -7.312060 7 C s 97 6.836181 4 C s
126 -6.867586 5 C s 72 6.727777 3 C s
Vector 116 Occ=0.000000D+00 E= 6.728365D-01
MO Center= 1.8D-01, 8.8D-01, 2.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.097701 8 C s 72 -3.628355 3 C s
14 -3.025198 1 C s 184 2.874103 7 C s
188 2.395920 7 C s 162 2.193850 6 C pz
219 1.942629 8 C py 274 -1.838127 10 S s
97 1.749906 4 C s 267 -1.707197 10 S s
Vector 117 Occ=0.000000D+00 E= 6.768751D-01
MO Center= -1.9D+00, 1.3D+00, -7.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.289436 6 C s 72 7.473017 3 C s
217 -7.121329 8 C s 74 -5.045585 3 C py
274 -5.009598 10 S s 10 4.535020 1 C s
126 3.261295 5 C s 188 -3.263935 7 C s
11 -2.168271 1 C px 103 2.161227 4 C py
Vector 118 Occ=0.000000D+00 E= 6.846412D-01
MO Center= -1.5D+00, 9.2D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.612695 6 C s 155 5.680294 6 C s
10 4.957352 1 C s 74 -4.458322 3 C py
101 -4.307363 4 C s 72 -3.867340 3 C s
132 3.787053 5 C py 102 -3.689355 4 C px
73 3.511381 3 C px 43 3.356494 2 O s
Vector 119 Occ=0.000000D+00 E= 6.884632D-01
MO Center= 4.0D-01, 3.0D-02, 3.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.550528 6 C s 274 8.020620 10 S s
126 -5.758777 5 C s 72 -5.245507 3 C s
184 -4.689714 7 C s 160 -4.588450 6 C px
161 4.505816 6 C py 132 3.935302 5 C py
101 -3.837674 4 C s 342 -3.272795 15 H s
Vector 120 Occ=0.000000D+00 E= 6.887184D-01
MO Center= -7.9D-02, -1.1D-01, 4.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.846250 6 C s 72 7.213164 3 C s
68 6.275985 3 C s 97 -5.878086 4 C s
126 5.688031 5 C s 217 -4.413178 8 C s
132 -3.525778 5 C py 14 -3.167871 1 C s
101 2.806084 4 C s 267 2.595288 10 S s
Vector 121 Occ=0.000000D+00 E= 7.060028D-01
MO Center= -1.4D+00, 1.2D+00, -1.4D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -24.431138 8 C s 72 23.306312 3 C s
159 14.385303 6 C s 188 -13.290567 7 C s
10 12.070992 1 C s 74 -7.319677 3 C py
219 -7.327376 8 C py 68 -6.969174 3 C s
160 -6.587787 6 C px 130 -5.790210 5 C s
Vector 122 Occ=0.000000D+00 E= 7.092147D-01
MO Center= -2.2D+00, 1.3D+00, -7.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.236242 8 C s 72 17.024029 3 C s
10 9.984017 1 C s 159 9.493381 6 C s
188 -9.502471 7 C s 14 5.803286 1 C s
219 -5.701890 8 C py 74 -5.540799 3 C py
130 -5.343207 5 C s 311 -4.500154 12 H s
Vector 123 Occ=0.000000D+00 E= 7.171909D-01
MO Center= -4.9D-01, 2.8D-01, -2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.580860 3 C s 217 -11.922410 8 C s
130 -7.856982 5 C s 188 -7.510361 7 C s
126 6.896604 5 C s 101 6.497186 4 C s
219 -6.276135 8 C py 97 -6.157413 4 C s
68 -4.771707 3 C s 161 -4.501008 6 C py
Vector 124 Occ=0.000000D+00 E= 7.282374D-01
MO Center= -3.1D-01, -3.3D-01, -3.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.507736 8 C s 72 16.938235 3 C s
159 12.080890 6 C s 188 -8.780384 7 C s
74 -7.293668 3 C py 126 5.418583 5 C s
219 -5.190875 8 C py 10 -4.299396 1 C s
130 -3.719814 5 C s 160 -3.701552 6 C px
Vector 125 Occ=0.000000D+00 E= 7.326373D-01
MO Center= -5.4D-01, 7.4D-01, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.597167 8 C s 184 -3.884735 7 C s
128 3.793795 5 C py 132 -3.645776 5 C py
159 -3.628252 6 C s 131 3.356895 5 C px
72 3.098857 3 C s 12 -3.074860 1 C py
97 -3.075203 4 C s 103 3.088320 4 C py
Vector 126 Occ=0.000000D+00 E= 7.422267D-01
MO Center= 4.9D-01, 2.2D-01, 2.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -4.761227 10 S s 10 4.590991 1 C s
14 4.512606 1 C s 217 3.201733 8 C s
161 -3.029272 6 C py 162 2.411211 6 C pz
160 2.302044 6 C px 133 -1.896472 5 C pz
104 1.749315 4 C pz 188 1.726932 7 C s
Vector 127 Occ=0.000000D+00 E= 7.459154D-01
MO Center= -5.8D-01, 9.8D-01, -4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.268479 6 C s 217 -18.656579 8 C s
161 11.923099 6 C py 102 -11.810928 4 C px
101 -11.111229 4 C s 74 -10.899373 3 C py
103 10.326155 4 C py 274 9.890200 10 S s
132 9.748198 5 C py 14 -9.453768 1 C s
Vector 128 Occ=0.000000D+00 E= 7.509294D-01
MO Center= -6.0D-02, 2.8D-01, -8.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.316962 6 C s 101 -17.122682 4 C s
132 17.059906 5 C py 72 -16.302228 3 C s
102 -16.075504 4 C px 74 -11.827715 3 C py
130 11.733053 5 C s 104 -10.712919 4 C pz
68 -9.741428 3 C s 14 8.797201 1 C s
Vector 129 Occ=0.000000D+00 E= 7.749195D-01
MO Center= -2.9D-01, 1.6D+00, -7.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.426745 8 C s 159 -14.811720 6 C s
14 -14.367866 1 C s 74 14.296246 3 C py
10 -10.761192 1 C s 103 -10.456008 4 C py
72 -8.066365 3 C s 188 7.932583 7 C s
160 7.121217 6 C px 68 6.674136 3 C s
Vector 130 Occ=0.000000D+00 E= 7.769498D-01
MO Center= -3.7D-02, -9.1D-02, -8.2D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.139276 3 C s 217 -14.098150 8 C s
188 -8.114530 7 C s 160 -7.274864 6 C px
14 -7.021564 1 C s 274 6.023836 10 S s
159 5.848021 6 C s 73 -5.277098 3 C px
126 -5.120594 5 C s 162 -4.942204 6 C pz
Vector 131 Occ=0.000000D+00 E= 7.875202D-01
MO Center= -3.4D-01, 2.7D-01, -2.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.200670 5 C s 155 -8.624442 6 C s
217 -8.178357 8 C s 274 7.521798 10 S s
72 6.734346 3 C s 160 -6.673386 6 C px
188 -5.294271 7 C s 103 5.184500 4 C py
161 4.284082 6 C py 162 -4.017196 6 C pz
Vector 132 Occ=0.000000D+00 E= 8.016276D-01
MO Center= 6.7D-01, -7.6D-02, 5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.670711 3 C s 217 -20.152284 8 C s
188 -12.723369 7 C s 131 11.465957 5 C px
219 -9.812222 8 C py 160 -8.267587 6 C px
159 7.966130 6 C s 133 7.383751 5 C pz
342 -6.775796 15 H s 190 6.511930 7 C py
Vector 133 Occ=0.000000D+00 E= 8.052256D-01
MO Center= -6.8D-01, 1.9D-01, -4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.345653 8 C s 159 -19.136259 6 C s
72 -13.759904 3 C s 213 12.264369 8 C s
74 12.042188 3 C py 188 12.009119 7 C s
14 -11.284643 1 C s 10 -9.320798 1 C s
184 -8.961304 7 C s 274 -8.266292 10 S s
Vector 134 Occ=0.000000D+00 E= 8.107368D-01
MO Center= 4.7D-01, 9.9D-02, 2.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 12.938622 10 S s 161 11.655739 6 C py
213 8.852320 8 C s 160 -8.741699 6 C px
97 8.263258 4 C s 155 -6.769286 6 C s
68 -6.551556 3 C s 103 6.165805 4 C py
73 -5.663107 3 C px 14 -5.407740 1 C s
Vector 135 Occ=0.000000D+00 E= 8.208240D-01
MO Center= -5.3D-02, 2.8D-01, 2.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.697073 4 C s 68 -7.440492 3 C s
155 -6.389981 6 C s 213 6.076945 8 C s
274 4.574726 10 S s 73 -3.854482 3 C px
190 3.851774 7 C py 128 -3.784100 5 C py
72 -3.655144 3 C s 101 -3.513422 4 C s
Vector 136 Occ=0.000000D+00 E= 8.237402D-01
MO Center= 1.5D-01, 6.1D-02, -3.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.660815 4 C s 68 -6.265802 3 C s
126 6.231529 5 C s 190 5.234030 7 C py
213 4.026820 8 C s 267 -3.665680 10 S s
157 -3.401061 6 C py 217 3.185109 8 C s
155 -3.103198 6 C s 161 -2.915807 6 C py
Vector 137 Occ=0.000000D+00 E= 8.376296D-01
MO Center= 1.5D-01, -7.7D-02, 7.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.322411 8 C s 274 9.368279 10 S s
161 8.261329 6 C py 72 -7.638991 3 C s
101 -7.565105 4 C s 126 -7.099101 5 C s
160 -5.114752 6 C px 159 5.044551 6 C s
130 4.987489 5 C s 102 -4.022014 4 C px
Vector 138 Occ=0.000000D+00 E= 8.399959D-01
MO Center= 6.9D-01, -6.5D-02, 4.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 10.053980 10 S s 161 8.565883 6 C py
213 7.104367 8 C s 159 7.015915 6 C s
217 -6.951875 8 C s 101 -5.378390 4 C s
160 -5.178998 6 C px 162 -4.940006 6 C pz
103 3.824573 4 C py 190 -3.665922 7 C py
Vector 139 Occ=0.000000D+00 E= 8.518530D-01
MO Center= 1.9D-01, 2.8D-01, 3.7D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.638348 3 C s 217 -24.995683 8 C s
188 -14.051216 7 C s 159 13.866596 6 C s
274 12.169155 10 S s 160 -11.959589 6 C px
68 11.600151 3 C s 74 -10.722018 3 C py
155 8.783397 6 C s 161 8.752889 6 C py
Vector 140 Occ=0.000000D+00 E= 8.697527D-01
MO Center= 1.2D+00, -1.2D+00, 6.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.159804 3 C s 184 10.925296 7 C s
217 -10.338704 8 C s 155 -9.212632 6 C s
159 8.390752 6 C s 274 -7.613014 10 S s
213 -6.436029 8 C s 126 5.813434 5 C s
74 -5.419316 3 C py 188 -4.659204 7 C s
Vector 141 Occ=0.000000D+00 E= 8.733136D-01
MO Center= 2.2D-01, -6.1D-01, 2.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.701428 6 C s 213 5.524783 8 C s
101 -5.065109 4 C s 217 -4.997810 8 C s
102 -4.772997 4 C px 10 -4.648203 1 C s
97 -4.488272 4 C s 267 -4.307593 10 S s
74 -4.107874 3 C py 132 3.954990 5 C py
Vector 142 Occ=0.000000D+00 E= 8.871665D-01
MO Center= -7.1D-02, 5.2D-01, -1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.236301 6 C s 217 -4.257581 8 C s
74 -4.040264 3 C py 10 -3.401253 1 C s
103 2.686728 4 C py 43 2.379819 2 O s
102 -2.229828 4 C px 97 1.878388 4 C s
161 1.678572 6 C py 101 -1.611794 4 C s
Vector 143 Occ=0.000000D+00 E= 9.069922D-01
MO Center= -1.3D+00, 1.5D+00, -7.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -18.380383 6 C s 10 18.021671 1 C s
43 -10.859042 2 O s 102 10.091665 4 C px
74 9.293585 3 C py 132 -8.587316 5 C py
101 8.476565 4 C s 130 -6.705732 5 C s
72 6.662771 3 C s 104 6.626713 4 C pz
Vector 144 Occ=0.000000D+00 E= 9.093382D-01
MO Center= 1.6D-01, 4.2D-01, 1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.871793 3 C s 155 -9.051791 6 C s
102 4.519392 4 C px 97 -4.414221 4 C s
132 -4.287267 5 C py 159 -4.268779 6 C s
215 -4.066889 8 C py 128 -3.767539 5 C py
131 -3.568900 5 C px 98 3.465012 4 C px
Vector 145 Occ=0.000000D+00 E= 9.384448D-01
MO Center= 6.3D-01, -4.3D-01, 5.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.606962 3 C s 213 -6.619138 8 C s
68 6.310261 3 C s 10 5.855636 1 C s
217 -5.306892 8 C s 43 -5.018102 2 O s
98 4.667515 4 C px 128 -4.069983 5 C py
70 3.400578 3 C py 215 3.376274 8 C py
Vector 146 Occ=0.000000D+00 E= 9.422965D-01
MO Center= 4.0D-01, -2.1D-01, 4.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.645492 6 C s 217 -7.383003 8 C s
68 5.207492 3 C s 213 -4.475872 8 C s
98 4.288400 4 C px 10 4.212951 1 C s
72 4.012557 3 C s 126 -3.857138 5 C s
184 3.639833 7 C s 188 -3.271690 7 C s
Vector 147 Occ=0.000000D+00 E= 9.527886D-01
MO Center= 4.9D-01, 8.8D-02, 4.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.838955 8 C s 126 -9.647485 5 C s
184 -9.210166 7 C s 97 8.751997 4 C s
72 -6.340053 3 C s 155 6.232301 6 C s
68 -5.171203 3 C s 10 4.721125 1 C s
217 4.564106 8 C s 130 4.030840 5 C s
Vector 148 Occ=0.000000D+00 E= 9.738236D-01
MO Center= 5.4D-01, -1.2D+00, 8.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.131692 6 C s 217 -14.052780 8 C s
72 9.812102 3 C s 188 -6.582438 7 C s
74 -5.773825 3 C py 68 5.315188 3 C s
43 -4.719879 2 O s 155 -4.664469 6 C s
10 4.402068 1 C s 185 3.328436 7 C px
Vector 149 Occ=0.000000D+00 E= 9.859052D-01
MO Center= 2.5D-01, -4.9D-01, 3.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.129226 8 C s 159 -4.110366 6 C s
213 4.044183 8 C s 72 -3.937990 3 C s
188 3.374493 7 C s 246 -3.245701 9 O s
155 2.969598 6 C s 184 -2.982318 7 C s
74 2.285065 3 C py 216 -2.245482 8 C pz
Vector 150 Occ=0.000000D+00 E= 9.941925D-01
MO Center= -2.5D-01, -7.8D-02, -9.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.456464 3 C s 213 6.865208 8 C s
184 -5.536976 7 C s 217 -3.943076 8 C s
215 -3.659779 8 C py 68 3.282841 3 C s
159 3.238101 6 C s 155 3.157284 6 C s
214 2.803626 8 C px 10 2.605781 1 C s
Vector 151 Occ=0.000000D+00 E= 1.007650D+00
MO Center= -1.9D+00, 1.2D+00, -1.1D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.475934 3 C s 217 -3.658241 8 C s
213 3.598570 8 C s 10 3.574641 1 C s
101 3.559478 4 C s 68 2.972663 3 C s
43 -2.603692 2 O s 188 -2.272710 7 C s
274 -2.259346 10 S s 130 -2.077943 5 C s
Vector 152 Occ=0.000000D+00 E= 1.021869D+00
MO Center= -1.2D-01, 1.5D-01, -1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.212445 3 C s 68 13.685269 3 C s
159 13.328257 6 C s 217 -12.063746 8 C s
97 -7.854232 4 C s 43 -6.664054 2 O s
10 6.370139 1 C s 213 6.259212 8 C s
188 -6.149651 7 C s 74 -5.368792 3 C py
Vector 153 Occ=0.000000D+00 E= 1.029321D+00
MO Center= -1.8D-01, 1.9D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.631154 3 C s 217 -9.335004 8 C s
10 7.687824 1 C s 101 6.669873 4 C s
188 -6.004088 7 C s 43 -5.430852 2 O s
184 -5.383364 7 C s 130 -4.333957 5 C s
160 -3.917052 6 C px 132 -3.847427 5 C py
Vector 154 Occ=0.000000D+00 E= 1.045331D+00
MO Center= 1.9D-02, 3.5D-01, 3.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -7.993465 3 C py 68 -7.849569 3 C s
97 7.835698 4 C s 43 7.412128 2 O s
155 6.189176 6 C s 213 -6.035177 8 C s
159 -5.887903 6 C s 184 -4.163057 7 C s
98 -4.091592 4 C px 161 -3.962668 6 C py
Vector 155 Occ=0.000000D+00 E= 1.068880D+00
MO Center= 5.7D-01, -1.9D-01, 4.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.574932 3 C s 184 -15.537235 7 C s
217 -14.265989 8 C s 126 11.602296 5 C s
159 10.409430 6 C s 156 -8.503232 6 C px
188 -8.286078 7 C s 157 -7.458696 6 C py
68 7.141150 3 C s 128 -6.308613 5 C py
Vector 156 Occ=0.000000D+00 E= 1.085488D+00
MO Center= -1.4D-01, 4.3D-01, -2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.337564 3 C s 217 -12.631867 8 C s
70 -9.012454 3 C py 97 8.674331 4 C s
188 -8.434688 7 C s 215 -7.937854 8 C py
101 7.736765 4 C s 130 -7.394567 5 C s
213 -7.188319 8 C s 69 -6.162527 3 C px
Vector 157 Occ=0.000000D+00 E= 1.089717D+00
MO Center= -3.3D-01, 3.2D-01, -2.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.166056 3 C s 217 -15.930113 8 C s
101 12.358286 4 C s 130 -11.328523 5 C s
188 -11.384693 7 C s 97 9.514635 4 C s
126 -9.278245 5 C s 132 -8.164024 5 C py
69 -8.001988 3 C px 43 -7.828310 2 O s
Vector 158 Occ=0.000000D+00 E= 1.106465D+00
MO Center= 1.4D-01, -4.4D-02, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.564445 4 C s 215 -6.160752 8 C py
186 5.818515 7 C py 214 -4.864395 8 C px
246 -4.852999 9 O s 10 -4.186582 1 C s
99 -4.027664 4 C py 127 3.841522 5 C px
126 -3.759501 5 C s 98 -3.533779 4 C px
Vector 159 Occ=0.000000D+00 E= 1.140209D+00
MO Center= -7.4D-01, 1.9D-01, -3.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 9.921025 8 C py 213 9.663839 8 C s
70 9.518592 3 C py 97 -7.060723 4 C s
185 -5.934180 7 C px 10 5.182077 1 C s
43 -5.106194 2 O s 157 -4.862173 6 C py
69 4.507178 3 C px 68 -3.908546 3 C s
Vector 160 Occ=0.000000D+00 E= 1.152888D+00
MO Center= -8.6D-01, 7.4D-01, -5.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.913355 3 C s 217 -4.122698 8 C s
214 3.269540 8 C px 246 2.566250 9 O s
188 -2.285977 7 C s 71 -2.126323 3 C pz
68 -2.073534 3 C s 97 1.951926 4 C s
69 -1.816941 3 C px 98 -1.765968 4 C px
Vector 161 Occ=0.000000D+00 E= 1.163680D+00
MO Center= 3.5D-01, 4.4D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.108290 5 C s 274 5.028831 10 S s
217 -4.130986 8 C s 184 -3.757245 7 C s
160 -3.555019 6 C px 97 -3.084763 4 C s
161 3.016863 6 C py 155 -2.712917 6 C s
157 -2.723398 6 C py 99 2.457632 4 C py
Vector 162 Occ=0.000000D+00 E= 1.171857D+00
MO Center= -1.2D+00, 8.4D-01, -6.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.332258 7 C s 214 -7.830011 8 C px
68 7.494991 3 C s 97 -6.944366 4 C s
217 5.742195 8 C s 72 -5.654752 3 C s
246 -5.455464 9 O s 216 -5.351893 8 C pz
70 -5.176535 3 C py 213 -4.962226 8 C s
Vector 163 Occ=0.000000D+00 E= 1.182348D+00
MO Center= -4.3D-01, 1.2D+00, -1.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.617657 5 C s 97 -4.041962 4 C s
99 4.046768 4 C py 184 -3.837971 7 C s
274 3.526751 10 S s 217 -2.842028 8 C s
161 2.448212 6 C py 159 2.427740 6 C s
160 -2.214476 6 C px 10 -2.175455 1 C s
Vector 164 Occ=0.000000D+00 E= 1.190388D+00
MO Center= -4.9D-01, 7.5D-01, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.892892 3 C s 97 -10.483933 4 C s
155 -8.890034 6 C s 126 6.566019 5 C s
99 6.261317 4 C py 213 -6.221033 8 C s
274 4.718785 10 S s 184 4.267036 7 C s
70 -4.198217 3 C py 161 4.020831 6 C py
Vector 165 Occ=0.000000D+00 E= 1.221617D+00
MO Center= -7.6D-01, 6.0D-01, -4.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.693276 3 C s 43 -2.755737 2 O s
97 -2.420657 4 C s 10 2.271711 1 C s
159 -2.114027 6 C s 217 1.905549 8 C s
213 -1.646560 8 C s 126 1.570021 5 C s
74 1.533785 3 C py 216 -1.422002 8 C pz
Vector 166 Occ=0.000000D+00 E= 1.236015D+00
MO Center= -1.4D+00, 1.4D+00, -7.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.335663 8 C s 68 6.597612 3 C s
159 -5.751783 6 C s 43 -5.232275 2 O s
74 5.186620 3 C py 188 4.757337 7 C s
72 -4.594534 3 C s 126 -4.301793 5 C s
160 3.874282 6 C px 157 3.653888 6 C py
Vector 167 Occ=0.000000D+00 E= 1.241391D+00
MO Center= -1.1D+00, 9.1D-01, -6.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.405581 8 C s 159 -3.252123 6 C s
68 3.145947 3 C s 184 2.782255 7 C s
72 -2.501497 3 C s 188 2.484590 7 C s
160 2.366454 6 C px 274 -2.314609 10 S s
126 2.204334 5 C s 161 -1.944724 6 C py
Vector 168 Occ=0.000000D+00 E= 1.259876D+00
MO Center= -2.1D-01, 7.6D-01, -6.5D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.745563 3 C s 97 -16.618747 4 C s
213 -14.988235 8 C s 155 -14.737710 6 C s
184 13.709124 7 C s 126 11.421725 5 C s
127 -7.249839 5 C px 156 6.941122 6 C px
186 6.151174 7 C py 99 5.930034 4 C py
Vector 169 Occ=0.000000D+00 E= 1.267506D+00
MO Center= -8.9D-01, 1.0D+00, -5.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.858818 5 C s 159 -11.618335 6 C s
184 11.437052 7 C s 155 -10.115859 6 C s
68 9.844826 3 C s 97 -9.102008 4 C s
217 8.585415 8 C s 157 -6.834726 6 C py
186 6.695165 7 C py 102 5.766417 4 C px
Vector 170 Occ=0.000000D+00 E= 1.282044D+00
MO Center= -1.9D+00, 9.6D-01, -1.1D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -7.360886 8 C s 184 7.182834 7 C s
72 6.313777 3 C s 246 3.335754 9 O s
155 -3.145835 6 C s 274 -3.030842 10 S s
186 2.979215 7 C py 161 -2.962865 6 C py
69 -2.831321 3 C px 126 2.841281 5 C s
Vector 171 Occ=0.000000D+00 E= 1.304355D+00
MO Center= -4.7D-01, -9.1D-02, -2.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 20.939831 7 C s 126 18.162901 5 C s
155 -15.946767 6 C s 97 -14.160344 4 C s
68 9.226094 3 C s 213 -9.154992 8 C s
186 7.751150 7 C py 99 7.138660 4 C py
214 -6.822133 8 C px 39 6.749320 2 O s
Vector 172 Occ=0.000000D+00 E= 1.308007D+00
MO Center= -6.6D-01, 2.2D-01, -2.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 32.403178 8 C s 155 28.154183 6 C s
97 26.069735 4 C s 126 -26.152716 5 C s
184 -24.996263 7 C s 68 -24.623800 3 C s
186 -12.231069 7 C py 70 11.408950 3 C py
99 -11.108407 4 C py 214 10.573396 8 C px
Vector 173 Occ=0.000000D+00 E= 1.321344D+00
MO Center= -5.1D-01, 4.4D-01, -4.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.265335 8 C s 126 5.805923 5 C s
68 3.275512 3 C s 214 -2.781561 8 C px
155 -2.583504 6 C s 128 -2.492969 5 C py
246 -2.424249 9 O s 157 -2.391297 6 C py
187 -2.023584 7 C pz 10 2.011180 1 C s
Vector 174 Occ=0.000000D+00 E= 1.331798D+00
MO Center= -5.5D-03, 1.3D-01, 2.1D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.780637 4 C s 184 -16.232823 7 C s
155 10.022732 6 C s 213 7.002456 8 C s
99 -6.121714 4 C py 156 -5.454221 6 C px
68 -5.412934 3 C s 186 -5.012791 7 C py
159 4.376490 6 C s 126 -4.245585 5 C s
Vector 175 Occ=0.000000D+00 E= 1.354215D+00
MO Center= -1.0D+00, 2.4D-01, -5.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -16.676196 5 C s 72 15.303239 3 C s
217 -12.753521 8 C s 213 10.960693 8 C s
155 10.734275 6 C s 97 8.299936 4 C s
188 -8.216338 7 C s 99 -6.102160 4 C py
127 6.058298 5 C px 68 -5.897834 3 C s
Vector 176 Occ=0.000000D+00 E= 1.369100D+00
MO Center= -6.7D-01, 5.0D-01, -4.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.774397 6 C s 184 -2.467787 7 C s
213 2.468533 8 C s 155 1.743820 6 C s
10 -1.722402 1 C s 98 1.638314 4 C px
101 -1.637892 4 C s 68 -1.595801 3 C s
156 -1.591066 6 C px 102 -1.451821 4 C px
Vector 177 Occ=0.000000D+00 E= 1.373247D+00
MO Center= -1.3D+00, 2.4D-01, -9.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.717078 5 C s 217 4.769292 8 C s
72 -4.612545 3 C s 213 -4.547673 8 C s
159 -4.294334 6 C s 155 -4.122359 6 C s
218 2.616859 8 C px 98 -2.601058 4 C px
188 2.457410 7 C s 127 -2.366248 5 C px
Vector 178 Occ=0.000000D+00 E= 1.379461D+00
MO Center= -1.9D-01, -2.3D-03, -1.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.983188 4 C s 126 -9.747806 5 C s
184 -7.652161 7 C s 213 7.575487 8 C s
10 -5.101502 1 C s 155 -4.996130 6 C s
214 4.688237 8 C px 99 -4.004637 4 C py
242 3.950427 9 O s 127 3.381548 5 C px
Vector 179 Occ=0.000000D+00 E= 1.381947D+00
MO Center= -3.7D-01, 3.2D-02, -2.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.914351 6 C s 97 -7.968717 4 C s
185 -6.902437 7 C px 184 6.506137 7 C s
10 -5.560971 1 C s 215 5.503837 8 C py
68 -5.213484 3 C s 43 5.164572 2 O s
69 4.481776 3 C px 187 -4.442630 7 C pz
Vector 180 Occ=0.000000D+00 E= 1.404778D+00
MO Center= -4.9D-01, 4.7D-01, -2.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.162791 1 C s 72 6.951712 3 C s
242 -4.350481 9 O s 217 -3.630024 8 C s
130 -3.254119 5 C s 215 -3.058926 8 C py
43 -3.020786 2 O s 101 3.018626 4 C s
185 2.819339 7 C px 188 -2.680230 7 C s
Vector 181 Occ=0.000000D+00 E= 1.413723D+00
MO Center= -4.2D-01, 4.6D-01, -1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.749624 4 C s 10 -6.614602 1 C s
14 -6.032262 1 C s 72 5.531501 3 C s
98 -5.132831 4 C px 242 5.040188 9 O s
126 4.846186 5 C s 215 4.755464 8 C py
68 -4.285285 3 C s 159 -4.190248 6 C s
Vector 182 Occ=0.000000D+00 E= 1.423868D+00
MO Center= -4.9D-01, 5.1D-01, -1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.210326 3 C s 155 -12.997990 6 C s
159 9.495201 6 C s 217 -8.363761 8 C s
184 7.329129 7 C s 97 -7.274461 4 C s
69 6.716889 3 C px 72 6.560264 3 C s
98 4.681662 4 C px 14 -4.536264 1 C s
Vector 183 Occ=0.000000D+00 E= 1.448067D+00
MO Center= -6.8D-01, 7.2D-01, -3.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.115713 3 C s 213 -9.354113 8 C s
184 7.860869 7 C s 217 6.101458 8 C s
155 -5.064862 6 C s 274 -4.292100 10 S s
72 -3.961903 3 C s 188 3.922500 7 C s
186 3.792610 7 C py 214 -3.716274 8 C px
Vector 184 Occ=0.000000D+00 E= 1.460537D+00
MO Center= -4.9D-01, 3.0D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.078856 3 C s 98 6.108571 4 C px
10 5.292019 1 C s 128 -4.943862 5 C py
39 -4.421971 2 O s 126 -4.000798 5 C s
100 3.971164 4 C pz 14 3.617320 1 C s
43 -3.325172 2 O s 155 -3.279459 6 C s
Vector 185 Occ=0.000000D+00 E= 1.465081D+00
MO Center= 5.6D-01, -5.5D-01, 6.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.740249 5 C s 184 8.772889 7 C s
155 -6.759045 6 C s 274 -5.237694 10 S s
72 4.771454 3 C s 98 -3.882822 4 C px
161 -3.557053 6 C py 101 3.374434 4 C s
186 3.218701 7 C py 127 -3.021353 5 C px
Vector 186 Occ=0.000000D+00 E= 1.473770D+00
MO Center= 4.1D-01, 4.6D-01, 2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.168482 6 C s 184 -9.154364 7 C s
217 8.964795 8 C s 72 -8.639248 3 C s
97 7.239329 4 C s 213 -6.989910 8 C s
10 -6.851468 1 C s 159 -6.009298 6 C s
98 -5.881652 4 C px 128 5.095613 5 C py
Vector 187 Occ=0.000000D+00 E= 1.481325D+00
MO Center= -9.0D-01, 8.4D-01, -4.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.437602 3 C s 126 19.391137 5 C s
97 -15.266565 4 C s 155 -14.122317 6 C s
184 12.709228 7 C s 213 -10.743892 8 C s
214 -9.560015 8 C px 242 -9.529507 9 O s
70 -8.650887 3 C py 215 -8.161336 8 C py
Vector 188 Occ=0.000000D+00 E= 1.492685D+00
MO Center= -8.1D-01, 5.4D-01, -5.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.520735 4 C s 217 7.573381 8 C s
72 -6.706554 3 C s 213 -6.458823 8 C s
39 5.824583 2 O s 68 -5.531532 3 C s
70 -5.549204 3 C py 184 5.149800 7 C s
188 4.919783 7 C s 155 -3.820079 6 C s
Vector 189 Occ=0.000000D+00 E= 1.501325D+00
MO Center= -5.3D-01, 3.1D-01, -3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.256086 6 C s 184 -14.799380 7 C s
68 -12.218452 3 C s 126 -11.075637 5 C s
70 8.786277 3 C py 213 8.814830 8 C s
214 7.692374 8 C px 186 -6.419753 7 C py
242 5.701375 9 O s 216 5.419373 8 C pz
Vector 190 Occ=0.000000D+00 E= 1.510425D+00
MO Center= 5.7D-01, -4.0D-01, 3.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.537853 7 C s 68 9.289339 3 C s
155 -9.323866 6 C s 126 6.480620 5 C s
97 -6.015588 4 C s 274 5.808995 10 S s
156 4.856729 6 C px 185 4.013449 7 C px
72 -3.660826 3 C s 161 3.382469 6 C py
Vector 191 Occ=0.000000D+00 E= 1.518812D+00
MO Center= -1.7D-01, 1.7D-01, 7.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.861515 4 C s 126 -7.411170 5 C s
213 -7.151385 8 C s 72 -6.317091 3 C s
155 4.998127 6 C s 217 4.725833 8 C s
99 -4.078865 4 C py 127 3.974147 5 C px
185 -3.449795 7 C px 128 -3.076697 5 C py
Vector 192 Occ=0.000000D+00 E= 1.531330D+00
MO Center= -3.3D-01, 1.0D+00, -1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.298795 7 C s 155 -10.678335 6 C s
72 -9.810366 3 C s 97 8.089971 4 C s
101 -7.130628 4 C s 132 6.338968 5 C py
130 5.583042 5 C s 14 -5.479003 1 C s
213 -5.240389 8 C s 159 4.979552 6 C s
Vector 193 Occ=0.000000D+00 E= 1.533907D+00
MO Center= -2.9D-02, 5.4D-01, -7.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.224892 4 C s 213 -11.485324 8 C s
126 -8.549905 5 C s 155 6.607931 6 C s
99 -5.995189 4 C py 127 5.841069 5 C px
128 -4.871585 5 C py 39 -3.919351 2 O s
156 -3.884479 6 C px 129 3.507206 5 C pz
Vector 194 Occ=0.000000D+00 E= 1.558413D+00
MO Center= 2.3D-01, 6.5D-01, 1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -16.779958 6 C s 126 16.683747 5 C s
217 -13.032270 8 C s 72 11.163290 3 C s
159 10.457370 6 C s 68 -9.186282 3 C s
74 -7.080530 3 C py 188 -6.606024 7 C s
157 -6.407891 6 C py 128 -4.979472 5 C py
Vector 195 Occ=0.000000D+00 E= 1.576052D+00
MO Center= -7.8D-01, 1.9D-01, -3.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.139891 3 C s 97 -15.729274 4 C s
72 -11.203709 3 C s 126 11.171559 5 C s
217 10.691413 8 C s 157 -9.328888 6 C py
214 -8.703555 8 C px 69 7.967498 3 C px
128 -7.379889 5 C py 213 -7.080074 8 C s
Vector 196 Occ=0.000000D+00 E= 1.581513D+00
MO Center= -2.2D+00, 1.3D+00, -1.3D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.716132 3 C s 217 7.348727 8 C s
97 -7.141548 4 C s 159 -6.592557 6 C s
72 -5.182097 3 C s 188 3.822566 7 C s
126 3.721017 5 C s 320 -3.588012 13 H s
74 3.451374 3 C py 157 -3.235946 6 C py
Vector 197 Occ=0.000000D+00 E= 1.599292D+00
MO Center= -1.6D+00, 1.4D+00, -8.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.170757 6 C s 217 -8.723554 8 C s
74 -6.943725 3 C py 126 6.513234 5 C s
97 -6.087293 4 C s 102 -5.729463 4 C px
128 -5.433757 5 C py 98 5.368248 4 C px
101 -5.112945 4 C s 132 5.115321 5 C py
Vector 198 Occ=0.000000D+00 E= 1.605443D+00
MO Center= 8.3D-02, 6.0D-01, 7.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.480771 3 C s 126 -8.645659 5 C s
217 6.474373 8 C s 159 -5.627692 6 C s
14 -5.229081 1 C s 215 -4.618637 8 C py
184 -4.416279 7 C s 155 4.384734 6 C s
131 -4.040549 5 C px 214 3.960512 8 C px
Vector 199 Occ=0.000000D+00 E= 1.621165D+00
MO Center= -6.3D-01, 9.9D-01, -3.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 15.439338 3 C py 213 11.636382 8 C s
39 -10.815319 2 O s 215 8.868440 8 C py
72 -8.058983 3 C s 217 7.874831 8 C s
98 7.513853 4 C px 128 -6.794117 5 C py
10 6.404038 1 C s 43 -6.423359 2 O s
Vector 200 Occ=0.000000D+00 E= 1.640479D+00
MO Center= -7.3D-01, 5.6D-01, -4.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.824666 1 C s 126 -10.926923 5 C s
155 8.815566 6 C s 242 -7.262461 9 O s
214 -6.472536 8 C px 69 6.097401 3 C px
39 5.988668 2 O s 184 -5.733371 7 C s
216 -4.380646 8 C pz 71 4.264782 3 C pz
Vector 201 Occ=0.000000D+00 E= 1.652231D+00
MO Center= -6.4D-01, 7.2D-01, -3.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.085349 1 C s 184 -12.414957 7 C s
159 -11.203256 6 C s 213 7.460120 8 C s
43 -7.030941 2 O s 217 6.361039 8 C s
242 6.009066 9 O s 214 5.767121 8 C px
101 5.692463 4 C s 103 -5.669665 4 C py
Vector 202 Occ=0.000000D+00 E= 1.666113D+00
MO Center= 4.4D-01, 8.2D-02, 4.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.780733 6 C s 102 -3.716497 4 C px
132 3.320989 5 C py 214 3.193652 8 C px
213 3.080218 8 C s 101 -2.781514 4 C s
186 -2.584335 7 C py 74 -2.512431 3 C py
267 -2.483914 10 S s 162 2.254483 6 C pz
Vector 203 Occ=0.000000D+00 E= 1.685009D+00
MO Center= -7.4D-02, -2.2D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.189224 1 C s 184 12.569779 7 C s
213 -9.849659 8 C s 159 8.691131 6 C s
14 7.060193 1 C s 267 -7.036653 10 S s
68 6.070216 3 C s 74 -4.759298 3 C py
72 -4.601579 3 C s 160 4.507827 6 C px
Vector 204 Occ=0.000000D+00 E= 1.690914D+00
MO Center= 2.0D-02, -5.2D-01, -8.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.651423 8 C s 155 17.555257 6 C s
184 -16.144747 7 C s 68 -10.737659 3 C s
97 8.204242 4 C s 217 7.902212 8 C s
267 -7.434443 10 S s 126 -7.171886 5 C s
159 -6.424476 6 C s 161 -5.743540 6 C py
Vector 205 Occ=0.000000D+00 E= 1.700482D+00
MO Center= -5.2D-01, 3.2D-01, -2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.118077 3 C s 184 7.053453 7 C s
97 -6.902187 4 C s 126 6.706364 5 C s
155 -6.314018 6 C s 213 -4.814068 8 C s
72 4.265154 3 C s 10 4.184400 1 C s
43 -3.479315 2 O s 157 -2.842554 6 C py
Vector 206 Occ=0.000000D+00 E= 1.713862D+00
MO Center= -1.4D-01, 1.2D-01, -9.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.904781 4 C s 213 23.799574 8 C s
184 -15.438316 7 C s 126 -15.356100 5 C s
68 -13.205917 3 C s 155 12.565973 6 C s
10 10.591866 1 C s 274 9.602925 10 S s
161 9.350655 6 C py 214 9.245249 8 C px
Vector 207 Occ=0.000000D+00 E= 1.726829D+00
MO Center= -2.3D-01, 7.8D-01, -1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.233100 7 C s 10 10.433838 1 C s
159 -5.536071 6 C s 68 -5.215963 3 C s
6 -4.890073 1 C s 155 -4.618573 6 C s
126 -4.446536 5 C s 213 -4.273244 8 C s
215 4.242310 8 C py 43 -3.533777 2 O s
Vector 208 Occ=0.000000D+00 E= 1.733074D+00
MO Center= -7.7D-01, 1.0D+00, -4.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 27.707591 3 C s 213 -21.831593 8 C s
97 -21.397381 4 C s 184 19.573658 7 C s
126 18.351365 5 C s 10 15.127603 1 C s
155 -14.701196 6 C s 72 13.170533 3 C s
217 -11.291309 8 C s 69 8.808959 3 C px
Vector 209 Occ=0.000000D+00 E= 1.790639D+00
MO Center= 2.2D-02, 5.2D-03, 2.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.259597 7 C s 217 -12.489245 8 C s
155 -12.110030 6 C s 97 -11.271848 4 C s
72 10.952268 3 C s 126 10.423558 5 C s
213 -9.847619 8 C s 159 9.282791 6 C s
68 9.072757 3 C s 215 6.229551 8 C py
Vector 210 Occ=0.000000D+00 E= 1.798998D+00
MO Center= -1.9D+00, 1.6D+00, -1.1D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.384043 1 C s 6 -10.993897 1 C s
97 -10.551165 4 C s 27 -7.362727 1 C dyy
69 6.750769 3 C px 43 -6.493726 2 O s
29 -6.290325 1 C dzz 68 5.760151 3 C s
24 -5.328180 1 C dxx 98 5.297288 4 C px
Vector 211 Occ=0.000000D+00 E= 1.844075D+00
MO Center= -1.1D+00, 5.8D-01, -6.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.645170 3 C s 213 -15.174026 8 C s
70 -9.355740 3 C py 97 -9.044062 4 C s
72 8.888530 3 C s 155 -8.721948 6 C s
215 -8.685048 8 C py 126 8.277058 5 C s
184 8.080956 7 C s 242 -7.486576 9 O s
Vector 212 Occ=0.000000D+00 E= 1.859569D+00
MO Center= 7.5D-01, -4.3D-01, 4.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.460827 3 C s 126 3.949063 5 C s
213 -3.799989 8 C s 217 -3.727640 8 C s
186 3.487210 7 C py 190 3.232034 7 C py
350 3.017544 16 H s 131 2.894782 5 C px
351 2.822266 16 H s 188 -2.514639 7 C s
Vector 213 Occ=0.000000D+00 E= 1.902215D+00
MO Center= 1.3D+00, -1.2D+00, 7.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.166706 3 C s 217 -9.336957 8 C s
188 -5.401055 7 C s 160 -4.210632 6 C px
213 -3.957136 8 C s 159 3.487102 6 C s
219 -3.260237 8 C py 128 3.213762 5 C py
215 -3.194903 8 C py 74 -3.105767 3 C py
Vector 214 Occ=0.000000D+00 E= 1.941058D+00
MO Center= 5.9D-01, -1.3D+00, 3.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.145920 7 C s 155 -7.086861 6 C s
97 -6.014103 4 C s 68 5.333290 3 C s
213 -5.240342 8 C s 156 4.754529 6 C px
185 4.428051 7 C px 126 3.827577 5 C s
214 -3.742455 8 C px 242 -3.483975 9 O s
Vector 215 Occ=0.000000D+00 E= 1.964351D+00
MO Center= 5.3D-01, -1.0D+00, 2.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 3.325672 10 S s 97 -2.817972 4 C s
217 -2.661298 8 C s 159 2.413109 6 C s
160 -2.263725 6 C px 161 2.174334 6 C py
200 -1.991325 7 C dxz 68 1.764897 3 C s
281 -1.763944 10 S px 188 -1.506490 7 C s
Vector 216 Occ=0.000000D+00 E= 1.983886D+00
MO Center= -1.1D+00, 9.0D-02, -7.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.167884 10 S s 10 -1.770456 1 C s
97 -1.590231 4 C s 14 -1.528339 1 C s
231 -1.524231 8 C dyz 68 1.433885 3 C s
39 1.270767 2 O s 198 -1.244747 7 C dxx
70 -1.204049 3 C py 213 -1.199482 8 C s
Vector 217 Occ=0.000000D+00 E= 2.038082D+00
MO Center= 9.6D-01, -8.2D-01, 6.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.195410 8 C s 184 -6.462820 7 C s
70 5.471796 3 C py 126 5.262575 5 C s
157 -5.114560 6 C py 215 4.615232 8 C py
217 4.408866 8 C s 72 -4.262466 3 C s
185 -4.218559 7 C px 128 -3.902678 5 C py
Vector 218 Occ=0.000000D+00 E= 2.068562D+00
MO Center= 3.8D-01, -1.6D-01, 2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.848374 6 C s 274 -4.283240 10 S s
155 4.118547 6 C s 184 -3.974333 7 C s
217 -3.906936 8 C s 72 3.794687 3 C s
126 -3.435822 5 C s 157 3.035923 6 C py
340 2.661021 15 H s 97 2.636847 4 C s
Vector 219 Occ=0.000000D+00 E= 2.077241D+00
MO Center= -1.3D-02, 5.5D-02, -8.7D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.893664 7 C s 159 5.402397 6 C s
155 4.564559 6 C s 274 -3.953029 10 S s
68 -3.866788 3 C s 213 3.769264 8 C s
340 2.722913 15 H s 156 -2.606401 6 C px
186 -2.529768 7 C py 74 -2.381885 3 C py
Vector 220 Occ=0.000000D+00 E= 2.095730D+00
MO Center= 5.6D-01, 1.5D-01, 3.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.264704 6 C dxy 155 6.166275 6 C s
217 -5.345899 8 C s 184 -4.959748 7 C s
72 4.664923 3 C s 126 -3.975225 5 C s
173 3.964784 6 C dyz 159 3.873953 6 C s
141 3.833264 5 C dxy 340 -3.502502 15 H s
Vector 221 Occ=0.000000D+00 E= 2.126638D+00
MO Center= -9.1D-03, 2.7D-02, -2.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.027737 6 C dxy 213 -5.314589 8 C s
340 -4.800543 15 H s 70 -4.639425 3 C py
141 3.757765 5 C dxy 350 -3.613415 16 H s
173 3.595316 6 C dyz 199 3.442111 7 C dxy
217 -3.324549 8 C s 155 3.265589 6 C s
Vector 222 Occ=0.000000D+00 E= 2.140028D+00
MO Center= 7.7D-01, 9.6D-01, 5.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -12.366201 5 C s 97 11.416961 4 C s
68 -7.765413 3 C s 155 6.132126 6 C s
99 -5.499922 4 C py 143 -5.009047 5 C dyy
127 4.650363 5 C px 113 4.501180 4 C dxz
213 4.448754 8 C s 184 -3.970595 7 C s
Vector 223 Occ=0.000000D+00 E= 2.193725D+00
MO Center= -1.4D+00, 1.3D+00, -8.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.871508 4 C s 126 -1.749197 5 C s
26 -1.382437 1 C dxz 217 -1.275707 8 C s
68 -1.138334 3 C s 113 1.139195 4 C dxz
170 1.049283 6 C dxy 24 0.981564 1 C dxx
72 0.944496 3 C s 55 -0.934653 2 O dxz
Vector 224 Occ=0.000000D+00 E= 2.253404D+00
MO Center= -6.5D-01, 3.5D-01, -4.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.020490 3 C s 97 8.979309 4 C s
184 -8.881505 7 C s 217 -8.673696 8 C s
126 -8.081348 5 C s 155 7.478759 6 C s
214 6.020599 8 C px 188 -5.678954 7 C s
70 5.126080 3 C py 43 -5.000718 2 O s
Vector 225 Occ=0.000000D+00 E= 2.299683D+00
MO Center= 1.6D+00, -1.2D+00, 8.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.250067 5 C s 340 -5.271577 15 H s
140 4.669922 5 C dxx 142 4.558388 5 C dxz
172 -4.106124 6 C dyy 114 -3.926795 4 C dyy
159 3.918765 6 C s 93 -3.509428 4 C s
169 -3.326276 6 C dxx 330 3.163543 14 H s
Vector 226 Occ=0.000000D+00 E= 2.353296D+00
MO Center= 8.8D-01, -6.1D-01, 4.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.105404 15 H s 114 3.572206 4 C dyy
140 -3.261005 5 C dxx 330 -3.167236 14 H s
142 -3.109408 5 C dxz 126 2.954272 5 C s
122 -2.885098 5 C s 39 -2.752908 2 O s
97 -2.495739 4 C s 10 2.218238 1 C s
Vector 227 Occ=0.000000D+00 E= 2.375423D+00
MO Center= 6.4D-01, -5.8D-01, 3.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.380864 3 C s 39 4.216193 2 O s
217 -3.728331 8 C s 201 -3.607250 7 C dyy
350 3.131483 16 H s 180 -3.094648 7 C s
227 2.686519 8 C dxx 188 -2.297449 7 C s
155 -2.145782 6 C s 229 2.108166 8 C dxz
Vector 228 Occ=0.000000D+00 E= 2.386069D+00
MO Center= -1.2D+00, 4.0D-01, -7.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.185617 3 C s 39 2.765557 2 O s
86 2.304248 3 C dyz 229 2.170985 8 C dxz
217 -2.050418 8 C s 232 1.661665 8 C dzz
330 -1.588544 14 H s 114 1.562843 4 C dyy
188 -1.497869 7 C s 231 1.447511 8 C dyz
Vector 229 Occ=0.000000D+00 E= 2.390548D+00
MO Center= 2.0D+00, -1.6D+00, 1.1D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.769522 6 C s 97 -2.450905 4 C s
10 -2.413667 1 C s 39 2.398507 2 O s
126 2.355461 5 C s 213 -2.206747 8 C s
72 -2.071813 3 C s 128 2.065700 5 C py
155 2.035810 6 C s 132 1.914615 5 C py
Vector 230 Occ=0.000000D+00 E= 2.399223D+00
MO Center= -1.5D-01, 5.4D-01, -1.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 6.467180 4 C dyy 330 -6.419298 14 H s
72 5.714198 3 C s 340 4.442296 15 H s
93 3.986221 4 C s 142 -3.453147 5 C dxz
140 -3.074426 5 C dxx 101 2.857835 4 C s
83 2.752097 3 C dxy 213 2.709127 8 C s
Vector 231 Occ=0.000000D+00 E= 2.466901D+00
MO Center= 2.1D+00, -1.9D+00, 1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.432883 7 C s 213 -5.618827 8 C s
156 4.438590 6 C px 159 -4.057189 6 C s
217 3.398843 8 C s 158 3.362787 6 C pz
70 -3.200726 3 C py 155 -2.933993 6 C s
128 2.886332 5 C py 72 -2.676361 3 C s
Vector 232 Occ=0.000000D+00 E= 2.511346D+00
MO Center= 2.1D+00, -1.9D+00, 1.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.916767 5 C s 184 -4.160590 7 C s
213 2.631613 8 C s 97 -2.582298 4 C s
157 -2.049922 6 C py 293 -1.626382 10 S dxx
122 -1.594621 5 C s 214 1.443336 8 C px
281 1.418640 10 S px 140 -1.391628 5 C dxx
Vector 233 Occ=0.000000D+00 E= 2.532610D+00
MO Center= -2.3D-01, 5.0D-01, -1.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.719584 2 O s 159 5.176261 6 C s
230 3.258673 8 C dyy 350 -3.170069 16 H s
85 -3.133226 3 C dyy 201 2.973928 7 C dyy
122 -2.842132 5 C s 93 2.778047 4 C s
103 2.754848 4 C py 83 -2.612891 3 C dxy
Vector 234 Occ=0.000000D+00 E= 2.584130D+00
MO Center= -6.2D-01, 2.5D-02, -3.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.558334 3 C dxy 39 4.465272 2 O s
159 3.418887 6 C s 86 2.936607 3 C dyz
157 -2.875154 6 C py 217 -2.853013 8 C s
229 2.835483 8 C dxz 230 -2.764392 8 C dyy
201 -2.705020 7 C dyy 200 2.593932 7 C dxz
Vector 235 Occ=0.000000D+00 E= 2.687920D+00
MO Center= -2.4D-01, 3.7D-01, -1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.004525 2 O s 70 -3.249053 3 C py
72 2.980145 3 C s 41 -2.907194 2 O py
155 2.821258 6 C s 64 -2.779170 3 C s
350 -2.738619 16 H s 242 -2.615274 9 O s
82 -2.474815 3 C dxx 84 -2.364549 3 C dxz
Vector 236 Occ=0.000000D+00 E= 2.727362D+00
MO Center= -9.7D-01, 6.4D-01, -6.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.349142 4 C s 155 5.351146 6 C s
126 -4.689214 5 C s 83 -4.447654 3 C dxy
330 4.331731 14 H s 184 -4.226249 7 C s
68 -3.867902 3 C s 114 -3.861078 4 C dyy
340 -3.818348 15 H s 213 3.569641 8 C s
Vector 237 Occ=0.000000D+00 E= 2.743888D+00
MO Center= -1.5D+00, 1.3D+00, -8.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.901721 3 C s 97 -5.380130 4 C s
68 4.740129 3 C s 330 -4.395836 14 H s
83 4.319039 3 C dxy 114 4.262758 4 C dyy
213 -4.032132 8 C s 184 3.929518 7 C s
340 3.654945 15 H s 70 -3.513863 3 C py
Vector 238 Occ=0.000000D+00 E= 2.792844D+00
MO Center= 5.2D-01, -6.3D-01, 5.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.544643 10 S s 267 2.361580 10 S s
161 2.229221 6 C py 160 -2.070959 6 C px
126 1.943153 5 C s 360 -1.734145 17 H s
184 -1.512279 7 C s 242 1.502245 9 O s
73 -1.393393 3 C px 155 -1.382466 6 C s
Vector 239 Occ=0.000000D+00 E= 2.808218D+00
MO Center= 5.8D-01, -1.2D+00, 7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.665102 3 C s 126 -3.554769 5 C s
360 2.807302 17 H s 267 -2.642287 10 S s
184 2.578273 7 C s 217 -2.441809 8 C s
157 2.381221 6 C py 156 2.227638 6 C px
97 2.160692 4 C s 242 -2.036445 9 O s
Vector 240 Occ=0.000000D+00 E= 2.823052D+00
MO Center= -9.1D-01, -6.4D-01, -4.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.808518 9 O s 214 4.151915 8 C px
274 -3.566481 10 S s 217 3.141579 8 C s
330 -2.866137 14 H s 114 2.684883 4 C dyy
83 2.612413 3 C dxy 161 -2.610238 6 C py
160 2.544110 6 C px 216 2.521469 8 C pz
Vector 241 Occ=0.000000D+00 E= 2.846937D+00
MO Center= -1.5D+00, 1.2D-02, -9.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.308630 9 O s 68 -7.599171 3 C s
228 -5.979280 8 C dxy 214 5.891293 8 C px
83 -5.450875 3 C dxy 184 -4.642107 7 C s
243 4.593713 9 O px 39 -4.451241 2 O s
159 -4.299781 6 C s 97 4.156061 4 C s
Vector 242 Occ=0.000000D+00 E= 2.987519D+00
MO Center= 8.0D-01, 3.8D-01, 5.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.560420 10 S s 14 -1.231727 1 C s
360 -1.211708 17 H s 157 -1.169986 6 C py
156 -1.136956 6 C px 161 1.122481 6 C py
96 1.043353 4 C pz 154 -0.978165 6 C pz
162 -0.956877 6 C pz 185 -0.916430 7 C px
Vector 243 Occ=0.000000D+00 E= 3.009233D+00
MO Center= 8.3D-01, 2.0D-01, 5.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.290509 10 S s 125 1.230356 5 C pz
155 1.082525 6 C s 340 -1.022632 15 H s
126 -0.969972 5 C s 121 -0.827382 5 C pz
170 0.788758 6 C dxy 183 -0.732406 7 C pz
300 -0.706938 11 H s 97 0.676418 4 C s
Vector 244 Occ=0.000000D+00 E= 3.021844D+00
MO Center= -1.6D+00, 2.0D+00, -9.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.763311 3 C s 300 -5.200158 11 H s
217 -5.077751 8 C s 188 -3.248714 7 C s
12 3.125324 1 C py 274 3.081773 10 S s
6 2.893881 1 C s 69 -2.876173 3 C px
97 2.633562 4 C s 10 -2.517422 1 C s
Vector 245 Occ=0.000000D+00 E= 3.040597D+00
MO Center= -4.3D-01, 2.0D-01, -2.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.800096 3 C s 68 1.210841 3 C s
67 1.093199 3 C pz 300 -1.090829 11 H s
217 -0.953479 8 C s 183 -0.920341 7 C pz
160 -0.859770 6 C px 14 -0.845547 1 C s
340 -0.800114 15 H s 73 -0.784702 3 C px
Vector 246 Occ=0.000000D+00 E= 3.062961D+00
MO Center= -4.8D-01, -2.2D-02, -2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.251714 8 C pz 213 -1.205439 8 C s
274 1.207276 10 S s 340 -1.162950 15 H s
330 -1.144806 14 H s 99 1.125467 4 C py
72 -1.118279 3 C s 97 -1.039502 4 C s
70 -0.999947 3 C py 216 -0.964176 8 C pz
Vector 247 Occ=0.000000D+00 E= 3.073966D+00
MO Center= -4.1D-01, 1.6D+00, -1.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 4.615032 14 H s 97 4.312225 4 C s
72 4.031639 3 C s 43 -3.718633 2 O s
70 3.651838 3 C py 99 -3.608069 4 C py
300 -3.399132 11 H s 39 -2.953976 2 O s
69 -2.938243 3 C px 213 2.855720 8 C s
Vector 248 Occ=0.000000D+00 E= 3.159739D+00
MO Center= -1.8D-01, 2.4D-01, -7.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.202090 8 C s 72 4.942052 3 C s
184 4.898325 7 C s 159 4.488572 6 C s
186 2.724207 7 C py 68 2.690021 3 C s
350 2.675295 16 H s 340 -2.516895 15 H s
126 -2.487834 5 C s 188 -2.467352 7 C s
Vector 249 Occ=0.000000D+00 E= 3.178007D+00
MO Center= 8.2D-02, -1.1D-01, 4.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.158734 7 C s 186 5.038132 7 C py
213 -5.012669 8 C s 68 4.351497 3 C s
214 -4.121357 8 C px 155 -3.901235 6 C s
39 3.796027 2 O s 350 3.758023 16 H s
72 2.793898 3 C s 216 -2.737322 8 C pz
Vector 250 Occ=0.000000D+00 E= 3.219490D+00
MO Center= -1.1D+00, 1.0D+00, -6.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.478476 3 C s 97 -5.896777 4 C s
39 4.183205 2 O s 10 4.062099 1 C s
99 4.079873 4 C py 217 -3.760652 8 C s
72 3.461954 3 C s 159 3.183762 6 C s
126 3.087352 5 C s 69 2.847371 3 C px
Vector 251 Occ=0.000000D+00 E= 3.239029D+00
MO Center= -5.6D-01, 7.7D-01, -2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.856694 3 C s 39 4.512056 2 O s
72 4.532833 3 C s 97 -4.158750 4 C s
217 -3.609780 8 C s 43 -3.082461 2 O s
10 2.468308 1 C s 126 2.363594 5 C s
99 2.344941 4 C py 188 -2.197694 7 C s
Vector 252 Occ=0.000000D+00 E= 3.282260D+00
MO Center= -5.6D-01, 6.1D-01, -3.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.115144 2 O s 320 2.704064 13 H s
10 -2.469464 1 C s 184 2.480523 7 C s
72 -1.697898 3 C s 213 -1.391991 8 C s
155 -1.325356 6 C s 14 1.223607 1 C s
186 1.154627 7 C py 6 -1.111744 1 C s
Vector 253 Occ=0.000000D+00 E= 3.288170D+00
MO Center= -8.2D-01, 7.0D-01, -4.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.474817 2 O s 10 -3.951754 1 C s
310 3.397554 12 H s 72 -2.972248 3 C s
320 2.885350 13 H s 242 2.485122 9 O s
246 -1.635686 9 O s 14 1.607239 1 C s
6 -1.574742 1 C s 101 -1.483969 4 C s
Vector 254 Occ=0.000000D+00 E= 3.292927D+00
MO Center= -8.8D-02, 4.4D-01, 1.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -1.990144 9 O s 184 1.825422 7 C s
213 -1.560858 8 C s 217 -1.500495 8 C s
72 1.447698 3 C s 97 -1.357646 4 C s
155 -1.290022 6 C s 126 1.243081 5 C s
214 -0.996982 8 C px 310 -0.946247 12 H s
Vector 255 Occ=0.000000D+00 E= 3.304737D+00
MO Center= -2.0D+00, 1.4D+00, -1.3D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.145521 7 C s 213 -3.615073 8 C s
126 3.108055 5 C s 242 -2.873846 9 O s
155 -2.843314 6 C s 97 -2.739985 4 C s
72 2.461624 3 C s 186 2.101007 7 C py
217 -1.645799 8 C s 214 -1.635168 8 C px
Vector 256 Occ=0.000000D+00 E= 3.311397D+00
MO Center= -1.3D+00, 1.0D+00, -6.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.792192 7 C s 213 -3.633139 8 C s
242 -3.608634 9 O s 126 3.330897 5 C s
155 -3.011706 6 C s 97 -2.695729 4 C s
186 2.269893 7 C py 72 2.236422 3 C s
274 -2.059555 10 S s 214 -1.924810 8 C px
Vector 257 Occ=0.000000D+00 E= 3.368018D+00
MO Center= -1.3D-01, 2.5D-01, -5.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.851963 5 C s 97 -6.761717 4 C s
184 4.575170 7 C s 68 4.304638 3 C s
99 3.754789 4 C py 72 3.155503 3 C s
127 -3.062136 5 C px 330 -2.669763 14 H s
122 -2.601598 5 C s 93 2.372888 4 C s
Vector 258 Occ=0.000000D+00 E= 3.417401D+00
MO Center= -9.3D-01, 4.8D-01, -5.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.225323 9 O s 213 2.745134 8 C s
155 -2.551481 6 C s 310 -2.412467 12 H s
320 -2.423042 13 H s 340 2.152728 15 H s
39 -1.956258 2 O s 6 1.899919 1 C s
14 -1.797459 1 C s 72 1.704963 3 C s
Vector 259 Occ=0.000000D+00 E= 3.447218D+00
MO Center= -5.0D-01, 6.3D-01, -2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.619988 8 C s 126 -2.177601 5 C s
242 1.851146 9 O s 184 -1.710261 7 C s
159 -1.649299 6 C s 155 1.500322 6 C s
274 1.253951 10 S s 186 -1.061099 7 C py
320 -0.923786 13 H s 216 0.913050 8 C pz
Vector 260 Occ=0.000000D+00 E= 3.457917D+00
MO Center= -3.6D-02, 3.1D-01, 1.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.261590 9 O s 155 4.771671 6 C s
184 -3.851968 7 C s 213 3.457453 8 C s
186 -3.056651 7 C py 214 2.105452 8 C px
39 1.950869 2 O s 68 -1.743604 3 C s
157 1.720789 6 C py 97 -1.619167 4 C s
Vector 261 Occ=0.000000D+00 E= 3.473622D+00
MO Center= 3.7D-01, 3.1D-01, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.509967 6 C s 217 -4.318479 8 C s
72 3.938367 3 C s 155 -3.927499 6 C s
126 3.862555 5 C s 213 -2.818199 8 C s
74 -2.600647 3 C py 68 2.390412 3 C s
330 -2.271993 14 H s 188 -2.136170 7 C s
Vector 262 Occ=0.000000D+00 E= 3.485311D+00
MO Center= -2.0D-01, 6.5D-01, -9.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.020779 3 C s 217 -6.785956 8 C s
97 -5.686246 4 C s 159 5.472483 6 C s
155 -3.437242 6 C s 188 -3.397519 7 C s
74 -3.288002 3 C py 340 2.427261 15 H s
184 1.931760 7 C s 93 1.830230 4 C s
Vector 263 Occ=0.000000D+00 E= 3.491605D+00
MO Center= 9.2D-03, -1.7D-01, 2.9D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.442368 6 C s 242 2.125933 9 O s
217 1.520527 8 C s 68 -1.479650 3 C s
72 -1.478749 3 C s 185 -0.982162 7 C px
196 -0.983843 7 C dyz 213 -0.967891 8 C s
39 0.862293 2 O s 184 -0.852878 7 C s
Vector 264 Occ=0.000000D+00 E= 3.499314D+00
MO Center= -2.8D-01, 4.9D-02, -1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.143431 6 C s 68 -7.319841 3 C s
242 6.142062 9 O s 97 5.022896 4 C s
184 -3.446960 7 C s 10 -2.632005 1 C s
69 -2.302069 3 C px 98 -2.217640 4 C px
127 2.193582 5 C px 217 2.153743 8 C s
Vector 265 Occ=0.000000D+00 E= 3.519695D+00
MO Center= -3.2D-01, 4.4D-01, -1.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.857038 4 C s 184 -3.497691 7 C s
242 3.393823 9 O s 213 2.632976 8 C s
10 -2.358520 1 C s 246 -1.858734 9 O s
69 -1.585101 3 C px 155 -1.383420 6 C s
171 -1.271095 6 C dxz 143 1.182801 5 C dyy
Vector 266 Occ=0.000000D+00 E= 3.547568D+00
MO Center= 4.6D-02, 7.3D-01, 7.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.142885 4 C s 213 -2.930474 8 C s
159 2.468575 6 C s 350 2.437947 16 H s
39 -2.257883 2 O s 215 -2.190419 8 C py
217 -2.180330 8 C s 127 2.125513 5 C px
99 -2.101509 4 C py 186 1.790522 7 C py
Vector 267 Occ=0.000000D+00 E= 3.552509D+00
MO Center= 3.6D-02, 1.9D-01, 3.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.907530 7 C s 213 -1.907005 8 C s
242 -1.695915 9 O s 214 -1.421824 8 C px
186 0.980875 7 C py 159 0.870863 6 C s
70 -0.825549 3 C py 156 0.820940 6 C px
274 -0.753148 10 S s 69 0.682549 3 C px
Vector 268 Occ=0.000000D+00 E= 3.569086D+00
MO Center= -4.5D-01, 6.9D-01, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.982595 7 C s 97 -5.202275 4 C s
213 -4.349221 8 C s 155 -4.041997 6 C s
242 -4.031021 9 O s 68 3.801072 3 C s
214 -3.253193 8 C px 186 2.884374 7 C py
126 2.189704 5 C s 216 -1.994503 8 C pz
Vector 269 Occ=0.000000D+00 E= 3.571559D+00
MO Center= -2.0D-01, 2.0D-01, -9.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.249101 7 C s 242 -6.090629 9 O s
213 -5.555365 8 C s 97 -5.084885 4 C s
186 5.023803 7 C py 214 -5.034304 8 C px
155 -4.539762 6 C s 216 -3.393619 8 C pz
68 3.177006 3 C s 159 -2.639459 6 C s
Vector 270 Occ=0.000000D+00 E= 3.579202D+00
MO Center= -2.2D-01, 3.2D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.705907 4 C s 71 -0.970705 3 C pz
72 0.886692 3 C s 80 0.879050 3 C dyz
225 -0.870035 8 C dyz 231 0.869350 8 C dyz
98 -0.718312 4 C px 10 -0.643872 1 C s
202 -0.638999 7 C dyz 184 -0.634274 7 C s
Vector 271 Occ=0.000000D+00 E= 3.622074D+00
MO Center= 1.8D-01, -1.3D-03, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.125916 5 C s 97 -4.282931 4 C s
213 -3.433927 8 C s 39 3.415871 2 O s
155 -2.571279 6 C s 70 -2.287520 3 C py
214 -2.294503 8 C px 159 -2.250413 6 C s
242 -1.963351 9 O s 122 -1.874026 5 C s
Vector 272 Occ=0.000000D+00 E= 3.639382D+00
MO Center= -1.5D+00, 1.3D+00, -8.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.981828 8 C s 126 -8.375172 5 C s
39 -8.070752 2 O s 155 6.686666 6 C s
184 -6.514623 7 C s 68 -6.398043 3 C s
97 6.134431 4 C s 242 5.791940 9 O s
99 -4.618466 4 C py 70 4.409185 3 C py
Vector 273 Occ=0.000000D+00 E= 3.684346D+00
MO Center= -1.2D+00, 7.1D-01, -6.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.800122 8 C s 126 -4.869296 5 C s
39 4.423253 2 O s 155 3.925621 6 C s
68 -3.396951 3 C s 184 -3.014808 7 C s
159 2.869967 6 C s 350 -2.826389 16 H s
217 -2.475452 8 C s 97 2.403628 4 C s
Vector 274 Occ=0.000000D+00 E= 3.690712D+00
MO Center= -2.0D+00, 1.5D+00, -1.2D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.085085 8 C s 310 -3.374137 12 H s
9 2.564274 1 C pz 320 2.473567 13 H s
126 -2.328870 5 C s 70 2.243035 3 C py
155 1.936211 6 C s 184 -1.942862 7 C s
28 -1.871004 1 C dyz 13 1.839823 1 C pz
Vector 275 Occ=0.000000D+00 E= 3.699242D+00
MO Center= -1.9D-01, 1.4D-01, -9.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.261828 6 C s 70 -4.710692 3 C py
39 3.936276 2 O s 217 -3.544801 8 C s
74 -3.307245 3 C py 43 3.271990 2 O s
157 2.909031 6 C py 242 -2.585516 9 O s
102 -2.487600 4 C px 99 2.420705 4 C py
Vector 276 Occ=0.000000D+00 E= 3.712247D+00
MO Center= 2.5D-01, 1.7D-01, 1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.104326 5 C s 159 0.925151 6 C s
97 -0.892193 4 C s 115 -0.832537 4 C dyz
232 -0.835843 8 C dzz 229 -0.815814 8 C dxz
39 0.774318 2 O s 310 0.768986 12 H s
129 -0.752598 5 C pz 155 -0.720855 6 C s
Vector 277 Occ=0.000000D+00 E= 3.720288D+00
MO Center= 1.5D-01, 1.7D-01, 1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.131228 8 C dxy 155 -1.088686 6 C s
68 1.019902 3 C s 97 -0.883517 4 C s
138 0.835939 5 C dyz 70 0.831360 3 C py
225 0.814951 8 C dyz 231 -0.788979 8 C dyz
126 0.727958 5 C s 222 -0.719352 8 C dxy
Vector 278 Occ=0.000000D+00 E= 3.740766D+00
MO Center= 5.7D-02, 3.7D-01, 7.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.042142 4 C s 68 14.390516 3 C s
126 10.852410 5 C s 155 -9.497411 6 C s
184 7.540460 7 C s 99 5.618145 4 C py
213 -5.588650 8 C s 69 5.065790 3 C px
214 -4.566435 8 C px 127 -4.179531 5 C px
Vector 279 Occ=0.000000D+00 E= 3.762259D+00
MO Center= 2.2D-01, 1.0D-01, 1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.581133 3 C s 97 -4.605228 4 C s
213 -3.574799 8 C s 126 2.823372 5 C s
155 -2.476656 6 C s 184 2.335870 7 C s
186 1.950357 7 C py 10 1.626238 1 C s
98 1.472391 4 C px 242 -1.449515 9 O s
Vector 280 Occ=0.000000D+00 E= 3.767215D+00
MO Center= -9.9D-02, 3.0D-01, -3.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.061505 6 C s 72 3.961316 3 C s
184 -3.770908 7 C s 217 -2.961858 8 C s
68 2.491663 3 C s 126 -2.249255 5 C s
10 2.157968 1 C s 160 -1.896620 6 C px
188 -1.882770 7 C s 330 -1.773166 14 H s
Vector 281 Occ=0.000000D+00 E= 3.775293D+00
MO Center= -3.9D-02, 4.2D-01, 2.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.057699 6 C s 126 6.824871 5 C s
157 -2.766806 6 C py 72 -2.430915 3 C s
159 -2.399659 6 C s 217 2.259801 8 C s
128 -2.217968 5 C py 74 2.086096 3 C py
127 -2.081047 5 C px 184 2.080683 7 C s
Vector 282 Occ=0.000000D+00 E= 3.783186D+00
MO Center= -3.6D-02, 3.7D-01, 4.4D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -12.260465 6 C s 126 11.720325 5 C s
97 -7.202415 4 C s 184 7.192244 7 C s
68 6.966046 3 C s 213 -5.725815 8 C s
99 4.202630 4 C py 157 -4.216615 6 C py
72 -4.015849 3 C s 186 3.925273 7 C py
Vector 283 Occ=0.000000D+00 E= 3.826136D+00
MO Center= -9.1D-02, 5.5D-01, -1.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.511321 8 C s 68 -5.196773 3 C s
184 -4.869907 7 C s 340 -4.197828 15 H s
330 3.937167 14 H s 217 -3.903195 8 C s
39 -3.551456 2 O s 155 3.088964 6 C s
10 2.874163 1 C s 70 2.827585 3 C py
Vector 284 Occ=0.000000D+00 E= 3.851439D+00
MO Center= -1.2D+00, 9.1D-01, -6.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.761395 2 O s 72 5.580807 3 C s
68 5.093713 3 C s 155 -5.107953 6 C s
184 5.035359 7 C s 213 -5.042443 8 C s
126 4.987125 5 C s 97 -4.415768 4 C s
70 -4.060594 3 C py 242 -3.977482 9 O s
Vector 285 Occ=0.000000D+00 E= 3.861244D+00
MO Center= -2.2D-01, 3.4D-01, -8.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.242951 3 C s 213 -6.247027 8 C s
155 -5.448973 6 C s 126 5.400049 5 C s
184 5.233800 7 C s 97 -4.533079 4 C s
72 3.985846 3 C s 39 3.512503 2 O s
214 -3.067830 8 C px 70 -2.930380 3 C py
Vector 286 Occ=0.000000D+00 E= 3.894163D+00
MO Center= 1.3D-01, -3.2D-01, 3.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.814430 8 C s 126 -5.546261 5 C s
68 -5.279178 3 C s 70 4.890036 3 C py
97 4.838821 4 C s 155 4.671422 6 C s
217 4.048316 8 C s 184 -3.970906 7 C s
274 -3.340261 10 S s 39 -3.267336 2 O s
Vector 287 Occ=0.000000D+00 E= 3.901575D+00
MO Center= 1.3D+00, -2.2D+00, 1.6D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.698579 8 C s 159 6.419077 6 C s
184 4.726335 7 C s 217 -4.743801 8 C s
68 4.327833 3 C s 97 -4.059813 4 C s
155 -3.454848 6 C s 126 3.248498 5 C s
101 -2.857747 4 C s 74 -2.392819 3 C py
Vector 288 Occ=0.000000D+00 E= 3.918278D+00
MO Center= 3.7D-01, -1.6D-01, 4.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.512910 5 C s 267 -2.460098 10 S s
157 -1.754997 6 C py 159 1.737345 6 C s
160 1.739668 6 C px 274 -1.558086 10 S s
161 -1.523116 6 C py 266 -1.368965 10 S s
231 -1.293868 8 C dyz 144 1.126768 5 C dyz
Vector 289 Occ=0.000000D+00 E= 3.927724D+00
MO Center= 3.7D-01, -4.8D-01, 4.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.738146 10 S s 68 3.003348 3 C s
266 2.428640 10 S s 184 1.928524 7 C s
159 -1.849416 6 C s 213 -1.737395 8 C s
14 -1.562343 1 C s 160 -1.492070 6 C px
157 1.456886 6 C py 228 1.385685 8 C dxy
Vector 290 Occ=0.000000D+00 E= 3.953994D+00
MO Center= 5.5D-01, -3.7D-01, 4.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.822505 8 C s 217 3.618839 8 C s
184 -3.468141 7 C s 14 -2.710078 1 C s
155 2.627798 6 C s 122 2.574144 5 C s
143 2.504041 5 C dyy 98 -2.346967 4 C px
274 -2.290545 10 S s 156 -2.269585 6 C px
Vector 291 Occ=0.000000D+00 E= 3.967438D+00
MO Center= -2.6D+00, 1.8D+00, -1.5D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.224636 8 C s 159 -1.013220 6 C s
161 -0.772533 6 C py 199 -0.753383 7 C dxy
274 -0.713388 10 S s 185 -0.687801 7 C px
160 0.658938 6 C px 103 -0.644051 4 C py
305 -0.644413 11 H pz 314 0.595294 12 H py
Vector 292 Occ=0.000000D+00 E= 3.978412D+00
MO Center= -2.1D-01, 3.9D-01, 1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.832977 3 C s 213 -9.012741 8 C s
155 -6.852646 6 C s 184 6.800246 7 C s
97 -6.731265 4 C s 126 6.111763 5 C s
70 -4.643413 3 C py 214 -4.294408 8 C px
242 -3.780222 9 O s 186 3.657629 7 C py
Vector 293 Occ=0.000000D+00 E= 3.990205D+00
MO Center= -4.5D-01, -2.2D-01, -8.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 3.818117 8 C py 126 3.340823 5 C s
10 3.089286 1 C s 184 3.085512 7 C s
70 2.911639 3 C py 155 -2.803467 6 C s
97 -2.157469 4 C s 185 -2.009939 7 C px
14 1.988245 1 C s 274 -1.801923 10 S s
Vector 294 Occ=0.000000D+00 E= 4.027827D+00
MO Center= 8.1D-02, -4.3D-01, 3.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.389116 5 C s 155 -3.592070 6 C s
242 3.088193 9 O s 97 -2.863103 4 C s
127 -2.135056 5 C px 266 2.042710 10 S s
170 1.966333 6 C dxy 172 1.803163 6 C dyy
199 1.776693 7 C dxy 267 1.783716 10 S s
Vector 295 Occ=0.000000D+00 E= 4.087733D+00
MO Center= -2.7D+00, 1.5D+00, -1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.102376 10 S s 217 1.007662 8 C s
160 0.815417 6 C px 323 -0.774719 13 H px
161 -0.679131 6 C py 326 0.652094 13 H px
68 0.634932 3 C s 318 -0.635686 12 H pz
267 -0.606751 10 S s 188 0.603176 7 C s
Vector 296 Occ=0.000000D+00 E= 4.101289D+00
MO Center= -4.6D-01, 7.8D-01, -2.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.274423 3 C s 155 6.243845 6 C s
68 -5.682498 3 C s 213 5.577631 8 C s
184 -4.894465 7 C s 217 -4.885599 8 C s
126 -3.846207 5 C s 97 3.598938 4 C s
101 3.599017 4 C s 188 -3.475932 7 C s
Vector 297 Occ=0.000000D+00 E= 4.121868D+00
MO Center= 6.1D-01, 9.9D-01, 4.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -9.192481 8 C s 68 8.986641 3 C s
155 -8.579917 6 C s 184 7.498711 7 C s
126 6.584634 5 C s 97 -5.876074 4 C s
70 -3.887567 3 C py 72 3.382625 3 C s
215 -3.164914 8 C py 83 -3.009508 3 C dxy
Vector 298 Occ=0.000000D+00 E= 4.125824D+00
MO Center= 3.9D-01, 8.6D-01, 3.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.773633 3 C s 155 -8.635260 6 C s
213 -8.491815 8 C s 184 7.517876 7 C s
126 6.407691 5 C s 97 -5.879105 4 C s
70 -3.463017 3 C py 215 -2.923726 8 C py
83 -2.894536 3 C dxy 99 2.688456 4 C py
Vector 299 Occ=0.000000D+00 E= 4.161771D+00
MO Center= 6.4D-01, -6.5D-01, 3.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.716867 3 C s 213 -4.506801 8 C s
155 -4.402634 6 C s 184 3.725375 7 C s
126 3.282558 5 C s 97 -2.790366 4 C s
70 -1.984001 3 C py 99 1.505008 4 C py
186 1.505469 7 C py 214 -1.502455 8 C px
Vector 300 Occ=0.000000D+00 E= 4.172695D+00
MO Center= 7.5D-01, 2.1D-01, 4.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.983920 6 C px 274 -0.764814 10 S s
267 -0.714945 10 S s 266 -0.628396 10 S s
355 0.627211 16 H pz 217 0.622937 8 C s
335 -0.583546 14 H pz 72 -0.558372 3 C s
338 0.552730 14 H pz 75 0.539109 3 C pz
Vector 301 Occ=0.000000D+00 E= 4.192257D+00
MO Center= -8.3D-01, 1.0D+00, -4.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.369029 3 C s 155 -3.336859 6 C s
97 -2.998070 4 C s 64 -2.617016 3 C s
126 2.371190 5 C s 151 2.249199 6 C s
274 -2.189206 10 S s 72 2.109296 3 C s
180 -2.096324 7 C s 184 1.983548 7 C s
Vector 302 Occ=0.000000D+00 E= 4.225877D+00
MO Center= -4.1D-01, 5.6D-01, -2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.004420 4 C s 184 -8.902715 7 C s
155 6.958437 6 C s 126 -6.087343 5 C s
68 -5.287653 3 C s 213 5.027509 8 C s
114 -4.282435 4 C dyy 330 4.214813 14 H s
93 -3.423463 4 C s 340 -2.989603 15 H s
Vector 303 Occ=0.000000D+00 E= 4.243555D+00
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.926976 4 C s 126 -1.819052 5 C s
68 -1.786498 3 C s 10 -1.585405 1 C s
340 -1.559201 15 H s 184 -1.531108 7 C s
155 1.324838 6 C s 159 1.253272 6 C s
114 -1.206415 4 C dyy 330 1.149288 14 H s
Vector 304 Occ=0.000000D+00 E= 4.261378D+00
MO Center= -3.2D-01, 1.8D-01, -1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.524495 5 C s 97 -6.497977 4 C s
155 -6.029194 6 C s 184 4.796601 7 C s
159 4.359862 6 C s 213 -3.646846 8 C s
68 2.752742 3 C s 217 -2.718148 8 C s
122 -2.670905 5 C s 99 2.155422 4 C py
Vector 305 Occ=0.000000D+00 E= 4.275468D+00
MO Center= -6.6D-01, 5.8D-01, -3.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.945977 5 C s 97 -4.728757 4 C s
155 -3.656100 6 C s 122 -3.393124 5 C s
340 3.383587 15 H s 68 3.279287 3 C s
350 -3.178704 16 H s 201 2.737560 7 C dyy
213 -2.619338 8 C s 140 -2.525907 5 C dxx
Vector 306 Occ=0.000000D+00 E= 4.289528D+00
MO Center= 6.4D-02, -7.6D-02, 1.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.832434 6 C s 217 -4.263880 8 C s
242 -2.981293 9 O s 267 -2.867145 10 S s
184 2.809544 7 C s 266 -2.755867 10 S s
72 2.588849 3 C s 74 -2.474304 3 C py
155 -2.376095 6 C s 68 -2.279269 3 C s
Vector 307 Occ=0.000000D+00 E= 4.305203D+00
MO Center= -1.2D+00, 7.2D-01, -7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.795129 8 C s 159 -4.763474 6 C s
97 4.458178 4 C s 126 -4.271106 5 C s
72 -3.463076 3 C s 350 2.602053 16 H s
330 2.545837 14 H s 114 -2.508248 4 C dyy
188 2.492404 7 C s 122 2.453047 5 C s
Vector 308 Occ=0.000000D+00 E= 4.322546D+00
MO Center= 1.1D+00, -1.8D-01, 9.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.541072 7 C s 97 -4.860273 4 C s
68 3.809447 3 C s 213 -3.365153 8 C s
266 3.103637 10 S s 267 3.062699 10 S s
161 2.514665 6 C py 159 2.497369 6 C s
340 -2.257704 15 H s 128 2.228955 5 C py
Vector 309 Occ=0.000000D+00 E= 4.359333D+00
MO Center= 4.5D-01, -6.6D-02, 3.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.182668 6 C s 126 7.714069 5 C s
184 6.519462 7 C s 97 -5.697478 4 C s
213 -5.283691 8 C s 180 -4.803791 7 C s
93 4.694922 4 C s 122 -4.662737 5 C s
72 4.633864 3 C s 151 4.580554 6 C s
Vector 310 Occ=0.000000D+00 E= 4.395655D+00
MO Center= -2.9D-01, -4.4D-02, -1.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.561732 6 C s 217 4.224774 8 C s
159 -3.911584 6 C s 39 3.753456 2 O s
70 -2.917923 3 C py 213 -2.843537 8 C s
184 -2.529061 7 C s 72 -2.372700 3 C s
185 -2.252661 7 C px 340 -2.253858 15 H s
Vector 311 Occ=0.000000D+00 E= 4.428190D+00
MO Center= -1.8D+00, 1.0D+00, -9.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.405753 1 C s 155 3.938822 6 C s
72 3.458236 3 C s 39 -3.123162 2 O s
43 -3.097859 2 O s 14 2.643746 1 C s
126 -2.449286 5 C s 215 2.377558 8 C py
101 2.095296 4 C s 70 1.901172 3 C py
Vector 312 Occ=0.000000D+00 E= 4.468069D+00
MO Center= 2.3D-01, 1.2D-01, 2.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.347201 4 C s 217 -5.788716 8 C s
68 -5.711815 3 C s 72 5.731877 3 C s
155 -3.407240 6 C s 93 -3.370501 4 C s
201 3.097952 7 C dyy 340 -3.084872 15 H s
188 -3.054800 7 C s 350 -2.893553 16 H s
Vector 313 Occ=0.000000D+00 E= 4.490344D+00
MO Center= 7.9D-01, 1.1D+00, 5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -5.756691 5 C py 98 5.692354 4 C px
184 -5.108483 7 C s 70 4.857524 3 C py
72 -3.828184 3 C s 100 3.641511 4 C pz
157 -3.575646 6 C py 156 -3.536182 6 C px
185 -3.112239 7 C px 99 -2.889231 4 C py
Vector 314 Occ=0.000000D+00 E= 4.553532D+00
MO Center= -6.6D-02, -4.9D-01, -6.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.633507 8 C s 340 -5.071277 15 H s
142 4.477229 5 C dxz 72 4.301351 3 C s
159 -4.204183 6 C s 114 -3.848537 4 C dyy
330 3.847759 14 H s 141 3.375655 5 C dxy
101 3.298548 4 C s 185 3.234156 7 C px
Vector 315 Occ=0.000000D+00 E= 4.586358D+00
MO Center= 3.3D-01, -1.1D-02, 2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 4.438113 14 H s 114 -3.864401 4 C dyy
155 3.826809 6 C s 72 -3.478333 3 C s
170 -3.158544 6 C dxy 340 -3.147358 15 H s
215 3.103189 8 C py 69 2.844881 3 C px
185 -2.822976 7 C px 83 -2.793823 3 C dxy
Vector 316 Occ=0.000000D+00 E= 4.646789D+00
MO Center= -1.4D+00, 1.1D+00, -8.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.288516 8 C s 70 3.817633 3 C py
83 3.824100 3 C dxy 10 3.675257 1 C s
228 3.048026 8 C dxy 215 2.984565 8 C py
230 -2.952813 8 C dyy 72 2.594698 3 C s
170 -2.501722 6 C dxy 198 2.452717 7 C dxx
Vector 317 Occ=0.000000D+00 E= 4.725879D+00
MO Center= -6.9D-01, 1.0D+00, -3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.494235 3 C s 83 -4.873626 3 C dxy
230 4.759982 8 C dyy 93 4.425481 4 C s
122 -4.049647 5 C s 98 3.881430 4 C px
209 3.880750 8 C s 97 -3.791604 4 C s
128 -3.635789 5 C py 64 -3.615652 3 C s
Vector 318 Occ=0.000000D+00 E= 4.879257D+00
MO Center= 4.2D-01, 5.7D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.283714 3 C s 217 -5.921013 8 C s
97 4.732446 4 C s 159 3.513343 6 C s
188 -3.331958 7 C s 184 -3.187600 7 C s
350 2.938335 16 H s 83 2.721109 3 C dxy
160 -2.402012 6 C px 74 -2.375832 3 C py
Vector 319 Occ=0.000000D+00 E= 4.931483D+00
MO Center= 2.8D-01, 6.1D-02, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.513330 15 H s 68 3.589390 3 C s
142 -3.461618 5 C dxz 141 -3.094461 5 C dxy
330 -2.817222 14 H s 114 2.512683 4 C dyy
126 -2.328340 5 C s 43 -2.310203 2 O s
213 2.146359 8 C s 155 -2.121288 6 C s
Vector 320 Occ=0.000000D+00 E= 5.131087D+00
MO Center= 4.1D-01, 2.1D-02, 2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.726424 6 C s 217 -3.498285 8 C s
74 -2.558575 3 C py 161 2.330481 6 C py
103 2.298680 4 C py 68 2.279041 3 C s
201 2.259725 7 C dyy 274 2.208913 10 S s
170 2.082012 6 C dxy 190 -2.003590 7 C py
Vector 321 Occ=0.000000D+00 E= 5.171279D+00
MO Center= -2.6D+00, 1.6D+00, -1.5D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.186229 1 C pz 22 -1.100335 1 C dyz
72 -1.090656 3 C s 310 -0.835996 12 H s
325 0.725635 13 H pz 320 0.689224 13 H s
19 0.637679 1 C dxy 217 0.636435 8 C s
7 -0.624503 1 C px 313 -0.587448 12 H px
Vector 322 Occ=0.000000D+00 E= 5.207554D+00
MO Center= -1.5D+00, 2.0D+00, -9.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.493844 3 C s 38 1.281921 2 O pz
42 -1.030915 2 O pz 217 -1.029499 8 C s
34 -1.001514 2 O pz 188 -0.746430 7 C s
75 -0.728377 3 C pz 36 -0.705489 2 O px
160 -0.689344 6 C px 213 0.681503 8 C s
Vector 323 Occ=0.000000D+00 E= 5.230177D+00
MO Center= -2.4D+00, 2.1D+00, -1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.715685 3 C py 39 -1.612605 2 O s
8 -1.513904 1 C py 213 1.414471 8 C s
300 1.164872 11 H s 68 -1.133613 3 C s
215 1.129381 8 C py 16 1.006554 1 C py
304 -0.888405 11 H py 19 0.829074 1 C dxy
Vector 324 Occ=0.000000D+00 E= 5.234922D+00
MO Center= 3.5D-01, -3.5D-01, 2.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.870062 3 C s 217 -2.580417 8 C s
188 -1.808655 7 C s 182 -1.434876 7 C py
219 -1.439219 8 C py 101 1.390728 4 C s
131 1.292795 5 C px 211 -1.208591 8 C py
94 -1.197670 4 C px 112 1.133958 4 C dxy
Vector 325 Occ=0.000000D+00 E= 5.301953D+00
MO Center= -1.8D-01, 6.1D-01, -6.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.158434 3 C s 217 -2.929107 8 C s
114 2.816430 4 C dyy 142 -2.206405 5 C dxz
340 2.198663 15 H s 330 -2.063321 14 H s
140 -2.025571 5 C dxx 83 1.922849 3 C dxy
188 -1.859064 7 C s 93 1.597693 4 C s
Vector 326 Occ=0.000000D+00 E= 5.308012D+00
MO Center= -1.1D+00, 1.6D-02, -7.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.471916 3 C s 217 -2.138976 8 C s
114 1.976272 4 C dyy 83 1.611945 3 C dxy
142 -1.615489 5 C dxz 340 1.519154 15 H s
213 1.455844 8 C s 330 -1.462492 14 H s
184 -1.391057 7 C s 140 -1.334231 5 C dxx
Vector 327 Occ=0.000000D+00 E= 5.362799D+00
MO Center= 3.4D-01, 1.3D-02, 2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.976866 3 C s 217 -3.311192 8 C s
124 2.602643 5 C py 112 2.053078 4 C dxy
188 -2.001947 7 C s 153 1.875794 6 C py
94 -1.799357 4 C px 97 -1.743603 4 C s
181 1.731934 7 C px 101 1.714176 4 C s
Vector 328 Occ=0.000000D+00 E= 5.627975D+00
MO Center= -1.6D+00, 1.3D-03, -1.0D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.230922 3 C py 72 3.503364 3 C s
215 3.274082 8 C py 217 -3.009957 8 C s
10 2.863365 1 C s 43 -2.280491 2 O s
159 2.085188 6 C s 99 -1.902234 4 C py
228 1.887355 8 C dxy 185 -1.862372 7 C px
Vector 329 Occ=0.000000D+00 E= 5.718432D+00
MO Center= -1.4D+00, 1.4D+00, -8.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.376778 4 C s 215 -3.439162 8 C py
69 -3.253942 3 C px 126 -3.016728 5 C s
184 -2.606505 7 C s 185 2.199143 7 C px
71 -2.145739 3 C pz 155 2.048494 6 C s
213 1.895511 8 C s 98 -1.822584 4 C px
Vector 330 Occ=0.000000D+00 E= 6.086501D+00
MO Center= -1.2D+00, 1.8D+00, -7.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.869991 8 C s 97 3.375583 4 C s
83 2.734292 3 C dxy 70 2.710650 3 C py
184 -2.697627 7 C s 68 -2.520063 3 C s
214 2.300889 8 C px 126 -1.937444 5 C s
159 1.824024 6 C s 86 1.743156 3 C dyz
Vector 331 Occ=0.000000D+00 E= 6.485870D+00
MO Center= -1.6D+00, -4.5D-01, -1.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.649471 4 C s 68 4.517699 3 C s
184 4.282036 7 C s 72 -3.837517 3 C s
155 -3.656013 6 C s 126 3.296768 5 C s
217 3.311998 8 C s 213 -3.285140 8 C s
229 -3.012431 8 C dxz 83 -2.949426 3 C dxy
Vector 332 Occ=0.000000D+00 E= 7.049782D+00
MO Center= -1.9D+00, -5.7D-01, -1.2D+00, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 1.561818 9 O dyz 251 -0.921281 9 O dxy
260 -0.822974 9 O dyz 257 0.476228 9 O dxy
159 0.458938 6 C s 231 0.442255 8 C dyz
10 0.438211 1 C s 217 -0.362298 8 C s
252 -0.349680 9 O dxz 14 0.336231 1 C s
Vector 333 Occ=0.000000D+00 E= 7.121321D+00
MO Center= -1.4D+00, 1.8D+00, -9.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.593042 2 O dyz 57 -1.039683 2 O dyz
48 -0.983904 2 O dxy 72 0.739388 3 C s
54 0.619670 2 O dxy 213 -0.616378 8 C s
28 0.566419 1 C dyz 217 -0.488516 8 C s
70 -0.457456 3 C py 39 0.419321 2 O s
Vector 334 Occ=0.000000D+00 E= 7.192696D+00
MO Center= -1.9D+00, -6.0D-01, -1.2D+00, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.870977 1 C s 230 1.739670 8 C dyy
83 -1.697634 3 C dxy 228 -1.339309 8 C dxy
64 -1.107167 3 C s 97 -1.090844 4 C s
43 -1.058699 2 O s 198 -1.043158 7 C dxx
68 1.027653 3 C s 86 -1.026105 3 C dyz
Vector 335 Occ=0.000000D+00 E= 7.199678D+00
MO Center= -1.4D+00, 1.8D+00, -9.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.966758 2 O dxz 47 -0.813787 2 O dxx
52 0.797610 2 O dzz 55 -0.673520 2 O dxz
86 0.583991 3 C dyz 58 -0.580135 2 O dzz
53 0.570041 2 O dxx 70 -0.421566 3 C py
254 0.420509 9 O dyz 26 -0.379570 1 C dxz
Vector 336 Occ=0.000000D+00 E= 7.285765D+00
MO Center= -1.8D+00, -1.5D-01, -1.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -0.803682 9 O dzz 250 0.777718 9 O dxx
252 -0.694798 9 O dxz 261 0.596132 9 O dzz
256 -0.558583 9 O dxx 51 -0.501186 2 O dyz
258 0.502133 9 O dxz 227 -0.453407 8 C dxx
254 -0.450308 9 O dyz 86 0.411793 3 C dyz
Vector 337 Occ=0.000000D+00 E= 7.319242D+00
MO Center= -1.4D+00, 2.0D+00, -8.6D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.404851 2 O s 97 -2.523498 4 C s
41 -1.749027 2 O py 93 1.600907 4 C s
84 -1.558994 3 C dxz 82 -1.459602 3 C dxx
64 -1.311204 3 C s 114 1.209528 4 C dyy
69 1.190767 3 C px 126 1.184892 5 C s
Vector 338 Occ=0.000000D+00 E= 7.516530D+00
MO Center= -1.9D+00, -3.7D-01, -1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.197626 3 C s 228 2.068067 8 C dxy
215 -1.479951 8 C py 231 1.374480 8 C dyz
10 -1.062819 1 C s 251 -1.026896 9 O dxy
83 0.978220 3 C dxy 257 0.960948 9 O dxy
69 -0.935307 3 C px 244 0.899939 9 O py
Vector 339 Occ=0.000000D+00 E= 7.622245D+00
MO Center= -1.8D+00, 1.7D-01, -1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.697610 9 O s 184 -4.183415 7 C s
68 -3.183262 3 C s 214 3.113419 8 C px
155 2.192707 6 C s 97 2.075251 4 C s
213 2.051291 8 C s 227 -2.036856 8 C dxx
216 2.022282 8 C pz 180 1.957011 7 C s
Vector 340 Occ=0.000000D+00 E= 7.699455D+00
MO Center= -1.5D+00, 1.6D+00, -9.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.123147 9 O s 39 -2.809602 2 O s
85 2.245244 3 C dyy 209 -2.159618 8 C s
68 -2.138937 3 C s 184 -2.100577 7 C s
213 2.101355 8 C s 97 1.988817 4 C s
230 -1.848842 8 C dyy 214 1.677047 8 C px
Vector 341 Occ=0.000000D+00 E= 7.746585D+00
MO Center= -1.5D+00, 1.6D+00, -9.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.002896 9 O s 213 -4.968052 8 C s
68 4.885986 3 C s 184 4.135047 7 C s
39 3.774996 2 O s 70 -3.763934 3 C py
214 -3.443050 8 C px 97 -3.339576 4 C s
64 -2.470950 3 C s 155 -2.429383 6 C s
Vector 342 Occ=0.000000D+00 E= 8.763359D+00
MO Center= 8.2D-01, -1.7D-03, 5.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.039292 6 C s 122 3.964785 5 C s
93 2.948310 4 C s 155 2.872803 6 C s
126 2.839453 5 C s 180 2.819984 7 C s
68 2.424488 3 C s 184 2.002377 7 C s
163 -1.863672 6 C dxx 168 -1.869794 6 C dzz
Vector 343 Occ=0.000000D+00 E= 8.880176D+00
MO Center= 2.1D-01, 4.1D-01, 1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.329754 4 C s 68 4.297403 3 C s
180 -3.388402 7 C s 155 -3.029708 6 C s
64 2.899472 3 C s 72 2.742178 3 C s
151 -2.741106 6 C s 97 2.329669 4 C s
108 -1.872752 4 C dyy 110 -1.865259 4 C dzz
Vector 344 Occ=0.000000D+00 E= 8.924149D+00
MO Center= -3.1D-01, -2.0D-02, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 4.796404 8 C s 68 3.817319 3 C s
213 3.328093 8 C s 64 2.877843 3 C s
122 -2.785595 5 C s 180 2.561658 7 C s
184 2.290785 7 C s 221 -2.170402 8 C dxx
224 -2.163896 8 C dyy 226 -2.166649 8 C dzz
Vector 345 Occ=0.000000D+00 E= 8.972567D+00
MO Center= -2.5D+00, 1.9D+00, -1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.358204 1 C s 6 5.344805 1 C s
27 -3.241432 1 C dyy 18 -3.165959 1 C dxx
21 -3.145990 1 C dyy 23 -3.156750 1 C dzz
29 -3.116593 1 C dzz 24 -3.055100 1 C dxx
43 -2.107848 2 O s 14 1.933319 1 C s
Vector 346 Occ=0.000000D+00 E= 9.076223D+00
MO Center= 1.1D-01, 1.8D-01, 9.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.739509 8 C s 126 5.068166 5 C s
68 -4.551258 3 C s 122 3.312120 5 C s
209 3.084597 8 C s 155 -2.689144 6 C s
10 -2.231987 1 C s 151 -2.154937 6 C s
184 -2.081397 7 C s 227 -2.010824 8 C dxx
Vector 347 Occ=0.000000D+00 E= 9.114508D+00
MO Center= 2.3D-01, 1.0D-01, 1.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.450185 6 C s 97 5.384492 4 C s
184 5.399279 7 C s 68 -4.601285 3 C s
155 -4.183522 6 C s 217 -3.456642 8 C s
180 3.200625 7 C s 93 2.910437 4 C s
151 -2.519145 6 C s 64 -2.383652 3 C s
Vector 348 Occ=0.000000D+00 E= 9.214946D+00
MO Center= 3.4D-01, 2.0D-01, 2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.437348 4 C s 126 7.222460 5 C s
213 -7.092369 8 C s 68 6.874241 3 C s
155 -6.702696 6 C s 184 6.616705 7 C s
159 2.571299 6 C s 122 2.265934 5 C s
93 -2.114882 4 C s 217 -1.977123 8 C s
Vector 349 Occ=0.000000D+00 E= 1.249278D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 5.259625 10 S s 267 4.533136 10 S s
264 -3.194049 10 S s 160 -3.057019 6 C px
274 2.962758 10 S s 161 2.639781 6 C py
287 -2.522026 10 S dxx 290 -2.519696 10 S dyy
292 -2.520181 10 S dzz 217 -2.447414 8 C s
Vector 350 Occ=0.000000D+00 E= 1.750578D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.391179 7 C s 273 -1.282294 10 S pz
270 1.123072 10 S pz 72 1.100511 3 C s
280 0.914986 10 S pz 217 -0.878774 8 C s
157 0.867579 6 C py 156 0.839372 6 C px
185 0.821062 7 C px 128 0.772510 5 C py
Vector 351 Occ=0.000000D+00 E= 1.761070D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.623919 5 C s 274 -1.324276 10 S s
217 1.188862 8 C s 271 1.049762 10 S px
160 1.017267 6 C px 97 -0.966942 4 C s
268 -0.912399 10 S px 272 0.894992 10 S py
72 -0.873558 3 C s 157 -0.864394 6 C py
Vector 352 Occ=0.000000D+00 E= 1.788752D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.531638 7 C s 155 -3.058509 6 C s
126 2.957260 5 C s 159 -2.875711 6 C s
213 -2.385356 8 C s 217 1.950580 8 C s
97 -1.845866 4 C s 156 1.834698 6 C px
157 -1.687979 6 C py 186 1.683697 7 C py
Vector 353 Occ=0.000000D+00 E= 1.799965D+01
MO Center= -1.5D+00, 1.4D+00, -9.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 6.521820 2 O s 39 6.305051 2 O s
238 3.795745 9 O s 242 3.456706 9 O s
50 -2.891290 2 O dyy 47 -2.857259 2 O dxx
52 -2.867763 2 O dzz 53 -2.539102 2 O dxx
58 -2.502182 2 O dzz 56 -2.426122 2 O dyy
Vector 354 Occ=0.000000D+00 E= 1.814269D+01
MO Center= -1.8D+00, 8.0D-03, -1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.658282 9 O s 238 6.327873 9 O s
213 4.875125 8 C s 39 -4.761168 2 O s
68 -4.447549 3 C s 184 -3.888666 7 C s
35 -3.636450 2 O s 214 3.076712 8 C px
97 3.049692 4 C s 72 -3.006839 3 C s
Vector 355 Occ=0.000000D+00 E= 3.489148D+01
MO Center= 4.1D-01, 1.0D-01, 2.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.317359 5 C s 126 3.215790 5 C s
180 3.174402 7 C s 68 3.107241 3 C s
213 3.113983 8 C s 184 2.939276 7 C s
93 2.737542 4 C s 10 2.629182 1 C s
97 2.521358 4 C s 151 2.254940 6 C s
Vector 356 Occ=0.000000D+00 E= 3.550966D+01
MO Center= -2.4D+00, 1.7D+00, -1.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.647296 1 C s 6 4.584884 1 C s
2 -4.365079 1 C s 27 -3.348346 1 C dyy
29 -3.234904 1 C dzz 24 -3.185525 1 C dxx
18 -2.671337 1 C dxx 21 -2.677866 1 C dyy
23 -2.679814 1 C dzz 1 2.444986 1 C s
Vector 357 Occ=0.000000D+00 E= 3.595684D+01
MO Center= 5.6D-01, -2.1D-01, 3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.792438 5 C s 184 -4.716462 7 C s
122 4.040912 5 C s 180 -4.016338 7 C s
118 -3.165735 5 C s 176 3.086069 7 C s
72 2.669784 3 C s 10 -2.514585 1 C s
201 2.420001 7 C dyy 140 -2.366885 5 C dxx
Vector 358 Occ=0.000000D+00 E= 3.601585D+01
MO Center= -2.0D-01, 5.4D-01, -9.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.945684 8 C s 97 -5.087644 4 C s
93 -3.963331 4 C s 209 3.693061 8 C s
184 -3.454245 7 C s 205 -3.255822 8 C s
89 3.112048 4 C s 126 3.055307 5 C s
114 2.596316 4 C dyy 227 -2.557006 8 C dxx
Vector 359 Occ=0.000000D+00 E= 3.625880D+01
MO Center= -1.3D-01, 6.7D-01, -5.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.563220 3 C s 159 -6.044581 6 C s
64 4.212671 3 C s 155 3.884056 6 C s
60 -3.840803 3 C s 97 -3.414326 4 C s
217 3.345464 8 C s 85 -3.316383 3 C dyy
74 3.059209 3 C py 82 -3.038789 3 C dxx
Vector 360 Occ=0.000000D+00 E= 3.632279D+01
MO Center= 5.8D-01, -2.4D-01, 3.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.191374 6 C s 151 4.959627 6 C s
72 -3.659161 3 C s 147 -3.654183 6 C s
217 3.634631 8 C s 159 -2.704274 6 C s
209 -2.660470 8 C s 172 -2.571417 6 C dyy
169 -2.500475 6 C dxx 93 -2.458392 4 C s
Vector 361 Occ=0.000000D+00 E= 3.666563D+01
MO Center= 7.0D-02, 1.7D-01, 5.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.216315 8 C s 97 4.389292 4 C s
184 -4.145982 7 C s 68 -4.085313 3 C s
126 -3.549288 5 C s 155 3.224215 6 C s
159 -3.237783 6 C s 93 2.999099 4 C s
209 2.852255 8 C s 180 -2.712586 7 C s
Vector 362 Occ=0.000000D+00 E= 6.775794D+01
MO Center= -1.8D+00, 1.9D-01, -1.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.578291 9 O s 238 4.224365 9 O s
39 3.659326 2 O s 234 -3.623873 9 O s
35 2.962700 2 O s 31 -2.448200 2 O s
233 2.254877 9 O s 213 2.225753 8 C s
261 -2.214133 9 O dzz 256 -2.202350 9 O dxx
Vector 363 Occ=0.000000D+00 E= 6.852770D+01
MO Center= -1.5D+00, 1.3D+00, -9.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.311925 2 O s 242 -5.622704 9 O s
213 -5.177139 8 C s 68 4.969556 3 C s
35 4.254000 2 O s 184 4.103190 7 C s
31 -3.679208 2 O s 70 -3.503267 3 C py
72 3.368476 3 C s 97 -3.268645 4 C s
Vector 364 Occ=0.000000D+00 E= 1.947623D+02
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 1.950479 10 S s 264 -1.742753 10 S s
262 -1.553833 10 S s 266 1.199227 10 S s
267 1.059159 10 S s 265 0.835858 10 S s
160 -0.741952 6 C px 274 0.728676 10 S s
161 0.640923 6 C py 287 -0.609245 10 S dxx
center of mass
--------------
x = 0.05370962 y = -0.04993561 z = 0.01204358
moments of inertia (a.u.)
------------------
1849.870491975491 898.747858482696 -929.392833564617
898.747858482696 2130.728858177579 508.863885509651
-929.392833564617 508.863885509651 2847.266450856215
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -41.000000 -41.000000 81.000000
1 1 0 0 0.420843 0.238482 0.238482 -0.056122
1 0 1 0 0.635901 0.372774 0.372774 -0.109647
1 0 0 1 0.594007 0.416917 0.416917 -0.239827
2 2 0 0 -65.876068 -454.190243 -454.190243 842.504419
2 1 1 0 1.982197 241.113276 241.113276 -480.244355
2 1 0 1 -6.952250 -254.397422 -254.397422 501.842594
2 0 2 0 -59.749192 -379.935733 -379.935733 700.122275
2 0 1 1 -0.907417 137.517770 137.517770 -275.942957
2 0 0 2 -57.852632 -184.955366 -184.955366 312.058101
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 17
No. of electrons : 82
Alpha electrons : 41
Beta electrons : 41
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 368
number of shells: 156
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 17.0 434
S 1.00 88 21.0 590
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 844
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000095 -0.000088 -0.000286
2 O -2.578563 4.067328 -1.612819 -0.000125 -0.000100 0.000246
3 C -1.165469 2.065149 -0.672559 -0.000140 0.000255 0.000048
4 C 0.932919 2.786513 0.707601 0.000183 0.000151 0.000123
5 C 2.625293 1.034758 1.748128 0.000259 0.000039 0.000020
6 C 2.153065 -1.515375 1.321673 0.000027 -0.000035 -0.000104
7 C 0.063741 -2.290975 -0.061720 0.000179 0.000260 0.000219
8 C -1.751798 -0.578850 -1.120120 -0.000295 0.000001 0.000087
9 O -3.662766 -1.336431 -2.363683 -0.000012 0.000164 0.000435
10 S 4.432132 -3.790095 2.473606 0.000043 -0.000096 -0.000008
11 H -5.629561 5.565445 -3.272623 0.000012 -0.000100 -0.000128
12 H -6.282248 2.671815 -1.662696 -0.000186 -0.000076 -0.000297
13 H -4.714786 2.590126 -4.591728 0.000142 -0.000028 -0.000151
14 H 1.244506 4.792469 0.981353 0.000040 -0.000046 0.000059
15 H 4.222406 1.647904 2.861393 0.000085 -0.000051 0.000018
16 H -0.259291 -4.274437 -0.439925 -0.000092 -0.000033 0.000018
17 H 2.821548 -5.319763 3.709877 -0.000025 -0.000216 -0.000300
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 71.00 |
----------------------------------------
| WALL | 0.04 | 71.07 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -819.79163034 -3.0D-06 0.00044 0.00016 0.00050 0.00154 3485.3
ok ok ok ok
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -819.79163034 -3.0D-06 0.00044 0.00016 0.00050 0.00154 3485.3
ok ok ok ok
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.60961001 1.94065361 -1.51072791
2 O 8.0000 -1.36451680 2.15233718 -0.85346722
3 C 6.0000 -0.61673986 1.09283003 -0.35590289
4 C 6.0000 0.49367934 1.47455906 0.37444617
5 C 6.0000 1.38924517 0.54757034 0.92506932
6 C 6.0000 1.13935313 -0.80190186 0.69939917
7 C 6.0000 0.03373020 -1.21233197 -0.03266060
8 C 6.0000 -0.92701177 -0.30631414 -0.59274196
9 O 8.0000 -1.93825217 -0.70720896 -1.25080717
10 S 16.0000 2.34538365 -2.00563203 1.30897593
11 H 1.0000 -2.97903552 2.94510709 -1.73179753
12 H 1.0000 -3.32442280 1.41386383 -0.87986086
13 H 1.0000 -2.49495757 1.37063601 -2.42983797
14 H 1.0000 0.65856442 2.53606577 0.51930947
15 H 1.0000 2.23440104 0.87203334 1.51418419
16 H 1.0000 -0.13721083 -2.26193479 -0.23279837
17 H 1.0000 1.49309916 -2.81509752 1.96318251
Atomic Mass
-----------
C 12.000000
O 15.994910
S 31.972070
H 1.007825
Effective nuclear repulsion energy (a.u.) 566.7681930500
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0561216668 -0.1096467081 -0.2398268843
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 O | 1 C | 2.69049 | 1.42375
3 C | 2 O | 2.62481 | 1.38899
4 C | 3 C | 2.61313 | 1.38281
5 C | 4 C | 2.64867 | 1.40162
6 C | 5 C | 2.62831 | 1.39084
7 C | 6 C | 2.62309 | 1.38808
8 C | 3 C | 2.74496 | 1.45257
8 C | 7 C | 2.71068 | 1.43443
9 O | 8 C | 2.40253 | 1.27137
10 S | 6 C | 3.41986 | 1.80971
11 H | 1 C | 2.06515 | 1.09283
12 H | 1 C | 2.05838 | 1.08925
13 H | 1 C | 2.05523 | 1.08758
14 H | 4 C | 2.04839 | 1.08396
15 H | 5 C | 2.04110 | 1.08010
16 H | 7 C | 2.04487 | 1.08210
17 H | 10 S | 2.54209 | 1.34522
------------------------------------------------------------------------------
number of included internuclear distances: 17
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 O | 1 C | 11 H | 104.62
2 O | 1 C | 12 H | 112.24
2 O | 1 C | 13 H | 112.08
11 H | 1 C | 12 H | 109.87
11 H | 1 C | 13 H | 110.27
12 H | 1 C | 13 H | 107.77
1 C | 2 O | 3 C | 121.52
2 O | 3 C | 4 C | 114.26
2 O | 3 C | 8 C | 124.15
4 C | 3 C | 8 C | 121.57
3 C | 4 C | 5 C | 122.55
3 C | 4 C | 14 H | 117.59
5 C | 4 C | 14 H | 119.87
4 C | 5 C | 6 C | 117.59
4 C | 5 C | 15 H | 121.03
6 C | 5 C | 15 H | 121.37
5 C | 6 C | 7 C | 121.04
5 C | 6 C | 10 S | 118.10
7 C | 6 C | 10 S | 120.78
6 C | 7 C | 8 C | 123.55
6 C | 7 C | 16 H | 120.68
8 C | 7 C | 16 H | 115.76
3 C | 8 C | 7 C | 113.68
3 C | 8 C | 9 O | 123.92
7 C | 8 C | 9 O | 122.39
6 C | 10 S | 17 H | 98.15
------------------------------------------------------------------------------
number of included internuclear angles: 26
==============================================================================
Task times cpu: 3476.9s wall: 3485.3s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
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NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 17
No. of electrons : 82
Alpha electrons : 41
Beta electrons : 41
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 368
number of shells: 156
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 17.0 434
S 1.00 88 21.0 590
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 844
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11390E-07
Largest S eigenvalue : 9.16306E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.11D-07 1.84D-06 6.36D-06 9.16D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Time after variat. SCF: 3489.6
Time prior to 1st pass: 3489.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249494
Stack Space remaining (MW): 62.26 62256812
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -819.7916303883 -1.39D+03 7.77D-07 5.57D-09 3516.6
d= 0,ls=0.0,diis 2 -819.7916303881 1.39D-10 4.64D-07 6.61D-09 3544.8
Total DFT energy = -819.791630388132
One electron energy = -2261.737315303965
Coulomb energy = 958.951028342714
Exchange-Corr. energy = -83.773536476861
Nuclear repulsion energy = 566.768193049980
Numeric. integr. density = 81.999931390613
Total iterative time = 55.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-8.871721D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 0.654154 10 S s 262 0.410929 10 S s
Vector 2 Occ=2.000000D+00 E=-1.900397D+01
MO Center= -1.4D+00, 2.2D+00, -8.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552752 2 O s 31 0.463121 2 O s
39 0.044742 2 O s
Vector 3 Occ=2.000000D+00 E=-1.889061D+01
MO Center= -1.9D+00, -7.1D-01, -1.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.552712 9 O s 234 0.463250 9 O s
242 0.047322 9 O s 213 0.026261 8 C s
Vector 4 Occ=2.000000D+00 E=-1.007855D+01
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565260 1 C s 2 0.453123 1 C s
10 0.079628 1 C s 6 0.027185 1 C s
Vector 5 Occ=2.000000D+00 E=-1.006689D+01
MO Center= -6.2D-01, 1.1D+00, -3.6D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564756 3 C s 60 0.452271 3 C s
68 0.063908 3 C s 64 0.031612 3 C s
Vector 6 Occ=2.000000D+00 E=-1.006251D+01
MO Center= -9.3D-01, -3.0D-01, -5.9D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.564762 8 C s 205 0.452485 8 C s
213 0.050492 8 C s 209 0.034543 8 C s
Vector 7 Occ=2.000000D+00 E=-1.005446D+01
MO Center= 1.1D+00, -8.0D-01, 7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565248 6 C s 147 0.452662 6 C s
155 0.051045 6 C s 159 -0.038225 6 C s
151 0.035962 6 C s 217 0.030214 8 C s
Vector 8 Occ=2.000000D+00 E=-1.002064D+01
MO Center= 5.0D-01, 1.5D+00, 3.8D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564106 4 C s 89 0.451868 4 C s
97 0.039810 4 C s 93 0.037439 4 C s
117 0.034436 5 C s 118 0.027681 5 C s
184 0.027033 7 C s
Vector 9 Occ=2.000000D+00 E=-1.001624D+01
MO Center= 1.4D+00, 5.5D-01, 9.2D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564109 5 C s 118 0.451912 5 C s
126 0.045232 5 C s 122 0.037432 5 C s
88 -0.034558 4 C s 89 -0.027576 4 C s
Vector 10 Occ=2.000000D+00 E=-1.000313D+01
MO Center= 3.4D-02, -1.2D+00, -3.3D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565146 7 C s 176 0.452774 7 C s
184 0.040472 7 C s 180 0.036980 7 C s
Vector 11 Occ=2.000000D+00 E=-7.803332D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 0.589677 10 S s 264 0.521145 10 S s
263 -0.320505 10 S s 262 -0.119587 10 S s
266 0.027897 10 S s
Vector 12 Occ=2.000000D+00 E=-5.766976D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.582902 10 S py 273 -0.394506 10 S pz
269 0.311444 10 S py 270 -0.210757 10 S pz
271 0.067227 10 S px 279 0.050967 10 S py
268 0.035864 10 S px 280 -0.034255 10 S pz
Vector 13 Occ=2.000000D+00 E=-5.763397D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.698848 10 S px 268 0.373534 10 S px
272 -0.102577 10 S py 278 0.060383 10 S px
269 -0.054868 10 S py 273 -0.032783 10 S pz
Vector 14 Occ=2.000000D+00 E=-5.757481D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.586175 10 S pz 272 0.386939 10 S py
270 0.313440 10 S pz 269 0.206923 10 S py
271 0.084255 10 S px 280 0.048999 10 S pz
268 0.045068 10 S px 279 0.032510 10 S py
Vector 15 Occ=2.000000D+00 E=-9.047433D-01
MO Center= -1.4D+00, 1.9D+00, -8.6D-01, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.504095 2 O s 39 0.329647 2 O s
31 -0.169236 2 O s 64 0.124571 3 C s
6 0.112293 1 C s 30 -0.109571 2 O s
68 0.095492 3 C s 97 -0.066936 4 C s
37 -0.064850 2 O py 209 0.063752 8 C s
Vector 16 Occ=2.000000D+00 E=-8.091161D-01
MO Center= -1.6D+00, -5.2D-01, -1.0D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.457850 9 O s 242 0.363300 9 O s
209 0.203063 8 C s 213 0.162220 8 C s
234 -0.159150 9 O s 233 -0.103189 9 O s
68 -0.096525 3 C s 205 -0.096433 8 C s
180 0.084516 7 C s 39 -0.082746 2 O s
Vector 17 Occ=2.000000D+00 E=-6.962943D-01
MO Center= 7.3D-01, -1.6D-01, 4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.280504 6 C s 122 0.226122 5 C s
93 0.198399 4 C s 266 0.189778 10 S s
180 0.165523 7 C s 64 0.133579 3 C s
265 -0.105854 10 S s 242 -0.103523 9 O s
147 -0.101951 6 C s 238 -0.099142 9 O s
Vector 18 Occ=2.000000D+00 E=-6.327548D-01
MO Center= 5.7D-01, -1.1D-01, 3.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.365182 10 S s 93 -0.217738 4 C s
64 -0.208693 3 C s 265 -0.198999 10 S s
267 0.170133 10 S s 151 0.162010 6 C s
6 0.139903 1 C s 68 -0.126613 3 C s
264 -0.122638 10 S s 155 0.088538 6 C s
Vector 19 Occ=2.000000D+00 E=-5.788141D-01
MO Center= -3.5D-01, 4.5D-01, -1.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.337869 10 S s 6 -0.288036 1 C s
265 -0.181313 10 S s 267 0.160009 10 S s
122 -0.156613 5 C s 64 0.135868 3 C s
36 0.112998 2 O px 264 -0.111561 10 S s
2 0.103238 1 C s 10 -0.100854 1 C s
Vector 20 Occ=2.000000D+00 E=-5.654936D-01
MO Center= 2.9D-01, -2.2D-01, 1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.302213 7 C s 122 -0.224404 5 C s
209 0.191559 8 C s 93 -0.176441 4 C s
184 0.165933 7 C s 238 -0.139661 9 O s
242 -0.129928 9 O s 266 -0.128827 10 S s
176 -0.114041 7 C s 97 -0.105823 4 C s
Vector 21 Occ=2.000000D+00 E=-5.185615D-01
MO Center= -5.3D-01, 5.8D-01, -2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.265919 1 C s 266 0.232220 10 S s
64 0.176091 3 C s 151 -0.174433 6 C s
35 -0.172769 2 O s 122 -0.142699 5 C s
39 -0.131433 2 O s 93 0.124827 4 C s
265 -0.122553 10 S s 209 0.112470 8 C s
Vector 22 Occ=2.000000D+00 E=-4.492268D-01
MO Center= 1.0D-02, 3.4D-01, 2.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.223796 4 C s 180 0.196962 7 C s
64 -0.156721 3 C s 209 -0.146154 8 C s
211 -0.129948 8 C py 122 -0.111166 5 C s
66 0.106279 3 C py 97 0.104973 4 C s
330 0.103955 14 H s 124 0.090748 5 C py
Vector 23 Occ=2.000000D+00 E=-4.200676D-01
MO Center= -2.8D-01, 2.9D-01, -1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.221837 6 C s 209 -0.201054 8 C s
266 -0.128709 10 S s 122 -0.125726 5 C s
64 0.120339 3 C s 6 0.116138 1 C s
181 0.113785 7 C px 238 0.106620 9 O s
36 0.103260 2 O px 66 0.099088 3 C py
Vector 24 Occ=2.000000D+00 E=-3.691806D-01
MO Center= -4.0D-01, 8.5D-01, -2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.130983 2 O px 37 -0.126243 2 O py
340 0.126727 15 H s 122 0.107558 5 C s
41 -0.106123 2 O py 184 0.103614 7 C s
65 -0.100080 3 C px 40 0.097110 2 O px
151 -0.097151 6 C s 339 0.096626 15 H s
Vector 25 Occ=2.000000D+00 E=-3.386805D-01
MO Center= -4.9D-01, 6.6D-01, -2.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.123271 2 O py 8 0.118646 1 C py
181 -0.113279 7 C px 211 -0.113079 8 C py
124 -0.110463 5 C py 300 0.108146 11 H s
152 0.106560 6 C px 41 0.103334 2 O py
94 -0.102567 4 C px 159 0.099392 6 C s
Vector 26 Occ=2.000000D+00 E=-3.208342D-01
MO Center= 7.2D-01, -2.9D-01, 5.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 0.207045 10 S py 283 -0.147944 10 S pz
360 -0.142860 17 H s 153 -0.128754 6 C py
95 0.123705 4 C py 279 0.116142 10 S py
213 0.111249 8 C s 330 0.102588 14 H s
359 -0.095257 17 H s 122 -0.094375 5 C s
Vector 27 Occ=2.000000D+00 E=-3.172239D-01
MO Center= -2.1D+00, 1.7D+00, -1.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.223655 1 C pz 38 0.176009 2 O pz
5 0.157751 1 C pz 42 0.152204 2 O pz
320 -0.143512 13 H s 310 0.139659 12 H s
13 0.131173 1 C pz 36 -0.128152 2 O px
34 0.120349 2 O pz 319 -0.111061 13 H s
Vector 28 Occ=2.000000D+00 E=-2.857717D-01
MO Center= -9.4D-01, 8.9D-01, -5.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190708 1 C py 300 0.161682 11 H s
4 0.135692 1 C py 299 0.123577 11 H s
12 0.115273 1 C py 211 0.113691 8 C py
301 0.097386 11 H s 181 0.096245 7 C px
281 -0.093483 10 S px 266 -0.092232 10 S s
Vector 29 Occ=2.000000D+00 E=-2.770927D-01
MO Center= 7.9D-02, 1.9D-01, 5.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.180133 7 C py 95 0.166175 4 C py
64 -0.151012 3 C s 209 0.150660 8 C s
350 -0.138744 16 H s 330 0.134791 14 H s
178 0.126866 7 C py 186 0.122916 7 C py
91 0.117069 4 C py 242 -0.116661 9 O s
Vector 30 Occ=2.000000D+00 E=-2.588197D-01
MO Center= 8.6D-01, -7.0D-02, 5.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.165738 10 S px 266 0.163149 10 S s
267 0.162347 10 S s 283 -0.145664 10 S pz
360 -0.134467 17 H s 94 0.132672 4 C px
125 -0.124788 5 C pz 95 -0.110810 4 C py
124 0.098468 5 C py 90 0.094086 4 C px
Vector 31 Occ=2.000000D+00 E=-2.447878D-01
MO Center= -2.5D-01, -5.1D-01, -1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.187692 9 O s 239 -0.158268 9 O px
238 0.156334 9 O s 210 0.150679 8 C px
182 0.138196 7 C py 123 0.122116 5 C px
241 -0.121529 9 O pz 243 -0.119222 9 O px
281 0.116897 10 S px 235 -0.112846 9 O px
Vector 32 Occ=2.000000D+00 E=-2.301290D-01
MO Center= -4.4D-01, 2.8D-01, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.149140 8 C pz 96 0.119593 4 C pz
9 -0.117704 1 C pz 67 0.116115 3 C pz
65 -0.102129 3 C px 208 0.098378 8 C pz
360 -0.097200 17 H s 38 0.087939 2 O pz
266 0.087694 10 S s 5 -0.085122 1 C pz
Vector 33 Occ=2.000000D+00 E=-2.105336D-01
MO Center= -3.8D-01, 4.7D-01, -2.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.273847 3 C s 217 -0.189930 8 C s
281 0.173792 10 S px 37 -0.155435 2 O py
153 0.144946 6 C py 41 -0.140143 2 O py
8 0.121958 1 C py 124 -0.119886 5 C py
242 0.119165 9 O s 188 -0.118329 7 C s
Vector 34 Occ=2.000000D+00 E=-2.018252D-01
MO Center= 3.9D-01, -7.2D-01, 1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.248734 10 S px 159 -0.161847 6 C s
278 0.138161 10 S px 210 -0.135965 8 C px
282 -0.135027 10 S py 239 0.128954 9 O px
284 0.124783 10 S px 217 0.121050 8 C s
242 -0.117461 9 O s 154 -0.114088 6 C pz
Vector 35 Occ=2.000000D+00 E=-1.899337D-01
MO Center= -9.8D-01, 9.2D-01, -6.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.278294 3 C s 217 0.271131 8 C s
37 0.256979 2 O py 41 0.231610 2 O py
33 0.177583 2 O py 159 -0.156578 6 C s
39 0.154167 2 O s 188 0.152927 7 C s
211 0.132617 8 C py 66 -0.129413 3 C py
Vector 36 Occ=2.000000D+00 E=-1.776510D-01
MO Center= -1.0D+00, 7.6D-01, -6.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.244775 2 O pz 42 0.230135 2 O pz
34 0.168152 2 O pz 241 -0.127718 9 O pz
159 -0.124275 6 C s 245 -0.111960 9 O pz
320 0.109378 13 H s 36 -0.107666 2 O px
217 0.104177 8 C s 281 -0.102618 10 S px
Vector 37 Occ=2.000000D+00 E=-1.631450D-01
MO Center= 1.5D-01, -4.8D-01, 1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.175767 9 O pz 159 -0.159786 6 C s
245 0.160214 9 O pz 212 0.142948 8 C pz
283 -0.137048 10 S pz 125 -0.133722 5 C pz
239 -0.127610 9 O px 237 0.120823 9 O pz
154 -0.114019 6 C pz 243 -0.110741 9 O px
Vector 38 Occ=2.000000D+00 E=-1.215971D-01
MO Center= 1.5D+00, -9.5D-01, 9.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.511281 6 C s 283 0.381253 10 S pz
101 -0.276880 4 C s 132 0.263864 5 C py
282 0.257326 10 S py 286 0.247325 10 S pz
217 -0.231129 8 C s 280 0.188796 10 S pz
102 -0.187804 4 C px 285 0.182001 10 S py
Vector 39 Occ=2.000000D+00 E=-7.628686D-02
MO Center= 4.4D-01, -1.7D-01, 2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.355160 6 C s 217 -0.215179 8 C s
101 -0.207170 4 C s 102 -0.207062 4 C px
132 0.188969 5 C py 283 0.189816 10 S pz
96 0.164110 4 C pz 183 -0.162454 7 C pz
274 0.156559 10 S s 154 -0.152089 6 C pz
Vector 40 Occ=2.000000D+00 E=-6.098924D-02
MO Center= -1.6D+00, -5.3D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.438955 3 C s 217 -0.438361 8 C s
240 -0.363692 9 O py 244 -0.363547 9 O py
159 0.329989 6 C s 188 -0.259132 7 C s
236 -0.254866 9 O py 219 -0.165835 8 C py
215 0.158759 8 C py 248 -0.116384 9 O py
Vector 41 Occ=2.000000D+00 E=-2.071907D-02
MO Center= -4.8D-01, 1.6D-02, -3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 0.250730 10 S s 241 -0.210114 9 O pz
245 -0.203933 9 O pz 160 -0.201408 6 C px
161 0.176835 6 C py 73 -0.173959 3 C px
125 -0.151463 5 C pz 129 -0.151303 5 C pz
187 0.149672 7 C pz 67 0.148386 3 C pz
Vector 42 Occ=0.000000D+00 E= 9.444421D-02
MO Center= 6.0D-01, -4.8D-01, 1.1D+00, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.663684 6 C s 274 5.535958 10 S s
217 -4.971279 8 C s 14 3.874773 1 C s
74 -3.324768 3 C py 161 3.036035 6 C py
160 -2.868374 6 C px 342 -2.597566 15 H s
103 2.580831 4 C py 72 2.245850 3 C s
Vector 43 Occ=0.000000D+00 E= 9.732255D-02
MO Center= -1.8D+00, 1.4D+00, -6.1D-01, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.401142 1 C s 302 -3.015345 11 H s
274 -2.588330 10 S s 72 -2.396814 3 C s
217 1.657849 8 C s 362 1.596559 17 H s
332 -1.357097 14 H s 103 1.306181 4 C py
188 1.232720 7 C s 219 1.031995 8 C py
Vector 44 Occ=0.000000D+00 E= 1.076762D-01
MO Center= 1.5D+00, 1.8D+00, 1.2D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.327202 3 C s 217 -6.426860 8 C s
159 5.842874 6 C s 342 -4.400785 15 H s
332 -3.746917 14 H s 103 3.354375 4 C py
131 3.291587 5 C px 188 -3.120343 7 C s
160 -2.662635 6 C px 74 -2.592287 3 C py
Vector 45 Occ=0.000000D+00 E= 1.230182D-01
MO Center= 2.3D+00, -2.1D+00, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 3.192194 10 S s 342 -2.558576 15 H s
275 -1.699791 10 S px 131 1.655367 5 C px
188 -1.616309 7 C s 276 1.556744 10 S py
217 -1.484937 8 C s 132 1.393285 5 C py
352 1.355229 16 H s 133 1.270919 5 C pz
Vector 46 Occ=0.000000D+00 E= 1.282325D-01
MO Center= -9.6D-01, 1.7D+00, -3.6D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.877097 1 C s 342 -4.444545 15 H s
332 4.174803 14 H s 274 -3.842121 10 S s
302 3.536053 11 H s 159 3.417412 6 C s
73 3.006406 3 C px 16 -2.897397 1 C py
312 -2.892055 12 H s 131 2.520298 5 C px
Vector 47 Occ=0.000000D+00 E= 1.318642D-01
MO Center= 3.1D-01, -1.1D+00, -2.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.332399 6 C s 352 -6.061218 16 H s
190 -5.437900 7 C py 103 4.564431 4 C py
274 4.522195 10 S s 161 4.415666 6 C py
332 -3.932249 14 H s 342 3.672229 15 H s
217 -3.414876 8 C s 131 -3.138655 5 C px
Vector 48 Occ=0.000000D+00 E= 1.377765D-01
MO Center= -1.5D+00, 8.0D-01, 6.9D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.706950 6 C s 274 -4.324982 10 S s
302 -4.074905 11 H s 312 4.065311 12 H s
332 3.462108 14 H s 16 2.564101 1 C py
14 -2.247706 1 C s 160 2.200164 6 C px
103 -2.173440 4 C py 352 -2.179818 16 H s
Vector 49 Occ=0.000000D+00 E= 1.424265D-01
MO Center= -2.2D+00, 9.7D-01, -2.4D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 4.762540 13 H s 159 2.439106 6 C s
312 -2.150134 12 H s 274 -2.047576 10 S s
302 -1.925050 11 H s 14 -1.714822 1 C s
72 1.715509 3 C s 332 1.641480 14 H s
217 -1.431564 8 C s 16 1.282507 1 C py
Vector 50 Occ=0.000000D+00 E= 1.503426D-01
MO Center= 1.5D+00, -6.2D-01, 1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.848725 5 C px 342 -1.418224 15 H s
275 1.197230 10 S px 332 1.169405 14 H s
322 1.107986 13 H s 160 -0.978421 6 C px
72 0.971570 3 C s 103 -0.780911 4 C py
104 0.699410 4 C pz 73 0.653638 3 C px
Vector 51 Occ=0.000000D+00 E= 1.544191D-01
MO Center= 7.8D-01, -1.3D+00, 2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.807162 6 C s 352 -6.420553 16 H s
274 5.259410 10 S s 190 -4.698252 7 C py
161 4.420263 6 C py 132 4.367251 5 C py
101 -4.274113 4 C s 130 4.233296 5 C s
102 -3.695389 4 C px 160 -3.500913 6 C px
Vector 52 Occ=0.000000D+00 E= 1.608896D-01
MO Center= -9.7D-01, 1.3D+00, -4.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.059556 3 C s 217 -4.923371 8 C s
14 -2.816972 1 C s 188 -2.766206 7 C s
101 2.465257 4 C s 332 2.405855 14 H s
73 -2.115352 3 C px 15 -2.044985 1 C px
131 1.920780 5 C px 130 -1.905359 5 C s
Vector 53 Occ=0.000000D+00 E= 1.710050D-01
MO Center= 8.1D-01, -5.4D-01, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.010992 10 S s 161 5.535150 6 C py
160 -5.457981 6 C px 217 -4.417987 8 C s
162 -3.476171 6 C pz 342 -3.311240 15 H s
188 -2.710262 7 C s 133 2.120869 5 C pz
190 -1.996393 7 C py 72 1.928107 3 C s
Vector 54 Occ=0.000000D+00 E= 1.804374D-01
MO Center= 1.9D+00, -1.0D+00, 1.3D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.547065 8 C s 342 6.513423 15 H s
274 -5.131969 10 S s 160 5.019471 6 C px
159 -4.804540 6 C s 188 4.548766 7 C s
72 -4.510545 3 C s 131 -4.074498 5 C px
332 -3.831886 14 H s 132 -3.407174 5 C py
Vector 55 Occ=0.000000D+00 E= 1.903708D-01
MO Center= 5.5D-01, -1.6D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.035776 8 C s 74 7.940157 3 C py
159 -6.512210 6 C s 14 -5.382246 1 C s
103 -5.394931 4 C py 274 -4.601233 10 S s
161 -4.358346 6 C py 160 4.293002 6 C px
131 -3.859121 5 C px 188 3.871171 7 C s
Vector 56 Occ=0.000000D+00 E= 1.916740D-01
MO Center= -1.1D-01, 5.1D-01, 5.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.339040 10 S s 161 6.282684 6 C py
160 -4.773685 6 C px 72 -4.181650 3 C s
159 -3.470010 6 C s 275 -3.236273 10 S px
312 -3.060923 12 H s 101 -2.842267 4 C s
322 2.747577 13 H s 162 -2.181746 6 C pz
Vector 57 Occ=0.000000D+00 E= 2.018041D-01
MO Center= -4.3D-01, 2.0D-01, -3.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 17.594416 10 S s 159 -10.438555 6 C s
161 7.014078 6 C py 160 -5.716467 6 C px
162 -4.244494 6 C pz 275 -4.127315 10 S px
362 -3.969434 17 H s 74 3.604310 3 C py
322 -3.552835 13 H s 312 3.447180 12 H s
Vector 58 Occ=0.000000D+00 E= 2.075766D-01
MO Center= 1.1D+00, -7.1D-01, 9.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 18.255978 10 S s 217 -10.440222 8 C s
160 -8.984143 6 C px 161 7.884763 6 C py
188 -7.028034 7 C s 72 6.132025 3 C s
162 -5.239879 6 C pz 275 -4.972605 10 S px
362 -4.086395 17 H s 74 -3.281567 3 C py
Vector 59 Occ=0.000000D+00 E= 2.128252D-01
MO Center= -7.1D-01, 1.7D-01, -2.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.172634 8 C s 72 -9.295962 3 C s
188 6.622541 7 C s 219 5.599891 8 C py
159 -4.894278 6 C s 74 4.814898 3 C py
274 -3.994811 10 S s 302 -3.979004 11 H s
130 3.449742 5 C s 160 2.942006 6 C px
Vector 60 Occ=0.000000D+00 E= 2.166000D-01
MO Center= 6.3D-01, 1.5D+00, 6.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.313836 6 C s 217 -26.830511 8 C s
72 22.230220 3 C s 74 -13.733203 3 C py
188 -12.317834 7 C s 103 9.451992 4 C py
160 -8.072720 6 C px 219 -6.422537 8 C py
342 -6.411798 15 H s 14 6.209396 1 C s
Vector 61 Occ=0.000000D+00 E= 2.191023D-01
MO Center= -2.8D-01, -2.4D-01, 5.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.129476 8 C s 159 -12.783013 6 C s
72 -10.050332 3 C s 274 -9.485339 10 S s
188 9.199167 7 C s 160 7.346079 6 C px
74 6.851259 3 C py 161 -5.594966 6 C py
14 5.392434 1 C s 219 5.243276 8 C py
Vector 62 Occ=0.000000D+00 E= 2.229877D-01
MO Center= 6.7D-01, 4.3D-02, -3.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.946846 6 C s 217 -13.756565 8 C s
274 12.301201 10 S s 14 12.058667 1 C s
101 -11.892161 4 C s 132 10.303062 5 C py
74 -10.118440 3 C py 102 -9.793858 4 C px
161 8.109479 6 C py 160 -6.726119 6 C px
Vector 63 Occ=0.000000D+00 E= 2.294220D-01
MO Center= -8.9D-01, -1.4D-02, -5.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.710854 1 C s 217 6.449088 8 C s
159 -5.360985 6 C s 72 -5.112607 3 C s
103 -4.314118 4 C py 322 -3.934358 13 H s
246 -3.499140 9 O s 332 3.507100 14 H s
218 -3.341046 8 C px 342 3.211979 15 H s
Vector 64 Occ=0.000000D+00 E= 2.362873D-01
MO Center= 5.9D-02, 3.7D-01, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.595165 6 C s 217 -14.466924 8 C s
74 -7.720025 3 C py 132 5.926694 5 C py
72 5.819338 3 C s 188 -5.810757 7 C s
101 -5.560599 4 C s 131 -4.700374 5 C px
73 -3.841245 3 C px 312 3.748796 12 H s
Vector 65 Occ=0.000000D+00 E= 2.413524D-01
MO Center= -2.9D-01, -6.7D-01, 4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.287082 6 C s 217 -8.808503 8 C s
74 -8.740520 3 C py 190 -8.155590 7 C py
352 -7.972033 16 H s 274 5.653590 10 S s
101 -4.613657 4 C s 132 3.801655 5 C py
161 3.507643 6 C py 189 -3.482253 7 C px
Vector 66 Occ=0.000000D+00 E= 2.479150D-01
MO Center= 4.2D-01, 8.5D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.324651 6 C s 101 -6.449636 4 C s
131 -5.993445 5 C px 103 5.646129 4 C py
14 -5.060042 1 C s 132 4.754964 5 C py
104 -4.650349 4 C pz 217 -4.650192 8 C s
332 -3.865888 14 H s 73 -3.627989 3 C px
Vector 67 Occ=0.000000D+00 E= 2.500755D-01
MO Center= -4.2D-01, 1.2D+00, 2.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.826382 10 S s 14 -12.595170 1 C s
72 9.906430 3 C s 217 -9.344341 8 C s
161 9.241540 6 C py 160 -8.899440 6 C px
73 -8.539368 3 C px 103 6.968017 4 C py
342 6.776489 15 H s 188 -5.863953 7 C s
Vector 68 Occ=0.000000D+00 E= 2.555959D-01
MO Center= 2.3D-01, -1.3D-01, -6.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.287371 6 C s 72 -9.116603 3 C s
101 -8.878198 4 C s 132 8.756966 5 C py
160 7.709054 6 C px 274 -7.584840 10 S s
190 7.351018 7 C py 352 6.555594 16 H s
162 5.701123 6 C pz 161 -5.481961 6 C py
Vector 69 Occ=0.000000D+00 E= 2.613723D-01
MO Center= -8.7D-01, 7.1D-01, -2.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.499071 3 C s 14 -7.850017 1 C s
16 6.355514 1 C py 302 -6.265536 11 H s
103 -5.617080 4 C py 332 5.586772 14 H s
352 -5.384532 16 H s 131 5.144010 5 C px
217 -5.058915 8 C s 101 4.867136 4 C s
Vector 70 Occ=0.000000D+00 E= 2.679389D-01
MO Center= 2.1D-01, 5.2D-01, 1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 49.885374 3 C s 159 -42.603487 6 C s
101 36.340638 4 C s 130 -27.835319 5 C s
132 -27.594259 5 C py 102 25.176967 4 C px
188 -14.610034 7 C s 104 14.309884 4 C pz
131 11.724891 5 C px 160 -11.688601 6 C px
Vector 71 Occ=0.000000D+00 E= 2.722451D-01
MO Center= 2.6D-01, -5.3D-01, 5.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.916767 3 C s 217 -18.673458 8 C s
274 12.685997 10 S s 188 -12.004363 7 C s
101 7.018496 4 C s 130 -6.807163 5 C s
161 6.518276 6 C py 190 -6.452914 7 C py
162 -6.190167 6 C pz 160 -5.802523 6 C px
Vector 72 Occ=0.000000D+00 E= 2.778094D-01
MO Center= -6.5D-01, 1.0D+00, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.422941 6 C s 217 -27.346487 8 C s
132 15.219537 5 C py 72 12.777317 3 C s
101 -11.964793 4 C s 188 -11.669740 7 C s
102 -10.921157 4 C px 274 8.626599 10 S s
73 -8.497608 3 C px 104 -7.762470 4 C pz
Vector 73 Occ=0.000000D+00 E= 2.795217D-01
MO Center= 1.2D-01, -7.0D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.030059 3 C s 217 -8.699275 8 C s
160 -7.251682 6 C px 188 -5.167658 7 C s
274 5.081519 10 S s 190 -4.224728 7 C py
352 -4.089434 16 H s 101 3.345495 4 C s
161 3.237429 6 C py 322 -3.181230 13 H s
Vector 74 Occ=0.000000D+00 E= 2.864656D-01
MO Center= -1.0D-01, 2.5D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.906556 3 C s 217 -12.091210 8 C s
188 -8.342476 7 C s 130 -7.020300 5 C s
75 -6.832714 3 C pz 104 6.494862 4 C pz
274 6.323807 10 S s 219 -5.722387 8 C py
190 4.478542 7 C py 160 -4.189856 6 C px
Vector 75 Occ=0.000000D+00 E= 2.907176D-01
MO Center= -9.5D-01, 8.0D-01, -5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.158234 3 C s 217 -18.088796 8 C s
188 -10.345263 7 C s 130 -8.690679 5 C s
132 -7.794584 5 C py 74 -7.548121 3 C py
101 7.472770 4 C s 159 6.501433 6 C s
219 -6.364026 8 C py 14 4.846139 1 C s
Vector 76 Occ=0.000000D+00 E= 2.981078D-01
MO Center= -9.3D-03, 5.3D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.244031 6 C s 72 16.477799 3 C s
101 11.860213 4 C s 130 -10.110869 5 C s
103 -9.865202 4 C py 219 -7.846869 8 C py
74 7.046040 3 C py 160 -6.833632 6 C px
102 6.646179 4 C px 274 6.056851 10 S s
Vector 77 Occ=0.000000D+00 E= 3.033778D-01
MO Center= -1.0D+00, 3.2D-01, -4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 6.969414 8 C pz 162 6.270733 6 C pz
191 -6.252953 7 C pz 75 -6.083659 3 C pz
104 5.064355 4 C pz 274 -4.949523 10 S s
322 4.953975 13 H s 73 4.574296 3 C px
132 -4.251864 5 C py 190 -3.795922 7 C py
Vector 78 Occ=0.000000D+00 E= 3.147093D-01
MO Center= -8.6D-01, 1.3D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.325167 3 C s 217 -6.056223 8 C s
274 4.579291 10 S s 188 -4.265282 7 C s
220 -4.233507 8 C pz 219 -3.400128 8 C py
130 -3.086795 5 C s 160 -2.695944 6 C px
191 2.608811 7 C pz 101 2.214358 4 C s
Vector 79 Occ=0.000000D+00 E= 3.184933D-01
MO Center= 1.1D-01, -1.9D-01, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 57.019839 3 C s 101 31.166743 4 C s
217 -28.790541 8 C s 130 -23.314546 5 C s
132 -20.849527 5 C py 188 -18.271766 7 C s
274 -17.311122 10 S s 219 -17.122607 8 C py
102 14.684171 4 C px 161 -12.650654 6 C py
Vector 80 Occ=0.000000D+00 E= 3.346738D-01
MO Center= -1.6D-01, 3.6D-01, -3.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 39.725040 6 C s 217 -21.229110 8 C s
274 -15.013501 10 S s 132 13.260474 5 C py
101 -12.141917 4 C s 74 -11.543082 3 C py
102 -11.301740 4 C px 104 -8.775507 4 C pz
160 8.618627 6 C px 188 -7.596376 7 C s
Vector 81 Occ=0.000000D+00 E= 3.433762D-01
MO Center= -8.5D-01, 6.1D-01, -5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 40.391277 8 C s 72 -31.385089 3 C s
159 -28.686710 6 C s 188 20.918846 7 C s
74 19.172369 3 C py 219 9.697312 8 C py
130 9.585865 5 C s 160 7.742326 6 C px
14 -7.091146 1 C s 103 -5.229204 4 C py
Vector 82 Occ=0.000000D+00 E= 3.501941D-01
MO Center= -1.2D+00, 5.7D-01, -5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 35.518246 6 C s 101 -22.761948 4 C s
102 -20.008434 4 C px 132 19.676697 5 C py
130 19.100282 5 C s 72 -17.029595 3 C s
161 13.326605 6 C py 104 -11.620037 4 C pz
218 -11.525016 8 C px 74 -9.276904 3 C py
Vector 83 Occ=0.000000D+00 E= 3.559623D-01
MO Center= -1.5D-01, 9.4D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 50.846317 6 C s 217 -43.707231 8 C s
74 -31.442571 3 C py 274 25.678809 10 S s
102 -23.527822 4 C px 101 -22.822523 4 C s
161 21.073478 6 C py 132 20.734825 5 C py
188 -20.419985 7 C s 103 19.247340 4 C py
Vector 84 Occ=0.000000D+00 E= 3.637786D-01
MO Center= 3.7D-01, 1.3D-01, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 30.236727 10 S s 72 24.709530 3 C s
160 -22.148763 6 C px 217 -17.718373 8 C s
159 -16.666623 6 C s 188 -15.261630 7 C s
162 -14.431749 6 C pz 161 13.787838 6 C py
130 -11.917744 5 C s 73 -10.673575 3 C px
Vector 85 Occ=0.000000D+00 E= 3.860385D-01
MO Center= -5.7D-01, 1.0D+00, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.483486 3 C s 217 -28.754339 8 C s
159 16.690782 6 C s 188 -15.221948 7 C s
73 -11.461620 3 C px 160 -11.079795 6 C px
274 8.296260 10 S s 74 -8.189979 3 C py
161 7.705600 6 C py 162 -7.440020 6 C pz
Vector 86 Occ=0.000000D+00 E= 3.889022D-01
MO Center= 9.4D-01, -1.1D-01, 5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.745513 6 C s 217 -13.785050 8 C s
14 -10.017332 1 C s 103 8.710782 4 C py
72 7.716414 3 C s 102 -6.860179 4 C px
74 -6.036944 3 C py 132 5.972194 5 C py
130 5.490769 5 C s 101 -4.527107 4 C s
Vector 87 Occ=0.000000D+00 E= 4.019927D-01
MO Center= -7.0D-01, 1.9D-01, -4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.714358 1 C s 72 -13.364691 3 C s
159 11.905053 6 C s 73 10.864383 3 C px
274 -9.946193 10 S s 132 9.516466 5 C py
101 -8.807901 4 C s 160 7.900908 6 C px
190 7.547409 7 C py 74 -7.460954 3 C py
Vector 88 Occ=0.000000D+00 E= 4.049543D-01
MO Center= -1.4D-01, 3.8D-01, -2.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.453786 8 C s 274 -23.626607 10 S s
159 -19.566051 6 C s 160 15.151157 6 C px
161 -13.249903 6 C py 188 12.261882 7 C s
72 -11.547089 3 C s 132 -10.953824 5 C py
162 9.333600 6 C pz 102 8.812384 4 C px
Vector 89 Occ=0.000000D+00 E= 4.070349D-01
MO Center= -7.2D-01, 9.7D-01, -4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 10.397984 10 S s 161 7.486052 6 C py
160 -6.846911 6 C px 217 -4.773331 8 C s
101 -4.373949 4 C s 190 -3.983683 7 C py
132 3.131083 5 C py 130 3.094488 5 C s
162 -3.001668 6 C pz 159 2.759260 6 C s
Vector 90 Occ=0.000000D+00 E= 4.158081D-01
MO Center= -9.6D-02, -2.8D-01, -7.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.760539 3 C s 101 16.853236 4 C s
217 -13.399908 8 C s 130 -13.044458 5 C s
14 -12.000032 1 C s 188 -11.486604 7 C s
132 -11.008946 5 C py 219 -9.987228 8 C py
131 9.911998 5 C px 160 -9.387742 6 C px
Vector 91 Occ=0.000000D+00 E= 4.182976D-01
MO Center= 4.9D-03, 8.2D-01, -3.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.028276 6 C s 217 -23.558696 8 C s
72 14.301624 3 C s 74 -12.628552 3 C py
132 12.487818 5 C py 188 -11.099440 7 C s
102 -10.214586 4 C px 332 7.426996 14 H s
103 -6.755441 4 C py 104 -6.713295 4 C pz
Vector 92 Occ=0.000000D+00 E= 4.325268D-01
MO Center= 8.7D-01, 6.6D-01, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.471253 3 C s 217 -17.505533 8 C s
188 -10.432002 7 C s 159 8.068382 6 C s
103 7.932513 4 C py 274 7.398595 10 S s
130 -6.800397 5 C s 74 -6.655669 3 C py
73 -6.111446 3 C px 332 -5.494204 14 H s
Vector 93 Occ=0.000000D+00 E= 4.369292D-01
MO Center= 1.2D+00, -4.9D-01, 8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.563355 10 S s 72 10.297585 3 C s
217 -9.456460 8 C s 160 -9.362451 6 C px
161 7.794924 6 C py 73 -6.900048 3 C px
103 5.564183 4 C py 75 -5.236534 3 C pz
188 -5.158050 7 C s 97 4.870755 4 C s
Vector 94 Occ=0.000000D+00 E= 4.402499D-01
MO Center= 9.1D-01, -3.7D-01, 5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.322421 6 C s 72 16.455960 3 C s
101 15.525431 4 C s 102 12.266308 4 C px
132 -11.679180 5 C py 274 -11.141295 10 S s
130 -10.379501 5 C s 161 -8.958165 6 C py
104 7.264750 4 C pz 103 -6.851917 4 C py
Vector 95 Occ=0.000000D+00 E= 4.594575D-01
MO Center= -1.6D+00, -1.3D-01, -1.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.169643 3 C s 217 -19.742852 8 C s
14 14.610771 1 C s 188 -13.775627 7 C s
130 -12.038481 5 C s 101 11.700412 4 C s
160 -10.470211 6 C px 132 -9.513510 5 C py
274 9.252906 10 S s 219 -9.126380 8 C py
Vector 96 Occ=0.000000D+00 E= 4.639419D-01
MO Center= 5.3D-01, -5.4D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.183465 3 C s 101 16.601186 4 C s
130 -14.991319 5 C s 217 -14.496640 8 C s
188 -11.819041 7 C s 132 -10.986885 5 C py
102 10.689066 4 C px 159 -9.850392 6 C s
219 -9.537601 8 C py 104 7.001662 4 C pz
Vector 97 Occ=0.000000D+00 E= 4.648730D-01
MO Center= -1.5D+00, 2.3D-01, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.578878 6 C s 103 5.390951 4 C py
73 -4.803115 3 C px 217 -4.635340 8 C s
220 -4.413327 8 C pz 161 3.935084 6 C py
104 -3.888142 4 C pz 101 -3.839383 4 C s
130 3.781328 5 C s 102 -2.905597 4 C px
Vector 98 Occ=0.000000D+00 E= 4.792420D-01
MO Center= -5.5D-01, -5.2D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.721384 6 C s 217 -20.065601 8 C s
161 13.938961 6 C py 103 13.286774 4 C py
190 -11.437462 7 C py 74 -10.612913 3 C py
274 9.108820 10 S s 352 -8.330002 16 H s
72 8.165734 3 C s 188 -7.211490 7 C s
Vector 99 Occ=0.000000D+00 E= 4.831566D-01
MO Center= -3.8D-01, 3.8D-02, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.329233 3 C s 101 11.273777 4 C s
43 -7.660935 2 O s 190 -5.261161 7 C py
130 -5.123706 5 C s 132 -5.013397 5 C py
102 4.789535 4 C px 10 4.618889 1 C s
352 -4.217172 16 H s 161 -4.044205 6 C py
Vector 100 Occ=0.000000D+00 E= 4.857282D-01
MO Center= -1.8D-01, -4.3D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.666001 3 C s 217 -20.627174 8 C s
159 13.614642 6 C s 188 -11.222210 7 C s
274 -11.015452 10 S s 74 -10.551991 3 C py
101 10.260285 4 C s 130 -6.630551 5 C s
131 6.575282 5 C px 43 -5.155914 2 O s
Vector 101 Occ=0.000000D+00 E= 4.932878D-01
MO Center= -2.0D-02, 2.8D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.854453 8 C s 159 17.154869 6 C s
43 -10.121930 2 O s 188 -9.646467 7 C s
72 8.201698 3 C s 160 -8.217839 6 C px
274 7.978347 10 S s 132 7.034984 5 C py
101 -5.958070 4 C s 219 -5.251271 8 C py
Vector 102 Occ=0.000000D+00 E= 5.158190D-01
MO Center= -1.8D+00, 6.8D-01, -1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.065657 3 C s 217 -32.555757 8 C s
188 -21.097619 7 C s 101 19.750280 4 C s
130 -16.653563 5 C s 219 -14.898868 8 C py
160 -12.748551 6 C px 132 -10.384127 5 C py
102 9.403134 4 C px 131 9.335045 5 C px
Vector 103 Occ=0.000000D+00 E= 5.251496D-01
MO Center= 4.5D-01, 7.6D-02, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.342545 3 C s 217 -7.596173 8 C s
131 4.846473 5 C px 159 4.683903 6 C s
188 -4.585344 7 C s 219 -3.887389 8 C py
160 -3.794724 6 C px 133 3.709925 5 C pz
342 -3.640474 15 H s 220 -3.138621 8 C pz
Vector 104 Occ=0.000000D+00 E= 5.327028D-01
MO Center= 7.7D-01, -7.6D-01, 8.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -23.360990 8 C s 72 23.104625 3 C s
159 14.956112 6 C s 188 -12.479598 7 C s
74 -8.015465 3 C py 219 -6.449300 8 C py
130 -6.362594 5 C s 190 -5.880866 7 C py
101 4.928600 4 C s 352 -4.046068 16 H s
Vector 105 Occ=0.000000D+00 E= 5.454889D-01
MO Center= 5.0D-01, -7.5D-01, 1.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.330039 3 C s 217 -14.015970 8 C s
188 -9.087884 7 C s 219 -7.173784 8 C py
103 -6.428312 4 C py 130 -5.685004 5 C s
101 5.337698 4 C s 274 4.131146 10 S s
160 -4.085362 6 C px 332 3.446878 14 H s
Vector 106 Occ=0.000000D+00 E= 5.518935D-01
MO Center= 1.4D+00, -1.4D+00, 9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.862701 3 C s 217 -18.646214 8 C s
159 15.886252 6 C s 74 -11.552143 3 C py
188 -9.275304 7 C s 274 -7.201444 10 S s
14 5.469973 1 C s 101 5.066300 4 C s
131 4.995923 5 C px 219 -4.468831 8 C py
Vector 107 Occ=0.000000D+00 E= 5.731216D-01
MO Center= -1.7D+00, 1.3D+00, -8.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.646940 5 C s 75 4.292059 3 C pz
159 3.542264 6 C s 220 -3.487937 8 C pz
191 2.390861 7 C pz 74 -2.351813 3 C py
14 2.338347 1 C s 104 -1.907390 4 C pz
15 1.884674 1 C px 72 -1.848633 3 C s
Vector 108 Occ=0.000000D+00 E= 5.781115D-01
MO Center= 7.0D-01, -6.3D-01, 6.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.374192 6 C s 217 -18.526437 8 C s
74 -10.690021 3 C py 72 9.736405 3 C s
188 -8.190668 7 C s 14 5.820149 1 C s
102 -5.455557 4 C px 73 4.882045 3 C px
155 -4.546868 6 C s 132 4.472657 5 C py
Vector 109 Occ=0.000000D+00 E= 5.819218D-01
MO Center= 3.2D-01, -4.2D-01, 2.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.903899 6 C s 217 -11.135538 8 C s
184 -6.706322 7 C s 72 6.223399 3 C s
188 -5.256920 7 C s 126 4.824726 5 C s
74 -4.740087 3 C py 102 -4.759400 4 C px
160 -4.566085 6 C px 132 4.035572 5 C py
Vector 110 Occ=0.000000D+00 E= 5.874768D-01
MO Center= 2.6D-01, -4.7D-01, 1.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.646431 6 C s 217 -12.467972 8 C s
132 11.901837 5 C py 102 -11.338286 4 C px
74 -10.727568 3 C py 101 -9.255618 4 C s
104 -7.355350 4 C pz 130 6.505134 5 C s
184 5.227151 7 C s 14 5.043749 1 C s
Vector 111 Occ=0.000000D+00 E= 6.000700D-01
MO Center= 8.5D-02, 1.1D-01, 5.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -21.209338 6 C s 72 19.420529 3 C s
101 14.297453 4 C s 132 -13.706931 5 C py
102 11.070372 4 C px 160 -10.616481 6 C px
130 -10.347369 5 C s 274 8.711261 10 S s
126 -7.493578 5 C s 104 7.413000 4 C pz
Vector 112 Occ=0.000000D+00 E= 6.010503D-01
MO Center= 1.2D-01, 3.7D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.764600 3 C s 274 11.494349 10 S s
217 -10.475518 8 C s 160 -9.996628 6 C px
188 -7.781239 7 C s 101 7.045337 4 C s
162 -5.949365 6 C pz 130 -5.803320 5 C s
161 5.063256 6 C py 102 4.822560 4 C px
Vector 113 Occ=0.000000D+00 E= 6.165228D-01
MO Center= 3.8D-01, -2.0D-02, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.260937 10 S s 161 9.470445 6 C py
72 -8.488727 3 C s 97 -8.112688 4 C s
160 -8.131313 6 C px 213 -7.295816 8 C s
159 -6.617553 6 C s 43 6.458168 2 O s
14 6.208019 1 C s 68 -4.806636 3 C s
Vector 114 Occ=0.000000D+00 E= 6.461058D-01
MO Center= -1.3D+00, 1.3D+00, -7.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -12.748448 8 C s 72 12.349190 3 C s
188 -7.759342 7 C s 97 6.865997 4 C s
130 -6.295324 5 C s 68 -6.157131 3 C s
219 -5.440078 8 C py 213 -5.324806 8 C s
103 -4.652926 4 C py 126 -4.632140 5 C s
Vector 115 Occ=0.000000D+00 E= 6.618542D-01
MO Center= 8.4D-01, -2.5D-01, 5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 16.083901 10 S s 160 -14.003155 6 C px
161 13.224477 6 C py 217 -11.460932 8 C s
162 -8.152727 6 C pz 73 -7.645590 3 C px
184 -7.312026 7 C s 97 6.836072 4 C s
126 -6.867575 5 C s 72 6.727517 3 C s
Vector 116 Occ=0.000000D+00 E= 6.728376D-01
MO Center= 1.8D-01, 8.8D-01, 2.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.096218 8 C s 72 -3.626648 3 C s
14 -3.025814 1 C s 184 2.874834 7 C s
188 2.395277 7 C s 162 2.194066 6 C pz
219 1.942562 8 C py 274 -1.839873 10 S s
97 1.749737 4 C s 267 -1.707719 10 S s
Vector 117 Occ=0.000000D+00 E= 6.768742D-01
MO Center= -1.9D+00, 1.3D+00, -7.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.289963 6 C s 72 7.473632 3 C s
217 -7.122496 8 C s 74 -5.046184 3 C py
274 -5.009319 10 S s 10 4.535635 1 C s
126 3.261201 5 C s 188 -3.264569 7 C s
11 -2.168126 1 C px 103 2.161248 4 C py
Vector 118 Occ=0.000000D+00 E= 6.846405D-01
MO Center= -1.5D+00, 9.2D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.613582 6 C s 155 5.679555 6 C s
10 4.957677 1 C s 74 -4.458641 3 C py
101 -4.307325 4 C s 72 -3.865848 3 C s
132 3.786805 5 C py 102 -3.689355 4 C px
73 3.510853 3 C px 43 3.356321 2 O s
Vector 119 Occ=0.000000D+00 E= 6.884643D-01
MO Center= 4.0D-01, 3.1D-02, 3.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.544059 6 C s 274 8.020767 10 S s
126 -5.754386 5 C s 72 -5.239455 3 C s
184 -4.688754 7 C s 160 -4.590523 6 C px
161 4.506527 6 C py 132 3.932239 5 C py
101 -3.835082 4 C s 342 -3.271086 15 H s
Vector 120 Occ=0.000000D+00 E= 6.887192D-01
MO Center= -7.9D-02, -1.1D-01, 4.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.855248 6 C s 72 7.217298 3 C s
68 6.276785 3 C s 97 -5.878360 4 C s
126 5.692659 5 C s 217 -4.412097 8 C s
132 -3.529358 5 C py 14 -3.169644 1 C s
101 2.809553 4 C s 267 2.595483 10 S s
Vector 121 Occ=0.000000D+00 E= 7.060021D-01
MO Center= -1.4D+00, 1.2D+00, -1.4D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -24.428611 8 C s 72 23.304262 3 C s
159 14.383505 6 C s 188 -13.289234 7 C s
10 12.069377 1 C s 74 -7.318697 3 C py
219 -7.326659 8 C py 68 -6.968869 3 C s
160 -6.587264 6 C px 130 -5.789657 5 C s
Vector 122 Occ=0.000000D+00 E= 7.092137D-01
MO Center= -2.2D+00, 1.3D+00, -7.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.240280 8 C s 72 17.027947 3 C s
10 9.986020 1 C s 159 9.495773 6 C s
188 -9.504670 7 C s 14 5.803999 1 C s
219 -5.703111 8 C py 74 -5.541975 3 C py
130 -5.344208 5 C s 311 -4.500336 12 H s
Vector 123 Occ=0.000000D+00 E= 7.171914D-01
MO Center= -4.9D-01, 2.8D-01, -2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.581439 3 C s 217 -11.922583 8 C s
130 -7.857196 5 C s 188 -7.510488 7 C s
126 6.896515 5 C s 101 6.497512 4 C s
219 -6.276285 8 C py 97 -6.157470 4 C s
68 -4.771317 3 C s 161 -4.501018 6 C py
Vector 124 Occ=0.000000D+00 E= 7.282378D-01
MO Center= -3.1D-01, -3.3D-01, -3.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.507750 8 C s 72 16.938256 3 C s
159 12.081005 6 C s 188 -8.780360 7 C s
74 -7.293435 3 C py 126 5.418208 5 C s
219 -5.190842 8 C py 10 -4.299675 1 C s
130 -3.719657 5 C s 160 -3.701794 6 C px
Vector 125 Occ=0.000000D+00 E= 7.326376D-01
MO Center= -5.4D-01, 7.4D-01, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.597641 8 C s 184 -3.884733 7 C s
128 3.793858 5 C py 132 -3.645898 5 C py
159 -3.628534 6 C s 131 3.356817 5 C px
72 3.098995 3 C s 12 -3.074865 1 C py
97 -3.075362 4 C s 103 3.088040 4 C py
Vector 126 Occ=0.000000D+00 E= 7.422279D-01
MO Center= 4.9D-01, 2.2D-01, 2.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -4.762540 10 S s 10 4.591831 1 C s
14 4.514153 1 C s 217 3.203731 8 C s
161 -3.030837 6 C py 162 2.411730 6 C pz
160 2.303031 6 C px 133 -1.896401 5 C pz
104 1.750090 4 C pz 188 1.727599 7 C s
Vector 127 Occ=0.000000D+00 E= 7.459153D-01
MO Center= -5.8D-01, 9.8D-01, -4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.267982 6 C s 217 -18.655418 8 C s
161 11.922710 6 C py 102 -11.811106 4 C px
101 -11.111493 4 C s 74 -10.898832 3 C py
103 10.325718 4 C py 274 9.889628 10 S s
132 9.748379 5 C py 14 -9.453498 1 C s
Vector 128 Occ=0.000000D+00 E= 7.509298D-01
MO Center= -6.0D-02, 2.8D-01, -8.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.316514 6 C s 101 -17.122350 4 C s
132 17.059618 5 C py 72 -16.302016 3 C s
102 -16.075187 4 C px 74 -11.827745 3 C py
130 11.732766 5 C s 104 -10.712743 4 C pz
68 -9.741738 3 C s 14 8.797694 1 C s
Vector 129 Occ=0.000000D+00 E= 7.749203D-01
MO Center= -2.9D-01, 1.6D+00, -7.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.423917 8 C s 159 -14.810793 6 C s
14 -14.368941 1 C s 74 14.296215 3 C py
10 -10.761215 1 C s 103 -10.456728 4 C py
72 -8.063053 3 C s 188 7.930873 7 C s
160 7.119796 6 C px 68 6.675164 3 C s
Vector 130 Occ=0.000000D+00 E= 7.769506D-01
MO Center= -3.6D-02, -9.1D-02, -8.0D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.140706 3 C s 217 -14.101517 8 C s
188 -8.116142 7 C s 160 -7.276285 6 C px
14 -7.018015 1 C s 274 6.024482 10 S s
159 5.851328 6 C s 73 -5.276108 3 C px
126 -5.120613 5 C s 162 -4.943143 6 C pz
Vector 131 Occ=0.000000D+00 E= 7.875211D-01
MO Center= -3.4D-01, 2.7D-01, -2.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.200852 5 C s 155 -8.624236 6 C s
217 -8.177524 8 C s 274 7.521319 10 S s
72 6.734038 3 C s 160 -6.673017 6 C px
188 -5.293917 7 C s 103 5.184081 4 C py
161 4.283582 6 C py 162 -4.016999 6 C pz
Vector 132 Occ=0.000000D+00 E= 8.016286D-01
MO Center= 6.7D-01, -7.6D-02, 5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.670069 3 C s 217 -20.151516 8 C s
188 -12.722946 7 C s 131 11.465955 5 C px
219 -9.812034 8 C py 160 -8.267152 6 C px
159 7.965831 6 C s 133 7.383797 5 C pz
342 -6.775829 15 H s 190 6.512046 7 C py
Vector 133 Occ=0.000000D+00 E= 8.052258D-01
MO Center= -6.8D-01, 1.9D-01, -4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.346601 8 C s 159 -19.136864 6 C s
72 -13.761076 3 C s 213 12.265346 8 C s
74 12.042555 3 C py 188 12.009701 7 C s
14 -11.284673 1 C s 10 -9.320423 1 C s
184 -8.961324 7 C s 274 -8.265934 10 S s
Vector 134 Occ=0.000000D+00 E= 8.107379D-01
MO Center= 4.7D-01, 9.9D-02, 2.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 12.939132 10 S s 161 11.655986 6 C py
213 8.851805 8 C s 160 -8.742176 6 C px
97 8.263577 4 C s 155 -6.769606 6 C s
68 -6.551276 3 C s 103 6.165928 4 C py
73 -5.663148 3 C px 14 -5.407375 1 C s
Vector 135 Occ=0.000000D+00 E= 8.208251D-01
MO Center= -5.3D-02, 2.8D-01, 2.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.697095 4 C s 68 -7.440586 3 C s
155 -6.390019 6 C s 213 6.076793 8 C s
274 4.574529 10 S s 73 -3.854412 3 C px
190 3.851827 7 C py 128 -3.784104 5 C py
72 -3.655181 3 C s 101 -3.513441 4 C s
Vector 136 Occ=0.000000D+00 E= 8.237410D-01
MO Center= 1.5D-01, 6.1D-02, -3.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.660722 4 C s 68 -6.265904 3 C s
126 6.231555 5 C s 190 5.234070 7 C py
213 4.026813 8 C s 267 -3.665673 10 S s
157 -3.401029 6 C py 217 3.185203 8 C s
155 -3.103147 6 C s 161 -2.915827 6 C py
Vector 137 Occ=0.000000D+00 E= 8.376305D-01
MO Center= 1.5D-01, -7.8D-02, 7.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.322762 8 C s 274 9.369175 10 S s
161 8.262131 6 C py 72 -7.638799 3 C s
101 -7.565554 4 C s 126 -7.099519 5 C s
160 -5.115305 6 C px 159 5.045503 6 C s
130 4.987668 5 C s 102 -4.022358 4 C px
Vector 138 Occ=0.000000D+00 E= 8.399973D-01
MO Center= 6.9D-01, -6.5D-02, 4.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 10.053113 10 S s 161 8.565169 6 C py
213 7.103643 8 C s 159 7.015523 6 C s
217 -6.951523 8 C s 101 -5.377970 4 C s
160 -5.178434 6 C px 162 -4.939798 6 C pz
103 3.824272 4 C py 190 -3.665654 7 C py
Vector 139 Occ=0.000000D+00 E= 8.518539D-01
MO Center= 1.9D-01, 2.8D-01, 3.7D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.638304 3 C s 217 -24.995635 8 C s
188 -14.051193 7 C s 159 13.866526 6 C s
274 12.169249 10 S s 160 -11.959646 6 C px
68 11.600123 3 C s 74 -10.721991 3 C py
155 8.783264 6 C s 161 8.752959 6 C py
Vector 140 Occ=0.000000D+00 E= 8.697548D-01
MO Center= 1.2D+00, -1.2D+00, 6.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.159220 3 C s 184 10.925548 7 C s
217 -10.338643 8 C s 155 -9.212867 6 C s
159 8.391203 6 C s 274 -7.613292 10 S s
213 -6.435728 8 C s 126 5.813551 5 C s
74 -5.419487 3 C py 188 -4.659078 7 C s
Vector 141 Occ=0.000000D+00 E= 8.733148D-01
MO Center= 2.2D-01, -6.1D-01, 2.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.701354 6 C s 213 5.524975 8 C s
101 -5.065415 4 C s 217 -4.997429 8 C s
102 -4.773247 4 C px 10 -4.648407 1 C s
97 -4.488071 4 C s 267 -4.307568 10 S s
74 -4.107779 3 C py 132 3.955261 5 C py
Vector 142 Occ=0.000000D+00 E= 8.871671D-01
MO Center= -7.1D-02, 5.2D-01, -1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.236540 6 C s 217 -4.257539 8 C s
74 -4.040395 3 C py 10 -3.401677 1 C s
103 2.686792 4 C py 43 2.380084 2 O s
102 -2.230067 4 C px 97 1.878487 4 C s
161 1.678612 6 C py 101 -1.611991 4 C s
Vector 143 Occ=0.000000D+00 E= 9.069920D-01
MO Center= -1.3D+00, 1.5D+00, -7.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -18.379775 6 C s 10 18.021749 1 C s
43 -10.859138 2 O s 102 10.091517 4 C px
74 9.293326 3 C py 132 -8.587168 5 C py
101 8.476466 4 C s 130 -6.705721 5 C s
72 6.663069 3 C s 104 6.626624 4 C pz
Vector 144 Occ=0.000000D+00 E= 9.093394D-01
MO Center= 1.6D-01, 4.2D-01, 1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.871808 3 C s 155 -9.051924 6 C s
102 4.519406 4 C px 97 -4.414162 4 C s
132 -4.287264 5 C py 159 -4.268746 6 C s
215 -4.066940 8 C py 128 -3.767577 5 C py
131 -3.568962 5 C px 98 3.465019 4 C px
Vector 145 Occ=0.000000D+00 E= 9.384464D-01
MO Center= 6.3D-01, -4.3D-01, 5.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.606662 3 C s 213 -6.618821 8 C s
68 6.309843 3 C s 10 5.855018 1 C s
217 -5.306716 8 C s 43 -5.017732 2 O s
98 4.667208 4 C px 128 -4.069775 5 C py
70 3.400474 3 C py 215 3.376124 8 C py
Vector 146 Occ=0.000000D+00 E= 9.422980D-01
MO Center= 4.1D-01, -2.1D-01, 4.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.645667 6 C s 217 -7.383290 8 C s
68 5.207835 3 C s 213 -4.476366 8 C s
98 4.288653 4 C px 10 4.213029 1 C s
72 4.012934 3 C s 126 -3.857066 5 C s
184 3.640060 7 C s 188 -3.271842 7 C s
Vector 147 Occ=0.000000D+00 E= 9.527901D-01
MO Center= 4.9D-01, 8.8D-02, 4.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.838887 8 C s 126 -9.647542 5 C s
184 -9.210166 7 C s 97 8.752067 4 C s
72 -6.339873 3 C s 155 6.232363 6 C s
68 -5.171121 3 C s 10 4.721030 1 C s
217 4.563921 8 C s 130 4.030837 5 C s
Vector 148 Occ=0.000000D+00 E= 9.738253D-01
MO Center= 5.4D-01, -1.2D+00, 8.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.131911 6 C s 217 -14.052923 8 C s
72 9.812368 3 C s 188 -6.582509 7 C s
74 -5.773960 3 C py 68 5.315303 3 C s
43 -4.719934 2 O s 155 -4.664203 6 C s
10 4.402159 1 C s 185 3.328596 7 C px
Vector 149 Occ=0.000000D+00 E= 9.859065D-01
MO Center= 2.5D-01, -4.9D-01, 3.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.129598 8 C s 159 -4.110712 6 C s
213 4.043883 8 C s 72 -3.938416 3 C s
188 3.374688 7 C s 246 -3.245674 9 O s
155 2.969584 6 C s 184 -2.982147 7 C s
74 2.285235 3 C py 216 -2.245534 8 C pz
Vector 150 Occ=0.000000D+00 E= 9.941932D-01
MO Center= -2.5D-01, -7.8D-02, -9.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.455868 3 C s 213 6.864882 8 C s
184 -5.537010 7 C s 217 -3.942519 8 C s
215 -3.659602 8 C py 68 3.282525 3 C s
159 3.237465 6 C s 155 3.157396 6 C s
214 2.803523 8 C px 10 2.605497 1 C s
Vector 151 Occ=0.000000D+00 E= 1.007649D+00
MO Center= -1.9D+00, 1.2D+00, -1.1D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.477094 3 C s 217 -3.659055 8 C s
213 3.599275 8 C s 10 3.575049 1 C s
101 3.559729 4 C s 68 2.973465 3 C s
43 -2.604062 2 O s 188 -2.273147 7 C s
274 -2.259513 10 S s 130 -2.078053 5 C s
Vector 152 Occ=0.000000D+00 E= 1.021870D+00
MO Center= -1.2D-01, 1.5D-01, -1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.212986 3 C s 68 13.685176 3 C s
159 13.328264 6 C s 217 -12.064139 8 C s
97 -7.854084 4 C s 43 -6.664319 2 O s
10 6.370381 1 C s 213 6.259137 8 C s
188 -6.149906 7 C s 74 -5.368848 3 C py
Vector 153 Occ=0.000000D+00 E= 1.029321D+00
MO Center= -1.8D-01, 1.9D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.630274 3 C s 217 -9.334196 8 C s
10 7.687313 1 C s 101 6.669839 4 C s
188 -6.003692 7 C s 43 -5.430341 2 O s
184 -5.383361 7 C s 130 -4.333927 5 C s
160 -3.916918 6 C px 132 -3.847468 5 C py
Vector 154 Occ=0.000000D+00 E= 1.045332D+00
MO Center= 1.9D-02, 3.5D-01, 3.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -7.993516 3 C py 68 -7.849393 3 C s
97 7.835542 4 C s 43 7.412145 2 O s
155 6.189140 6 C s 213 -6.035225 8 C s
159 -5.887835 6 C s 184 -4.162970 7 C s
98 -4.091580 4 C px 161 -3.962639 6 C py
Vector 155 Occ=0.000000D+00 E= 1.068881D+00
MO Center= 5.7D-01, -1.9D-01, 4.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.576109 3 C s 184 -15.537088 7 C s
217 -14.266759 8 C s 126 11.601796 5 C s
159 10.409255 6 C s 156 -8.503018 6 C px
188 -8.286616 7 C s 157 -7.458393 6 C py
68 7.140952 3 C s 128 -6.308409 5 C py
Vector 156 Occ=0.000000D+00 E= 1.085489D+00
MO Center= -1.4D-01, 4.3D-01, -2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.340357 3 C s 217 -12.633374 8 C s
70 -9.012435 3 C py 97 8.675506 4 C s
188 -8.435812 7 C s 215 -7.938303 8 C py
101 7.738167 4 C s 130 -7.395834 5 C s
213 -7.188656 8 C s 69 -6.163415 3 C px
Vector 157 Occ=0.000000D+00 E= 1.089717D+00
MO Center= -3.3D-01, 3.2D-01, -2.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.163301 3 C s 217 -15.928003 8 C s
101 12.357339 4 C s 130 -11.327560 5 C s
188 -11.383346 7 C s 97 9.513866 4 C s
126 -9.278108 5 C s 132 -8.163522 5 C py
69 -8.001236 3 C px 43 -7.828106 2 O s
Vector 158 Occ=0.000000D+00 E= 1.106466D+00
MO Center= 1.4D-01, -4.4D-02, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.564308 4 C s 215 -6.160824 8 C py
186 5.818533 7 C py 214 -4.864390 8 C px
246 -4.852989 9 O s 10 -4.186732 1 C s
99 -4.027522 4 C py 127 3.841508 5 C px
126 -3.759235 5 C s 98 -3.533806 4 C px
Vector 159 Occ=0.000000D+00 E= 1.140209D+00
MO Center= -7.4D-01, 1.9D-01, -3.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 9.920948 8 C py 213 9.663810 8 C s
70 9.518460 3 C py 97 -7.060816 4 C s
185 -5.934165 7 C px 10 5.182007 1 C s
43 -5.106067 2 O s 157 -4.862125 6 C py
69 4.507254 3 C px 68 -3.908312 3 C s
Vector 160 Occ=0.000000D+00 E= 1.152888D+00
MO Center= -8.6D-01, 7.4D-01, -5.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.913242 3 C s 217 -4.122662 8 C s
214 3.269529 8 C px 246 2.566206 9 O s
188 -2.285970 7 C s 71 -2.126262 3 C pz
68 -2.073596 3 C s 97 1.951708 4 C s
69 -1.816863 3 C px 98 -1.765928 4 C px
Vector 161 Occ=0.000000D+00 E= 1.163681D+00
MO Center= 3.5D-01, 4.4D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.108318 5 C s 274 5.028968 10 S s
217 -4.130952 8 C s 184 -3.757541 7 C s
160 -3.555059 6 C px 97 -3.084798 4 C s
161 3.016919 6 C py 155 -2.712820 6 C s
157 -2.723382 6 C py 99 2.457700 4 C py
Vector 162 Occ=0.000000D+00 E= 1.171857D+00
MO Center= -1.2D+00, 8.4D-01, -6.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.332140 7 C s 214 -7.829914 8 C px
68 7.494896 3 C s 97 -6.944261 4 C s
217 5.742095 8 C s 72 -5.654783 3 C s
246 -5.455421 9 O s 216 -5.351819 8 C pz
70 -5.176573 3 C py 213 -4.962251 8 C s
Vector 163 Occ=0.000000D+00 E= 1.182348D+00
MO Center= -4.3D-01, 1.2D+00, -1.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.616914 5 C s 97 -4.040802 4 C s
99 4.046103 4 C py 184 -3.838650 7 C s
274 3.526353 10 S s 217 -2.841945 8 C s
161 2.447843 6 C py 159 2.427634 6 C s
160 -2.214260 6 C px 10 -2.175488 1 C s
Vector 164 Occ=0.000000D+00 E= 1.190389D+00
MO Center= -4.9D-01, 7.5D-01, -1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.893429 3 C s 97 -10.484480 4 C s
155 -8.890491 6 C s 126 6.566533 5 C s
99 6.261767 4 C py 213 -6.221397 8 C s
274 4.718956 10 S s 184 4.267183 7 C s
70 -4.198533 3 C py 161 4.020983 6 C py
Vector 165 Occ=0.000000D+00 E= 1.221617D+00
MO Center= -7.6D-01, 6.0D-01, -4.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.693124 3 C s 43 -2.755889 2 O s
97 -2.420423 4 C s 10 2.271762 1 C s
159 -2.114029 6 C s 217 1.905546 8 C s
213 -1.646263 8 C s 126 1.569764 5 C s
74 1.533834 3 C py 216 -1.421962 8 C pz
Vector 166 Occ=0.000000D+00 E= 1.236015D+00
MO Center= -1.4D+00, 1.4D+00, -7.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.336016 8 C s 68 6.597656 3 C s
159 -5.752122 6 C s 43 -5.232358 2 O s
74 5.186793 3 C py 188 4.757520 7 C s
72 -4.594577 3 C s 126 -4.301666 5 C s
160 3.874516 6 C px 157 3.653893 6 C py
Vector 167 Occ=0.000000D+00 E= 1.241390D+00
MO Center= -1.1D+00, 9.1D-01, -6.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.405038 8 C s 159 -3.251765 6 C s
68 3.145347 3 C s 184 2.782139 7 C s
72 -2.501113 3 C s 188 2.484270 7 C s
160 2.366183 6 C px 274 -2.314375 10 S s
126 2.204438 5 C s 161 -1.944617 6 C py
Vector 168 Occ=0.000000D+00 E= 1.259876D+00
MO Center= -2.1D-01, 7.6D-01, -6.5D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.745407 3 C s 97 -16.618273 4 C s
213 -14.987794 8 C s 155 -14.737379 6 C s
184 13.708917 7 C s 126 11.421442 5 C s
127 -7.249741 5 C px 156 6.941062 6 C px
186 6.151073 7 C py 99 5.929834 4 C py
Vector 169 Occ=0.000000D+00 E= 1.267506D+00
MO Center= -8.9D-01, 1.0D+00, -5.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.858335 5 C s 159 -11.618239 6 C s
184 11.436290 7 C s 155 -10.115395 6 C s
68 9.844439 3 C s 97 -9.101827 4 C s
217 8.585382 8 C s 157 -6.834618 6 C py
186 6.694854 7 C py 102 5.766293 4 C px
Vector 170 Occ=0.000000D+00 E= 1.282043D+00
MO Center= -1.9D+00, 9.6D-01, -1.1D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -7.361164 8 C s 184 7.183055 7 C s
72 6.313926 3 C s 246 3.335973 9 O s
155 -3.146208 6 C s 274 -3.031115 10 S s
186 2.979425 7 C py 161 -2.963122 6 C py
69 -2.831444 3 C px 126 2.841643 5 C s
Vector 171 Occ=0.000000D+00 E= 1.304354D+00
MO Center= -4.7D-01, -9.1D-02, -2.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 20.937425 7 C s 126 18.160572 5 C s
155 -15.943926 6 C s 97 -14.157272 4 C s
68 9.223533 3 C s 213 -9.151965 8 C s
186 7.750078 7 C py 99 7.137396 4 C py
214 -6.821103 8 C px 39 6.749044 2 O s
Vector 172 Occ=0.000000D+00 E= 1.308007D+00
MO Center= -6.6D-01, 2.2D-01, -2.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 32.404018 8 C s 155 28.155748 6 C s
97 26.071417 4 C s 126 -26.154502 5 C s
184 -24.998315 7 C s 68 -24.624761 3 C s
186 -12.231826 7 C py 70 11.409152 3 C py
99 -11.109157 4 C py 214 10.574009 8 C px
Vector 173 Occ=0.000000D+00 E= 1.321344D+00
MO Center= -5.1D-01, 4.4D-01, -4.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.265414 8 C s 126 5.805645 5 C s
68 3.275460 3 C s 214 -2.781492 8 C px
155 -2.583400 6 C s 128 -2.492887 5 C py
246 -2.424081 9 O s 157 -2.391298 6 C py
187 -2.023624 7 C pz 10 2.011475 1 C s
Vector 174 Occ=0.000000D+00 E= 1.331799D+00
MO Center= -5.5D-03, 1.3D-01, 2.1D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.781136 4 C s 184 -16.233125 7 C s
155 10.023257 6 C s 213 7.002651 8 C s
99 -6.122019 4 C py 156 -5.454352 6 C px
68 -5.413149 3 C s 186 -5.012862 7 C py
159 4.376531 6 C s 126 -4.246210 5 C s
Vector 175 Occ=0.000000D+00 E= 1.354214D+00
MO Center= -1.0D+00, 2.4D-01, -5.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -16.676008 5 C s 72 15.303302 3 C s
217 -12.753351 8 C s 213 10.960597 8 C s
155 10.734088 6 C s 97 8.299503 4 C s
188 -8.216301 7 C s 99 -6.101984 4 C py
127 6.058128 5 C px 68 -5.897859 3 C s
Vector 176 Occ=0.000000D+00 E= 1.369101D+00
MO Center= -6.7D-01, 5.0D-01, -4.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.773979 6 C s 184 -2.467653 7 C s
213 2.467887 8 C s 155 1.743354 6 C s
10 -1.722275 1 C s 98 1.638047 4 C px
101 -1.638030 4 C s 68 -1.595668 3 C s
156 -1.590933 6 C px 102 -1.451712 4 C px
Vector 177 Occ=0.000000D+00 E= 1.373246D+00
MO Center= -1.3D+00, 2.4D-01, -9.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.716842 5 C s 217 4.769451 8 C s
72 -4.612946 3 C s 213 -4.547795 8 C s
159 -4.294180 6 C s 155 -4.122719 6 C s
218 2.616883 8 C px 98 -2.600944 4 C px
188 2.457574 7 C s 127 -2.366213 5 C px
Vector 178 Occ=0.000000D+00 E= 1.379462D+00
MO Center= -1.9D-01, -2.2D-03, -1.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.983015 4 C s 126 -9.748422 5 C s
184 -7.651998 7 C s 213 7.575677 8 C s
10 -5.102311 1 C s 155 -4.994633 6 C s
214 4.688208 8 C px 99 -4.004768 4 C py
242 3.950767 9 O s 127 3.381826 5 C px
Vector 179 Occ=0.000000D+00 E= 1.381948D+00
MO Center= -3.7D-01, 3.2D-02, -2.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.915085 6 C s 97 -7.969095 4 C s
185 -6.902896 7 C px 184 6.506497 7 C s
10 -5.560923 1 C s 215 5.504084 8 C py
68 -5.213806 3 C s 43 5.164669 2 O s
69 4.481895 3 C px 187 -4.442882 7 C pz
Vector 180 Occ=0.000000D+00 E= 1.404779D+00
MO Center= -4.9D-01, 4.7D-01, -2.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.162764 1 C s 72 6.951665 3 C s
242 -4.350525 9 O s 217 -3.630328 8 C s
130 -3.253998 5 C s 215 -3.058933 8 C py
43 -3.020611 2 O s 101 3.018373 4 C s
185 2.819434 7 C px 188 -2.680327 7 C s
Vector 181 Occ=0.000000D+00 E= 1.413724D+00
MO Center= -4.2D-01, 4.6D-01, -1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.749332 4 C s 10 -6.614309 1 C s
14 -6.032405 1 C s 72 5.531876 3 C s
98 -5.132825 4 C px 242 5.040005 9 O s
126 4.846380 5 C s 215 4.755292 8 C py
68 -4.284855 3 C s 159 -4.190046 6 C s
Vector 182 Occ=0.000000D+00 E= 1.423868D+00
MO Center= -4.9D-01, 5.1D-01, -1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.210087 3 C s 155 -12.997951 6 C s
159 9.495466 6 C s 217 -8.364031 8 C s
184 7.328659 7 C s 97 -7.274501 4 C s
69 6.716910 3 C px 72 6.560102 3 C s
98 4.681935 4 C px 14 -4.536093 1 C s
Vector 183 Occ=0.000000D+00 E= 1.448067D+00
MO Center= -6.8D-01, 7.2D-01, -3.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.116817 3 C s 213 -9.354344 8 C s
184 7.861476 7 C s 217 6.101182 8 C s
155 -5.065729 6 C s 274 -4.292147 10 S s
72 -3.961583 3 C s 188 3.922378 7 C s
186 3.792830 7 C py 214 -3.716586 8 C px
Vector 184 Occ=0.000000D+00 E= 1.460537D+00
MO Center= -4.9D-01, 3.0D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.078665 3 C s 98 6.107523 4 C px
10 5.292197 1 C s 128 -4.943056 5 C py
39 -4.422232 2 O s 126 -3.998633 5 C s
100 3.970533 4 C pz 14 3.617355 1 C s
43 -3.325535 2 O s 155 -3.280655 6 C s
Vector 185 Occ=0.000000D+00 E= 1.465083D+00
MO Center= 5.6D-01, -5.5D-01, 6.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.741551 5 C s 184 8.772879 7 C s
155 -6.758526 6 C s 274 -5.237485 10 S s
72 4.771940 3 C s 98 -3.884381 4 C px
161 -3.557006 6 C py 101 3.374932 4 C s
186 3.218556 7 C py 127 -3.021941 5 C px
Vector 186 Occ=0.000000D+00 E= 1.473771D+00
MO Center= 4.1D-01, 4.6D-01, 2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.168352 6 C s 184 -9.154062 7 C s
217 8.964983 8 C s 72 -8.639349 3 C s
97 7.239577 4 C s 213 -6.990245 8 C s
10 -6.851595 1 C s 159 -6.009432 6 C s
98 -5.881826 4 C px 128 5.095757 5 C py
Vector 187 Occ=0.000000D+00 E= 1.481325D+00
MO Center= -9.0D-01, 8.4D-01, -4.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.437778 3 C s 126 19.391169 5 C s
97 -15.266842 4 C s 155 -14.122441 6 C s
184 12.709437 7 C s 213 -10.743941 8 C s
214 -9.560072 8 C px 242 -9.529648 9 O s
70 -8.650808 3 C py 215 -8.161325 8 C py
Vector 188 Occ=0.000000D+00 E= 1.492685D+00
MO Center= -8.1D-01, 5.4D-01, -5.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.519853 4 C s 217 7.573491 8 C s
72 -6.706611 3 C s 213 -6.458861 8 C s
39 5.824675 2 O s 68 -5.530516 3 C s
70 -5.549392 3 C py 184 5.150529 7 C s
188 4.919842 7 C s 155 -3.821092 6 C s
Vector 189 Occ=0.000000D+00 E= 1.501325D+00
MO Center= -5.3D-01, 3.1D-01, -3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.255955 6 C s 184 -14.799254 7 C s
68 -12.218648 3 C s 126 -11.075545 5 C s
70 8.786259 3 C py 213 8.814790 8 C s
214 7.692465 8 C px 186 -6.419731 7 C py
242 5.701492 9 O s 216 5.419412 8 C pz
Vector 190 Occ=0.000000D+00 E= 1.510427D+00
MO Center= 5.7D-01, -4.0D-01, 3.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.537616 7 C s 68 9.289335 3 C s
155 -9.323797 6 C s 126 6.480898 5 C s
97 -6.016065 4 C s 274 5.808972 10 S s
156 4.856827 6 C px 185 4.013540 7 C px
72 -3.660382 3 C s 161 3.382420 6 C py
Vector 191 Occ=0.000000D+00 E= 1.518813D+00
MO Center= -1.7D-01, 1.7D-01, 7.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.861176 4 C s 126 -7.410921 5 C s
213 -7.151168 8 C s 72 -6.317063 3 C s
155 4.997736 6 C s 217 4.725881 8 C s
99 -4.078748 4 C py 127 3.974015 5 C px
185 -3.449698 7 C px 128 -3.076661 5 C py
Vector 192 Occ=0.000000D+00 E= 1.531331D+00
MO Center= -3.3D-01, 1.0D+00, -1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.298444 7 C s 155 -10.677249 6 C s
72 -9.810198 3 C s 97 8.092454 4 C s
101 -7.130768 4 C s 132 6.339261 5 C py
130 5.582925 5 C s 14 -5.478872 1 C s
213 -5.241790 8 C s 159 4.979646 6 C s
Vector 193 Occ=0.000000D+00 E= 1.533908D+00
MO Center= -2.8D-02, 5.4D-01, -7.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.224227 4 C s 213 -11.484749 8 C s
126 -8.550053 5 C s 155 6.609338 6 C s
99 -5.994940 4 C py 127 5.841055 5 C px
128 -4.870965 5 C py 39 -3.919662 2 O s
156 -3.884494 6 C px 129 3.507224 5 C pz
Vector 194 Occ=0.000000D+00 E= 1.558414D+00
MO Center= 2.3D-01, 6.5D-01, 1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -16.780039 6 C s 126 16.683657 5 C s
217 -13.032325 8 C s 72 11.163504 3 C s
159 10.457273 6 C s 68 -9.186444 3 C s
74 -7.080472 3 C py 188 -6.606065 7 C s
157 -6.407725 6 C py 128 -4.979253 5 C py
Vector 195 Occ=0.000000D+00 E= 1.576052D+00
MO Center= -7.8D-01, 1.9D-01, -3.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.137670 3 C s 97 -15.727561 4 C s
72 -11.202926 3 C s 126 11.170946 5 C s
217 10.690165 8 C s 157 -9.328347 6 C py
214 -8.703046 8 C px 69 7.966854 3 C px
128 -7.379411 5 C py 213 -7.079763 8 C s
Vector 196 Occ=0.000000D+00 E= 1.581511D+00
MO Center= -2.2D+00, 1.3D+00, -1.3D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.718556 3 C s 217 7.350259 8 C s
97 -7.144042 4 C s 159 -6.593477 6 C s
72 -5.183918 3 C s 188 3.823518 7 C s
126 3.723282 5 C s 320 -3.587900 13 H s
74 3.451793 3 C py 157 -3.237617 6 C py
Vector 197 Occ=0.000000D+00 E= 1.599291D+00
MO Center= -1.6D+00, 1.4D+00, -8.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.170103 6 C s 217 -8.722675 8 C s
74 -6.943321 3 C py 126 6.512776 5 C s
97 -6.088127 4 C s 102 -5.729123 4 C px
128 -5.434132 5 C py 98 5.368554 4 C px
101 -5.112815 4 C s 132 5.114927 5 C py
Vector 198 Occ=0.000000D+00 E= 1.605443D+00
MO Center= 8.3D-02, 6.0D-01, 7.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.480982 3 C s 126 -8.645743 5 C s
217 6.475353 8 C s 159 -5.629271 6 C s
14 -5.228900 1 C s 215 -4.618866 8 C py
184 -4.415584 7 C s 155 4.384799 6 C s
131 -4.040580 5 C px 214 3.960405 8 C px
Vector 199 Occ=0.000000D+00 E= 1.621165D+00
MO Center= -6.3D-01, 9.9D-01, -3.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 15.439271 3 C py 213 11.636436 8 C s
39 -10.815412 2 O s 215 8.868167 8 C py
72 -8.059108 3 C s 217 7.875172 8 C s
98 7.513700 4 C px 128 -6.794013 5 C py
10 6.403915 1 C s 43 -6.423423 2 O s
Vector 200 Occ=0.000000D+00 E= 1.640479D+00
MO Center= -7.3D-01, 5.6D-01, -4.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.825735 1 C s 126 -10.926575 5 C s
155 8.815481 6 C s 242 -7.262226 9 O s
214 -6.472396 8 C px 69 6.097244 3 C px
39 5.988411 2 O s 184 -5.733444 7 C s
216 -4.380544 8 C pz 71 4.264665 3 C pz
Vector 201 Occ=0.000000D+00 E= 1.652231D+00
MO Center= -6.4D-01, 7.3D-01, -3.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.085335 1 C s 184 -12.414178 7 C s
159 -11.202869 6 C s 213 7.459752 8 C s
43 -7.030986 2 O s 217 6.360858 8 C s
242 6.009397 9 O s 214 5.767393 8 C px
101 5.692261 4 C s 103 -5.669526 4 C py
Vector 202 Occ=0.000000D+00 E= 1.666115D+00
MO Center= 4.4D-01, 8.2D-02, 4.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.780662 6 C s 102 -3.716456 4 C px
132 3.320927 5 C py 214 3.193702 8 C px
213 3.080388 8 C s 101 -2.781447 4 C s
186 -2.584369 7 C py 74 -2.512427 3 C py
267 -2.483791 10 S s 162 2.254428 6 C pz
Vector 203 Occ=0.000000D+00 E= 1.685009D+00
MO Center= -7.5D-02, -2.2D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.189703 1 C s 184 12.574102 7 C s
213 -9.853947 8 C s 159 8.693216 6 C s
14 7.060957 1 C s 267 -7.034716 10 S s
68 6.072586 3 C s 74 -4.760648 3 C py
72 -4.601010 3 C s 160 4.506250 6 C px
Vector 204 Occ=0.000000D+00 E= 1.690915D+00
MO Center= 2.1D-02, -5.3D-01, -8.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.648993 8 C s 155 17.554257 6 C s
184 -16.141451 7 C s 68 -10.736028 3 C s
97 8.203713 4 C s 217 7.901891 8 C s
267 -7.436122 10 S s 126 -7.171541 5 C s
159 -6.422489 6 C s 161 -5.743900 6 C py
Vector 205 Occ=0.000000D+00 E= 1.700483D+00
MO Center= -5.2D-01, 3.2D-01, -2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.118401 3 C s 184 7.053997 7 C s
97 -6.902658 4 C s 126 6.706706 5 C s
155 -6.314600 6 C s 213 -4.814647 8 C s
72 4.265034 3 C s 10 4.184398 1 C s
43 -3.479245 2 O s 157 -2.842602 6 C py
Vector 206 Occ=0.000000D+00 E= 1.713863D+00
MO Center= -1.4D-01, 1.2D-01, -9.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.904965 4 C s 213 23.799748 8 C s
184 -15.438391 7 C s 126 -15.356312 5 C s
68 -13.206194 3 C s 155 12.565974 6 C s
10 10.591604 1 C s 274 9.603105 10 S s
161 9.350801 6 C py 214 9.245208 8 C px
Vector 207 Occ=0.000000D+00 E= 1.726829D+00
MO Center= -2.3D-01, 7.8D-01, -1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.234277 7 C s 10 10.434135 1 C s
159 -5.535781 6 C s 68 -5.214693 3 C s
6 -4.890199 1 C s 155 -4.619608 6 C s
126 -4.445648 5 C s 213 -4.274511 8 C s
215 4.242370 8 C py 43 -3.533926 2 O s
Vector 208 Occ=0.000000D+00 E= 1.733074D+00
MO Center= -7.7D-01, 1.0D+00, -4.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 27.707651 3 C s 213 -21.831102 8 C s
97 -21.397408 4 C s 184 19.573198 7 C s
126 18.351476 5 C s 10 15.127406 1 C s
155 -14.701016 6 C s 72 13.170536 3 C s
217 -11.291356 8 C s 69 8.808987 3 C px
Vector 209 Occ=0.000000D+00 E= 1.790640D+00
MO Center= 2.2D-02, 5.2D-03, 2.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.259505 7 C s 217 -12.489376 8 C s
155 -12.109755 6 C s 97 -11.271006 4 C s
72 10.951966 3 C s 126 10.423382 5 C s
213 -9.847843 8 C s 159 9.283160 6 C s
68 9.072380 3 C s 215 6.229160 8 C py
Vector 210 Occ=0.000000D+00 E= 1.798997D+00
MO Center= -1.9D+00, 1.6D+00, -1.1D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.384035 1 C s 6 -10.993838 1 C s
97 -10.552151 4 C s 27 -7.362624 1 C dyy
69 6.751260 3 C px 43 -6.493781 2 O s
29 -6.290302 1 C dzz 68 5.760925 3 C s
24 -5.328149 1 C dxx 98 5.297577 4 C px
Vector 211 Occ=0.000000D+00 E= 1.844075D+00
MO Center= -1.1D+00, 5.8D-01, -6.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.645240 3 C s 213 -15.174122 8 C s
70 -9.355854 3 C py 97 -9.044041 4 C s
72 8.888543 3 C s 155 -8.721988 6 C s
215 -8.685161 8 C py 126 8.277065 5 C s
184 8.081050 7 C s 242 -7.486587 9 O s
Vector 212 Occ=0.000000D+00 E= 1.859571D+00
MO Center= 7.5D-01, -4.3D-01, 4.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.460993 3 C s 126 3.949045 5 C s
213 -3.800073 8 C s 217 -3.727812 8 C s
186 3.487224 7 C py 190 3.232023 7 C py
350 3.017574 16 H s 131 2.894818 5 C px
351 2.822282 16 H s 188 -2.514733 7 C s
Vector 213 Occ=0.000000D+00 E= 1.902218D+00
MO Center= 1.3D+00, -1.2D+00, 7.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.166631 3 C s 217 -9.336918 8 C s
188 -5.401027 7 C s 160 -4.210593 6 C px
213 -3.956976 8 C s 159 3.487131 6 C s
219 -3.260208 8 C py 128 3.213685 5 C py
215 -3.194831 8 C py 74 -3.105750 3 C py
Vector 214 Occ=0.000000D+00 E= 1.941060D+00
MO Center= 5.9D-01, -1.3D+00, 3.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.145981 7 C s 155 -7.086895 6 C s
97 -6.014136 4 C s 68 5.333278 3 C s
213 -5.240283 8 C s 156 4.754545 6 C px
185 4.428103 7 C px 126 3.827572 5 C s
214 -3.742458 8 C px 242 -3.483939 9 O s
Vector 215 Occ=0.000000D+00 E= 1.964352D+00
MO Center= 5.3D-01, -1.0D+00, 2.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 3.325571 10 S s 97 -2.817576 4 C s
217 -2.661378 8 C s 159 2.413314 6 C s
160 -2.263666 6 C px 161 2.174292 6 C py
200 -1.991254 7 C dxz 68 1.764491 3 C s
281 -1.763958 10 S px 188 -1.506520 7 C s
Vector 216 Occ=0.000000D+00 E= 1.983886D+00
MO Center= -1.1D+00, 9.0D-02, -7.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.168017 10 S s 10 -1.770449 1 C s
97 -1.590285 4 C s 14 -1.528365 1 C s
231 -1.524210 8 C dyz 68 1.433881 3 C s
39 1.270763 2 O s 198 -1.244793 7 C dxx
70 -1.203987 3 C py 213 -1.199360 8 C s
Vector 217 Occ=0.000000D+00 E= 2.038084D+00
MO Center= 9.6D-01, -8.2D-01, 6.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.195357 8 C s 184 -6.462823 7 C s
70 5.471757 3 C py 126 5.262546 5 C s
157 -5.114533 6 C py 215 4.615200 8 C py
217 4.408833 8 C s 72 -4.262416 3 C s
185 -4.218553 7 C px 128 -3.902672 5 C py
Vector 218 Occ=0.000000D+00 E= 2.068563D+00
MO Center= 3.8D-01, -1.6D-01, 2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.847496 6 C s 274 -4.282572 10 S s
155 4.117699 6 C s 184 -3.973237 7 C s
217 -3.906653 8 C s 72 3.794626 3 C s
126 -3.435540 5 C s 157 3.035725 6 C py
340 2.660640 15 H s 97 2.636559 4 C s
Vector 219 Occ=0.000000D+00 E= 2.077242D+00
MO Center= -1.2D-02, 5.5D-02, -8.7D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.894330 7 C s 159 5.403352 6 C s
155 4.565251 6 C s 274 -3.953687 10 S s
68 -3.867084 3 C s 213 3.769590 8 C s
340 2.723307 15 H s 156 -2.606726 6 C px
186 -2.530107 7 C py 74 -2.382281 3 C py
Vector 220 Occ=0.000000D+00 E= 2.095732D+00
MO Center= 5.6D-01, 1.5D-01, 3.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.264616 6 C dxy 155 6.166222 6 C s
217 -5.345868 8 C s 184 -4.959733 7 C s
72 4.664933 3 C s 126 -3.975168 5 C s
173 3.964727 6 C dyz 159 3.873942 6 C s
141 3.833218 5 C dxy 340 -3.502413 15 H s
Vector 221 Occ=0.000000D+00 E= 2.126639D+00
MO Center= -9.1D-03, 2.7D-02, -2.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.027844 6 C dxy 213 -5.314490 8 C s
340 -4.800607 15 H s 70 -4.639332 3 C py
141 3.757826 5 C dxy 350 -3.613472 16 H s
173 3.595385 6 C dyz 199 3.442160 7 C dxy
217 -3.324575 8 C s 155 3.265749 6 C s
Vector 222 Occ=0.000000D+00 E= 2.140030D+00
MO Center= 7.7D-01, 9.6D-01, 5.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -12.366125 5 C s 97 11.416876 4 C s
68 -7.765335 3 C s 155 6.132008 6 C s
99 -5.499896 4 C py 143 -5.009016 5 C dyy
127 4.650308 5 C px 113 4.501128 4 C dxz
213 4.448784 8 C s 184 -3.970483 7 C s
Vector 223 Occ=0.000000D+00 E= 2.193724D+00
MO Center= -1.4D+00, 1.3D+00, -8.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.871553 4 C s 126 -1.749257 5 C s
26 -1.382436 1 C dxz 217 -1.275697 8 C s
68 -1.138372 3 C s 113 1.139220 4 C dxz
170 1.049309 6 C dxy 24 0.981565 1 C dxx
72 0.944486 3 C s 55 -0.934652 2 O dxz
Vector 224 Occ=0.000000D+00 E= 2.253405D+00
MO Center= -6.5D-01, 3.5D-01, -4.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.020466 3 C s 97 8.979367 4 C s
184 -8.881556 7 C s 217 -8.673690 8 C s
126 -8.081403 5 C s 155 7.478798 6 C s
214 6.020622 8 C px 188 -5.678950 7 C s
70 5.126072 3 C py 43 -5.000701 2 O s
Vector 225 Occ=0.000000D+00 E= 2.299686D+00
MO Center= 1.6D+00, -1.2D+00, 8.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.250082 5 C s 340 -5.271606 15 H s
140 4.669941 5 C dxx 142 4.558408 5 C dxz
172 -4.106121 6 C dyy 114 -3.926824 4 C dyy
159 3.918789 6 C s 93 -3.509441 4 C s
169 -3.326269 6 C dxx 330 3.163571 14 H s
Vector 226 Occ=0.000000D+00 E= 2.353298D+00
MO Center= 8.8D-01, -6.1D-01, 4.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.105390 15 H s 114 3.572144 4 C dyy
140 -3.260960 5 C dxx 330 -3.167190 14 H s
142 -3.109371 5 C dxz 126 2.954203 5 C s
122 -2.885010 5 C s 39 -2.753160 2 O s
97 -2.495742 4 C s 10 2.218359 1 C s
Vector 227 Occ=0.000000D+00 E= 2.375425D+00
MO Center= 6.4D-01, -5.8D-01, 3.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.380930 3 C s 39 4.216161 2 O s
217 -3.728423 8 C s 201 -3.607079 7 C dyy
350 3.131296 16 H s 180 -3.094539 7 C s
227 2.686444 8 C dxx 188 -2.297497 7 C s
155 -2.145679 6 C s 229 2.108111 8 C dxz
Vector 228 Occ=0.000000D+00 E= 2.386069D+00
MO Center= -1.2D+00, 4.0D-01, -7.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.185487 3 C s 39 2.765675 2 O s
86 2.304239 3 C dyz 229 2.171046 8 C dxz
217 -2.050416 8 C s 232 1.661705 8 C dzz
330 -1.588467 14 H s 114 1.562769 4 C dyy
188 -1.497842 7 C s 231 1.447525 8 C dyz
Vector 229 Occ=0.000000D+00 E= 2.390551D+00
MO Center= 2.0D+00, -1.6D+00, 1.1D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.769427 6 C s 97 -2.450996 4 C s
10 -2.413664 1 C s 39 2.398340 2 O s
126 2.355445 5 C s 213 -2.206428 8 C s
72 -2.071654 3 C s 128 2.065714 5 C py
155 2.036068 6 C s 132 1.914503 5 C py
Vector 230 Occ=0.000000D+00 E= 2.399223D+00
MO Center= -1.5D-01, 5.4D-01, -1.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 6.467076 4 C dyy 330 -6.419203 14 H s
72 5.714282 3 C s 340 4.442273 15 H s
93 3.986105 4 C s 142 -3.453096 5 C dxz
140 -3.074375 5 C dxx 101 2.857948 4 C s
83 2.751966 3 C dxy 213 2.709395 8 C s
Vector 231 Occ=0.000000D+00 E= 2.466905D+00
MO Center= 2.1D+00, -1.9D+00, 1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.432839 7 C s 213 -5.618789 8 C s
156 4.438574 6 C px 159 -4.057190 6 C s
217 3.398845 8 C s 158 3.362777 6 C pz
70 -3.200704 3 C py 155 -2.933949 6 C s
128 2.886329 5 C py 72 -2.676352 3 C s
Vector 232 Occ=0.000000D+00 E= 2.511350D+00
MO Center= 2.1D+00, -1.9D+00, 1.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.916762 5 C s 184 -4.160541 7 C s
213 2.631597 8 C s 97 -2.582298 4 C s
157 -2.049929 6 C py 293 -1.626382 10 S dxx
122 -1.594596 5 C s 214 1.443306 8 C px
281 1.418643 10 S px 140 -1.391613 5 C dxx
Vector 233 Occ=0.000000D+00 E= 2.532611D+00
MO Center= -2.3D-01, 5.0D-01, -1.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.719636 2 O s 159 5.176290 6 C s
230 3.258643 8 C dyy 350 -3.170046 16 H s
85 -3.133264 3 C dyy 201 2.973897 7 C dyy
122 -2.842139 5 C s 93 2.778040 4 C s
103 2.754872 4 C py 83 -2.612843 3 C dxy
Vector 234 Occ=0.000000D+00 E= 2.584130D+00
MO Center= -6.2D-01, 2.5D-02, -3.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.558394 3 C dxy 39 4.465126 2 O s
159 3.418823 6 C s 86 2.936644 3 C dyz
157 -2.875186 6 C py 217 -2.852993 8 C s
229 2.835524 8 C dxz 230 -2.764469 8 C dyy
201 -2.705086 7 C dyy 200 2.593983 7 C dxz
Vector 235 Occ=0.000000D+00 E= 2.687921D+00
MO Center= -2.4D-01, 3.7D-01, -1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.004577 2 O s 70 -3.249128 3 C py
72 2.980217 3 C s 41 -2.907234 2 O py
155 2.821079 6 C s 64 -2.779157 3 C s
350 -2.738550 16 H s 242 -2.615276 9 O s
82 -2.474827 3 C dxx 84 -2.364558 3 C dxz
Vector 236 Occ=0.000000D+00 E= 2.727361D+00
MO Center= -9.7D-01, 6.4D-01, -6.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.348504 4 C s 155 5.350857 6 C s
126 -4.688810 5 C s 83 -4.447137 3 C dxy
330 4.331229 14 H s 184 -4.225867 7 C s
68 -3.867336 3 C s 114 -3.860574 4 C dyy
340 -3.817971 15 H s 213 3.569148 8 C s
Vector 237 Occ=0.000000D+00 E= 2.743887D+00
MO Center= -1.5D+00, 1.3D+00, -8.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.901952 3 C s 97 -5.380687 4 C s
68 4.740523 3 C s 330 -4.396279 14 H s
83 4.319472 3 C dxy 114 4.263155 4 C dyy
213 -4.032490 8 C s 184 3.929926 7 C s
340 3.655334 15 H s 70 -3.514072 3 C py
Vector 238 Occ=0.000000D+00 E= 2.792846D+00
MO Center= 5.2D-01, -6.3D-01, 5.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.544568 10 S s 267 2.361396 10 S s
161 2.229104 6 C py 160 -2.070874 6 C px
126 1.942932 5 C s 360 -1.733975 17 H s
184 -1.512231 7 C s 242 1.502356 9 O s
73 -1.393359 3 C px 155 -1.382307 6 C s
Vector 239 Occ=0.000000D+00 E= 2.808220D+00
MO Center= 5.8D-01, -1.2D+00, 7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.665249 3 C s 126 -3.554946 5 C s
360 2.807224 17 H s 267 -2.642163 10 S s
184 2.578544 7 C s 217 -2.442130 8 C s
157 2.381234 6 C py 156 2.227524 6 C px
97 2.160741 4 C s 242 -2.037276 9 O s
Vector 240 Occ=0.000000D+00 E= 2.823052D+00
MO Center= -9.1D-01, -6.4D-01, -4.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.808386 9 O s 214 4.151883 8 C px
274 -3.566591 10 S s 217 3.141358 8 C s
330 -2.866062 14 H s 114 2.684804 4 C dyy
83 2.612344 3 C dxy 161 -2.610459 6 C py
160 2.544212 6 C px 216 2.521426 8 C pz
Vector 241 Occ=0.000000D+00 E= 2.846936D+00
MO Center= -1.5D+00, 1.2D-02, -9.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.308534 9 O s 68 -7.599170 3 C s
228 -5.979309 8 C dxy 214 5.891252 8 C px
83 -5.450928 3 C dxy 184 -4.642111 7 C s
243 4.593685 9 O px 39 -4.451232 2 O s
159 -4.299785 6 C s 97 4.156079 4 C s
Vector 242 Occ=0.000000D+00 E= 2.987521D+00
MO Center= 8.0D-01, 3.8D-01, 5.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.560430 10 S s 14 -1.231739 1 C s
360 -1.211712 17 H s 157 -1.169987 6 C py
156 -1.136958 6 C px 161 1.122486 6 C py
96 1.043354 4 C pz 154 -0.978163 6 C pz
162 -0.956882 6 C pz 185 -0.916430 7 C px
Vector 243 Occ=0.000000D+00 E= 3.009236D+00
MO Center= 8.3D-01, 2.0D-01, 5.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.290413 10 S s 125 1.230357 5 C pz
155 1.082563 6 C s 340 -1.022674 15 H s
126 -0.970030 5 C s 121 -0.827379 5 C pz
170 0.788752 6 C dxy 183 -0.732392 7 C pz
300 -0.707106 11 H s 97 0.676519 4 C s
Vector 244 Occ=0.000000D+00 E= 3.021844D+00
MO Center= -1.6D+00, 2.0D+00, -9.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.763420 3 C s 300 -5.200253 11 H s
217 -5.077757 8 C s 188 -3.248719 7 C s
12 3.125373 1 C py 274 3.081775 10 S s
6 2.893943 1 C s 69 -2.876255 3 C px
97 2.633703 4 C s 10 -2.517468 1 C s
Vector 245 Occ=0.000000D+00 E= 3.040599D+00
MO Center= -4.3D-01, 2.0D-01, -2.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.800010 3 C s 68 1.210797 3 C s
67 1.093197 3 C pz 300 -1.090761 11 H s
217 -0.953380 8 C s 183 -0.920350 7 C pz
160 -0.859716 6 C px 14 -0.845520 1 C s
340 -0.800065 15 H s 73 -0.784679 3 C px
Vector 246 Occ=0.000000D+00 E= 3.062963D+00
MO Center= -4.8D-01, -2.2D-02, -2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.251712 8 C pz 213 -1.205446 8 C s
274 1.207294 10 S s 340 -1.162972 15 H s
330 -1.144825 14 H s 99 1.125473 4 C py
72 -1.118276 3 C s 97 -1.039489 4 C s
70 -0.999949 3 C py 216 -0.964163 8 C pz
Vector 247 Occ=0.000000D+00 E= 3.073968D+00
MO Center= -4.1D-01, 1.6D+00, -1.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 4.615070 14 H s 97 4.312120 4 C s
72 4.031505 3 C s 43 -3.718620 2 O s
70 3.651826 3 C py 99 -3.608059 4 C py
300 -3.398970 11 H s 39 -2.953870 2 O s
69 -2.938142 3 C px 213 2.855723 8 C s
Vector 248 Occ=0.000000D+00 E= 3.159741D+00
MO Center= -1.8D-01, 2.4D-01, -7.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.202158 8 C s 72 4.942172 3 C s
184 4.898488 7 C s 159 4.488590 6 C s
186 2.724313 7 C py 68 2.690219 3 C s
350 2.675364 16 H s 340 -2.516954 15 H s
126 -2.487796 5 C s 188 -2.467387 7 C s
Vector 249 Occ=0.000000D+00 E= 3.178008D+00
MO Center= 8.2D-02, -1.1D-01, 4.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.158597 7 C s 186 5.038048 7 C py
213 -5.012672 8 C s 68 4.351545 3 C s
214 -4.121326 8 C px 155 -3.901239 6 C s
39 3.796150 2 O s 350 3.757924 16 H s
72 2.793814 3 C s 216 -2.737299 8 C pz
Vector 250 Occ=0.000000D+00 E= 3.219490D+00
MO Center= -1.1D+00, 1.0D+00, -6.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.478497 3 C s 97 -5.896873 4 C s
39 4.183153 2 O s 10 4.062203 1 C s
99 4.079932 4 C py 217 -3.760673 8 C s
72 3.461972 3 C s 159 3.183753 6 C s
126 3.087394 5 C s 69 2.847408 3 C px
Vector 251 Occ=0.000000D+00 E= 3.239030D+00
MO Center= -5.6D-01, 7.7D-01, -2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.856522 3 C s 39 4.511922 2 O s
72 4.532745 3 C s 97 -4.158618 4 C s
217 -3.609695 8 C s 43 -3.082395 2 O s
10 2.468207 1 C s 126 2.363512 5 C s
99 2.344857 4 C py 188 -2.197648 7 C s
Vector 252 Occ=0.000000D+00 E= 3.282261D+00
MO Center= -5.6D-01, 6.1D-01, -3.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.116215 2 O s 320 2.704610 13 H s
10 -2.470009 1 C s 184 2.480695 7 C s
72 -1.698263 3 C s 213 -1.392144 8 C s
155 -1.325467 6 C s 14 1.223851 1 C s
186 1.154691 7 C py 6 -1.112011 1 C s
Vector 253 Occ=0.000000D+00 E= 3.288170D+00
MO Center= -8.2D-01, 7.0D-01, -4.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.474200 2 O s 10 -3.951383 1 C s
310 3.397494 12 H s 72 -2.972104 3 C s
320 2.884926 13 H s 242 2.485236 9 O s
246 -1.635592 9 O s 14 1.607079 1 C s
6 -1.574573 1 C s 101 -1.483862 4 C s
Vector 254 Occ=0.000000D+00 E= 3.292928D+00
MO Center= -8.8D-02, 4.4D-01, 1.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -1.990159 9 O s 184 1.825607 7 C s
213 -1.560973 8 C s 217 -1.500442 8 C s
72 1.447632 3 C s 97 -1.357682 4 C s
155 -1.290117 6 C s 126 1.243089 5 C s
214 -0.997068 8 C px 310 -0.946146 12 H s
Vector 255 Occ=0.000000D+00 E= 3.304735D+00
MO Center= -2.0D+00, 1.4D+00, -1.3D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.144944 7 C s 213 -3.614708 8 C s
126 3.107591 5 C s 242 -2.873449 9 O s
155 -2.843017 6 C s 97 -2.739597 4 C s
72 2.461217 3 C s 186 2.100808 7 C py
217 -1.645588 8 C s 214 -1.634986 8 C px
Vector 256 Occ=0.000000D+00 E= 3.311397D+00
MO Center= -1.3D+00, 1.0D+00, -6.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.792504 7 C s 213 -3.633365 8 C s
242 -3.608773 9 O s 126 3.330993 5 C s
155 -3.011869 6 C s 97 -2.695791 4 C s
186 2.270040 7 C py 72 2.236545 3 C s
274 -2.059675 10 S s 214 -1.924886 8 C px
Vector 257 Occ=0.000000D+00 E= 3.368019D+00
MO Center= -1.3D-01, 2.5D-01, -5.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.852057 5 C s 97 -6.761804 4 C s
184 4.575275 7 C s 68 4.304688 3 C s
99 3.754839 4 C py 72 3.155635 3 C s
127 -3.062165 5 C px 330 -2.669771 14 H s
122 -2.601610 5 C s 93 2.372886 4 C s
Vector 258 Occ=0.000000D+00 E= 3.417401D+00
MO Center= -9.3D-01, 4.8D-01, -5.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.225627 9 O s 213 2.745253 8 C s
155 -2.551214 6 C s 310 -2.412437 12 H s
320 -2.423009 13 H s 340 2.152717 15 H s
39 -1.956093 2 O s 6 1.899920 1 C s
14 -1.797418 1 C s 72 1.704896 3 C s
Vector 259 Occ=0.000000D+00 E= 3.447219D+00
MO Center= -5.0D-01, 6.3D-01, -2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.620023 8 C s 126 -2.177655 5 C s
242 1.851243 9 O s 184 -1.710413 7 C s
159 -1.649346 6 C s 155 1.500562 6 C s
274 1.253938 10 S s 186 -1.061177 7 C py
320 -0.923730 13 H s 216 0.913076 8 C pz
Vector 260 Occ=0.000000D+00 E= 3.457918D+00
MO Center= -3.6D-02, 3.1D-01, 1.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.261417 9 O s 155 4.771799 6 C s
184 -3.851985 7 C s 213 3.457323 8 C s
186 -3.056605 7 C py 214 2.105390 8 C px
39 1.950904 2 O s 68 -1.743711 3 C s
157 1.720794 6 C py 97 -1.619022 4 C s
Vector 261 Occ=0.000000D+00 E= 3.473624D+00
MO Center= 3.7D-01, 3.1D-01, 2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.510200 6 C s 217 -4.318724 8 C s
72 3.938606 3 C s 155 -3.927540 6 C s
126 3.862522 5 C s 213 -2.818143 8 C s
74 -2.600780 3 C py 68 2.390370 3 C s
330 -2.271996 14 H s 188 -2.136290 7 C s
Vector 262 Occ=0.000000D+00 E= 3.485312D+00
MO Center= -2.0D-01, 6.5D-01, -9.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.020497 3 C s 217 -6.785672 8 C s
97 -5.685890 4 C s 159 5.472317 6 C s
155 -3.436632 6 C s 188 -3.397366 7 C s
74 -3.287916 3 C py 340 2.427147 15 H s
184 1.931449 7 C s 93 1.830198 4 C s
Vector 263 Occ=0.000000D+00 E= 3.491606D+00
MO Center= 9.2D-03, -1.7D-01, 2.9D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.442400 6 C s 242 2.125954 9 O s
217 1.520556 8 C s 68 -1.479672 3 C s
72 -1.478765 3 C s 185 -0.982175 7 C px
196 -0.983841 7 C dyz 213 -0.967909 8 C s
39 0.862298 2 O s 184 -0.852947 7 C s
Vector 264 Occ=0.000000D+00 E= 3.499315D+00
MO Center= -2.8D-01, 4.9D-02, -1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.143608 6 C s 68 -7.319894 3 C s
242 6.142108 9 O s 97 5.023344 4 C s
184 -3.447251 7 C s 10 -2.632202 1 C s
69 -2.302157 3 C px 98 -2.217698 4 C px
127 2.193697 5 C px 217 2.154098 8 C s
Vector 265 Occ=0.000000D+00 E= 3.519696D+00
MO Center= -3.2D-01, 4.4D-01, -1.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.856885 4 C s 184 -3.497804 7 C s
242 3.393743 9 O s 213 2.633305 8 C s
10 -2.358488 1 C s 246 -1.858670 9 O s
69 -1.585018 3 C px 155 -1.383545 6 C s
171 -1.271092 6 C dxz 143 1.182774 5 C dyy
Vector 266 Occ=0.000000D+00 E= 3.547570D+00
MO Center= 4.6D-02, 7.3D-01, 7.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.142971 4 C s 213 -2.930601 8 C s
159 2.468439 6 C s 350 2.438034 16 H s
39 -2.257887 2 O s 215 -2.190452 8 C py
217 -2.180207 8 C s 127 2.125555 5 C px
99 -2.101573 4 C py 186 1.790661 7 C py
Vector 267 Occ=0.000000D+00 E= 3.552511D+00
MO Center= 3.5D-02, 1.9D-01, 3.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.907755 7 C s 213 -1.907075 8 C s
242 -1.695978 9 O s 214 -1.421907 8 C px
186 0.980918 7 C py 159 0.870719 6 C s
70 -0.825580 3 C py 156 0.820970 6 C px
274 -0.753120 10 S s 69 0.682654 3 C px
Vector 268 Occ=0.000000D+00 E= 3.569086D+00
MO Center= -4.5D-01, 6.9D-01, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.981712 7 C s 97 -5.201828 4 C s
213 -4.348667 8 C s 155 -4.041604 6 C s
242 -4.030369 9 O s 68 3.800771 3 C s
214 -3.252693 8 C px 186 2.883892 7 C py
126 2.189664 5 C s 216 -1.994176 8 C pz
Vector 269 Occ=0.000000D+00 E= 3.571560D+00
MO Center= -2.0D-01, 2.0D-01, -9.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.249633 7 C s 242 -6.090879 9 O s
213 -5.555771 8 C s 97 -5.085388 4 C s
186 5.024054 7 C py 214 -5.034578 8 C px
155 -4.540121 6 C s 216 -3.393787 8 C pz
68 3.177317 3 C s 159 -2.639676 6 C s
Vector 270 Occ=0.000000D+00 E= 3.579204D+00
MO Center= -2.2D-01, 3.2D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.705887 4 C s 71 -0.970698 3 C pz
72 0.886745 3 C s 80 0.879057 3 C dyz
225 -0.870050 8 C dyz 231 0.869358 8 C dyz
98 -0.718307 4 C px 10 -0.643842 1 C s
202 -0.639014 7 C dyz 184 -0.634168 7 C s
Vector 271 Occ=0.000000D+00 E= 3.622075D+00
MO Center= 1.8D-01, -1.3D-03, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.126135 5 C s 97 -4.282997 4 C s
213 -3.434207 8 C s 39 3.416082 2 O s
155 -2.571419 6 C s 70 -2.287643 3 C py
214 -2.294565 8 C px 159 -2.250353 6 C s
242 -1.963464 9 O s 122 -1.874036 5 C s
Vector 272 Occ=0.000000D+00 E= 3.639381D+00
MO Center= -1.5D+00, 1.3D+00, -8.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.981435 8 C s 126 -8.374822 5 C s
39 -8.070826 2 O s 155 6.686458 6 C s
184 -6.514426 7 C s 68 -6.397851 3 C s
97 6.134135 4 C s 242 5.791828 9 O s
99 -4.618311 4 C py 70 4.409033 3 C py
Vector 273 Occ=0.000000D+00 E= 3.684346D+00
MO Center= -1.2D+00, 7.1D-01, -6.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.799625 8 C s 126 -4.869058 5 C s
39 4.422777 2 O s 155 3.925363 6 C s
68 -3.396783 3 C s 184 -3.014611 7 C s
159 2.869749 6 C s 350 -2.826182 16 H s
217 -2.475108 8 C s 97 2.403558 4 C s
Vector 274 Occ=0.000000D+00 E= 3.690710D+00
MO Center= -2.0D+00, 1.5D+00, -1.2D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.086638 8 C s 310 -3.374120 12 H s
9 2.564136 1 C pz 320 2.473449 13 H s
126 -2.329931 5 C s 70 2.242785 3 C py
155 1.937194 6 C s 184 -1.943449 7 C s
28 -1.871025 1 C dyz 13 1.839672 1 C pz
Vector 275 Occ=0.000000D+00 E= 3.699243D+00
MO Center= -1.9D-01, 1.4D-01, -9.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.261923 6 C s 70 -4.710986 3 C py
39 3.936390 2 O s 217 -3.544892 8 C s
74 -3.307307 3 C py 43 3.272108 2 O s
157 2.909087 6 C py 242 -2.585707 9 O s
102 -2.487652 4 C px 99 2.420860 4 C py
Vector 276 Occ=0.000000D+00 E= 3.712249D+00
MO Center= 2.5D-01, 1.7D-01, 1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.104420 5 C s 159 0.925203 6 C s
97 -0.892338 4 C s 115 -0.832554 4 C dyz
232 -0.835842 8 C dzz 229 -0.815818 8 C dxz
39 0.774321 2 O s 310 0.768892 12 H s
129 -0.752613 5 C pz 155 -0.720913 6 C s
Vector 277 Occ=0.000000D+00 E= 3.720289D+00
MO Center= 1.5D-01, 1.7D-01, 1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.131231 8 C dxy 155 -1.088698 6 C s
68 1.019892 3 C s 97 -0.883503 4 C s
138 0.835938 5 C dyz 70 0.831355 3 C py
225 0.814955 8 C dyz 231 -0.788983 8 C dyz
126 0.727962 5 C s 222 -0.719351 8 C dxy
Vector 278 Occ=0.000000D+00 E= 3.740767D+00
MO Center= 5.7D-02, 3.7D-01, 7.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.042312 4 C s 68 14.390597 3 C s
126 10.852542 5 C s 155 -9.497497 6 C s
184 7.540565 7 C s 99 5.618201 4 C py
213 -5.588748 8 C s 69 5.065848 3 C px
214 -4.566520 8 C px 127 -4.179567 5 C px
Vector 279 Occ=0.000000D+00 E= 3.762261D+00
MO Center= 2.2D-01, 1.0D-01, 1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.581113 3 C s 97 -4.605118 4 C s
213 -3.574847 8 C s 126 2.823284 5 C s
155 -2.476520 6 C s 184 2.335751 7 C s
186 1.950317 7 C py 10 1.626255 1 C s
98 1.472373 4 C px 242 -1.449552 9 O s
Vector 280 Occ=0.000000D+00 E= 3.767216D+00
MO Center= -9.9D-02, 3.0D-01, -3.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.060983 6 C s 72 3.961148 3 C s
184 -3.770664 7 C s 217 -2.961714 8 C s
68 2.491819 3 C s 126 -2.248769 5 C s
10 2.157840 1 C s 160 -1.896628 6 C px
188 -1.882675 7 C s 330 -1.773227 14 H s
Vector 281 Occ=0.000000D+00 E= 3.775294D+00
MO Center= -3.9D-02, 4.2D-01, 2.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.057922 6 C s 126 6.825013 5 C s
157 -2.766843 6 C py 72 -2.431201 3 C s
159 -2.399734 6 C s 217 2.260047 8 C s
128 -2.217993 5 C py 74 2.086187 3 C py
127 -2.081124 5 C px 184 2.080849 7 C s
Vector 282 Occ=0.000000D+00 E= 3.783187D+00
MO Center= -3.6D-02, 3.7D-01, 4.4D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -12.260388 6 C s 126 11.720224 5 C s
97 -7.202332 4 C s 184 7.192201 7 C s
68 6.965927 3 C s 213 -5.725682 8 C s
99 4.202584 4 C py 157 -4.216567 6 C py
72 -4.015963 3 C s 186 3.925237 7 C py
Vector 283 Occ=0.000000D+00 E= 3.826138D+00
MO Center= -9.1D-02, 5.5D-01, -1.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.511287 8 C s 68 -5.196837 3 C s
184 -4.869891 7 C s 340 -4.197859 15 H s
330 3.937152 14 H s 217 -3.903250 8 C s
39 -3.551393 2 O s 155 3.088948 6 C s
10 2.874139 1 C s 70 2.827547 3 C py
Vector 284 Occ=0.000000D+00 E= 3.851439D+00
MO Center= -1.2D+00, 9.1D-01, -6.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.761978 2 O s 72 5.581379 3 C s
68 5.094724 3 C s 155 -5.108931 6 C s
184 5.036285 7 C s 213 -5.043520 8 C s
126 4.988043 5 C s 97 -4.416487 4 C s
70 -4.061072 3 C py 242 -3.977918 9 O s
Vector 285 Occ=0.000000D+00 E= 3.861245D+00
MO Center= -2.2D-01, 3.4D-01, -8.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.242156 3 C s 213 -6.246267 8 C s
155 -5.448236 6 C s 126 5.399305 5 C s
184 5.233067 7 C s 97 -4.532392 4 C s
72 3.984974 3 C s 39 3.511493 2 O s
214 -3.067528 8 C px 70 -2.929748 3 C py
Vector 286 Occ=0.000000D+00 E= 3.894165D+00
MO Center= 1.3D-01, -3.2D-01, 3.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.814853 8 C s 126 -5.546727 5 C s
68 -5.279339 3 C s 70 4.890195 3 C py
97 4.839123 4 C s 155 4.671785 6 C s
217 4.048724 8 C s 184 -3.971172 7 C s
274 -3.340355 10 S s 39 -3.267469 2 O s
Vector 287 Occ=0.000000D+00 E= 3.901579D+00
MO Center= 1.3D+00, -2.2D+00, 1.6D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.698045 8 C s 159 6.419047 6 C s
184 4.726024 7 C s 217 -4.743522 8 C s
68 4.327353 3 C s 97 -4.059412 4 C s
155 -3.454503 6 C s 126 3.248055 5 C s
101 -2.857830 4 C s 74 -2.392687 3 C py
Vector 288 Occ=0.000000D+00 E= 3.918280D+00
MO Center= 3.7D-01, -1.6D-01, 4.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.512543 5 C s 267 -2.460126 10 S s
157 -1.754800 6 C py 159 1.737234 6 C s
160 1.739726 6 C px 274 -1.558193 10 S s
161 -1.523192 6 C py 266 -1.368997 10 S s
231 -1.293819 8 C dyz 144 1.126742 5 C dyz
Vector 289 Occ=0.000000D+00 E= 3.927726D+00
MO Center= 3.7D-01, -4.8D-01, 4.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.738330 10 S s 68 3.003751 3 C s
266 2.428769 10 S s 184 1.928778 7 C s
159 -1.849382 6 C s 213 -1.737803 8 C s
14 -1.562362 1 C s 160 -1.492212 6 C px
157 1.456782 6 C py 228 1.385609 8 C dxy
Vector 290 Occ=0.000000D+00 E= 3.953996D+00
MO Center= 5.5D-01, -3.7D-01, 4.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.822353 8 C s 217 3.618696 8 C s
184 -3.468054 7 C s 14 -2.710059 1 C s
155 2.627715 6 C s 122 2.574127 5 C s
143 2.504026 5 C dyy 98 -2.346959 4 C px
274 -2.290480 10 S s 156 -2.269544 6 C px
Vector 291 Occ=0.000000D+00 E= 3.967436D+00
MO Center= -2.6D+00, 1.8D+00, -1.5D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.224664 8 C s 159 -1.013393 6 C s
161 -0.772506 6 C py 199 -0.753392 7 C dxy
274 -0.713375 10 S s 185 -0.687785 7 C px
160 0.658937 6 C px 103 -0.644077 4 C py
305 -0.644422 11 H pz 314 0.595293 12 H py
Vector 292 Occ=0.000000D+00 E= 3.978414D+00
MO Center= -2.1D-01, 3.9D-01, 1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.832904 3 C s 213 -9.012591 8 C s
155 -6.852309 6 C s 184 6.799915 7 C s
97 -6.730982 4 C s 126 6.111424 5 C s
70 -4.643628 3 C py 214 -4.294333 8 C px
242 -3.780216 9 O s 186 3.657497 7 C py
Vector 293 Occ=0.000000D+00 E= 3.990206D+00
MO Center= -4.5D-01, -2.2D-01, -8.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 3.817874 8 C py 126 3.341136 5 C s
10 3.089215 1 C s 184 3.085992 7 C s
70 2.911291 3 C py 155 -2.803849 6 C s
97 -2.157852 4 C s 185 -2.009970 7 C px
14 1.988129 1 C s 274 -1.802009 10 S s
Vector 294 Occ=0.000000D+00 E= 4.027829D+00
MO Center= 8.1D-02, -4.3D-01, 3.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.389383 5 C s 155 -3.592368 6 C s
242 3.088082 9 O s 97 -2.863367 4 C s
127 -2.135122 5 C px 266 2.042740 10 S s
170 1.966396 6 C dxy 172 1.803150 6 C dyy
199 1.776642 7 C dxy 267 1.783716 10 S s
Vector 295 Occ=0.000000D+00 E= 4.087730D+00
MO Center= -2.7D+00, 1.5D+00, -1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -1.102369 10 S s 217 1.007501 8 C s
160 0.815368 6 C px 323 -0.774731 13 H px
161 -0.679151 6 C py 326 0.652103 13 H px
68 0.634926 3 C s 318 -0.635682 12 H pz
267 -0.606737 10 S s 188 0.603066 7 C s
Vector 296 Occ=0.000000D+00 E= 4.101290D+00
MO Center= -4.6D-01, 7.8D-01, -2.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.274516 3 C s 155 6.243658 6 C s
68 -5.682350 3 C s 213 5.577491 8 C s
184 -4.894362 7 C s 217 -4.885676 8 C s
126 -3.846044 5 C s 97 3.598823 4 C s
101 3.599052 4 C s 188 -3.475972 7 C s
Vector 297 Occ=0.000000D+00 E= 4.121870D+00
MO Center= 6.1D-01, 9.9D-01, 4.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -9.193630 8 C s 68 8.987790 3 C s
155 -8.581077 6 C s 184 7.499706 7 C s
126 6.585489 5 C s 97 -5.876855 4 C s
70 -3.888026 3 C py 72 3.382710 3 C s
215 -3.165286 8 C py 83 -3.009910 3 C dxy
Vector 298 Occ=0.000000D+00 E= 4.125826D+00
MO Center= 3.9D-01, 8.6D-01, 3.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.772494 3 C s 155 -8.634166 6 C s
213 -8.490648 8 C s 184 7.516925 7 C s
126 6.406835 5 C s 97 -5.878354 4 C s
70 -3.462521 3 C py 215 -2.923322 8 C py
83 -2.894168 3 C dxy 99 2.688094 4 C py
Vector 299 Occ=0.000000D+00 E= 4.161773D+00
MO Center= 6.4D-01, -6.5D-01, 3.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.716905 3 C s 213 -4.506868 8 C s
155 -4.402671 6 C s 184 3.725381 7 C s
126 3.282605 5 C s 97 -2.790373 4 C s
70 -1.984027 3 C py 99 1.505024 4 C py
186 1.505487 7 C py 214 -1.502492 8 C px
Vector 300 Occ=0.000000D+00 E= 4.172697D+00
MO Center= 7.5D-01, 2.1D-01, 4.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.983911 6 C px 274 -0.764807 10 S s
267 -0.714943 10 S s 266 -0.628393 10 S s
355 0.627136 16 H pz 217 0.622998 8 C s
335 -0.583576 14 H pz 72 -0.558366 3 C s
338 0.552754 14 H pz 75 0.539104 3 C pz
Vector 301 Occ=0.000000D+00 E= 4.192258D+00
MO Center= -8.3D-01, 1.0D+00, -4.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.369062 3 C s 155 -3.336861 6 C s
97 -2.998033 4 C s 64 -2.617047 3 C s
126 2.371247 5 C s 151 2.249224 6 C s
274 -2.189206 10 S s 72 2.109271 3 C s
180 -2.096289 7 C s 184 1.983461 7 C s
Vector 302 Occ=0.000000D+00 E= 4.225878D+00
MO Center= -4.1D-01, 5.6D-01, -2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.004179 4 C s 184 -8.902571 7 C s
155 6.958307 6 C s 126 -6.087124 5 C s
68 -5.287546 3 C s 213 5.027348 8 C s
114 -4.282393 4 C dyy 330 4.214790 14 H s
93 -3.423440 4 C s 340 -2.989508 15 H s
Vector 303 Occ=0.000000D+00 E= 4.243553D+00
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.927320 4 C s 126 -1.819231 5 C s
68 -1.786664 3 C s 10 -1.585551 1 C s
340 -1.559273 15 H s 184 -1.531586 7 C s
155 1.325156 6 C s 159 1.253308 6 C s
114 -1.206608 4 C dyy 330 1.149477 14 H s
Vector 304 Occ=0.000000D+00 E= 4.261379D+00
MO Center= -3.2D-01, 1.8D-01, -1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.524082 5 C s 97 -6.497921 4 C s
155 -6.029028 6 C s 184 4.796705 7 C s
159 4.359668 6 C s 213 -3.646837 8 C s
68 2.752734 3 C s 217 -2.718011 8 C s
122 -2.670722 5 C s 99 2.155359 4 C py
Vector 305 Occ=0.000000D+00 E= 4.275468D+00
MO Center= -6.6D-01, 5.8D-01, -3.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.946244 5 C s 97 -4.728902 4 C s
155 -3.656502 6 C s 122 -3.393175 5 C s
340 3.383417 15 H s 68 3.279247 3 C s
350 -3.178516 16 H s 201 2.737342 7 C dyy
213 -2.619480 8 C s 140 -2.525865 5 C dxx
Vector 306 Occ=0.000000D+00 E= 4.289530D+00
MO Center= 6.4D-02, -7.6D-02, 1.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.832288 6 C s 217 -4.263781 8 C s
242 -2.981315 9 O s 267 -2.867070 10 S s
184 2.809999 7 C s 266 -2.755792 10 S s
72 2.588683 3 C s 74 -2.474297 3 C py
155 -2.376007 6 C s 68 -2.279357 3 C s
Vector 307 Occ=0.000000D+00 E= 4.305202D+00
MO Center= -1.2D+00, 7.2D-01, -7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.795411 8 C s 159 -4.763863 6 C s
97 4.458226 4 C s 126 -4.271478 5 C s
72 -3.463362 3 C s 350 2.602241 16 H s
330 2.546037 14 H s 114 -2.508464 4 C dyy
188 2.492550 7 C s 122 2.453263 5 C s
Vector 308 Occ=0.000000D+00 E= 4.322549D+00
MO Center= 1.1D+00, -1.8D-01, 9.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.540919 7 C s 97 -4.860306 4 C s
68 3.809484 3 C s 213 -3.365121 8 C s
266 3.103649 10 S s 267 3.062702 10 S s
161 2.514668 6 C py 159 2.497351 6 C s
340 -2.257629 15 H s 128 2.228999 5 C py
Vector 309 Occ=0.000000D+00 E= 4.359335D+00
MO Center= 4.5D-01, -6.6D-02, 3.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -8.182554 6 C s 126 7.714071 5 C s
184 6.519455 7 C s 97 -5.697549 4 C s
213 -5.283812 8 C s 180 -4.803758 7 C s
93 4.694914 4 C s 122 -4.662692 5 C s
72 4.633834 3 C s 151 4.580523 6 C s
Vector 310 Occ=0.000000D+00 E= 4.395656D+00
MO Center= -2.9D-01, -4.4D-02, -1.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.561699 6 C s 217 4.224844 8 C s
159 -3.911532 6 C s 39 3.753525 2 O s
70 -2.917931 3 C py 213 -2.843451 8 C s
184 -2.529123 7 C s 72 -2.372839 3 C s
185 -2.252641 7 C px 340 -2.253831 15 H s
Vector 311 Occ=0.000000D+00 E= 4.428188D+00
MO Center= -1.8D+00, 1.0D+00, -9.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.405751 1 C s 155 3.938975 6 C s
72 3.458250 3 C s 39 -3.123067 2 O s
43 -3.097846 2 O s 14 2.643715 1 C s
126 -2.449452 5 C s 215 2.377674 8 C py
101 2.095337 4 C s 70 1.901161 3 C py
Vector 312 Occ=0.000000D+00 E= 4.468070D+00
MO Center= 2.3D-01, 1.2D-01, 2.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.347177 4 C s 217 -5.788689 8 C s
68 -5.711838 3 C s 72 5.731792 3 C s
155 -3.407361 6 C s 93 -3.370489 4 C s
201 3.097934 7 C dyy 340 -3.084797 15 H s
188 -3.054767 7 C s 350 -2.893554 16 H s
Vector 313 Occ=0.000000D+00 E= 4.490346D+00
MO Center= 7.9D-01, 1.1D+00, 5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -5.756713 5 C py 98 5.692344 4 C px
184 -5.108436 7 C s 70 4.857507 3 C py
72 -3.828110 3 C s 100 3.641503 4 C pz
157 -3.575673 6 C py 156 -3.536188 6 C px
185 -3.112265 7 C px 99 -2.889254 4 C py
Vector 314 Occ=0.000000D+00 E= 4.553534D+00
MO Center= -6.6D-02, -4.9D-01, -6.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.633495 8 C s 340 -5.071277 15 H s
142 4.477231 5 C dxz 72 4.301420 3 C s
159 -4.204189 6 C s 114 -3.848510 4 C dyy
330 3.847730 14 H s 141 3.375661 5 C dxy
101 3.298577 4 C s 185 3.234141 7 C px
Vector 315 Occ=0.000000D+00 E= 4.586359D+00
MO Center= 3.3D-01, -1.1D-02, 2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 4.438132 14 H s 114 -3.864421 4 C dyy
155 3.826768 6 C s 72 -3.478352 3 C s
170 -3.158517 6 C dxy 340 -3.147376 15 H s
215 3.103138 8 C py 69 2.844874 3 C px
185 -2.822930 7 C px 83 -2.793864 3 C dxy
Vector 316 Occ=0.000000D+00 E= 4.646789D+00
MO Center= -1.4D+00, 1.1D+00, -8.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.288470 8 C s 70 3.817734 3 C py
83 3.823990 3 C dxy 10 3.675332 1 C s
228 3.047970 8 C dxy 215 2.984655 8 C py
230 -2.952708 8 C dyy 72 2.594681 3 C s
170 -2.501690 6 C dxy 198 2.452656 7 C dxx
Vector 317 Occ=0.000000D+00 E= 4.725879D+00
MO Center= -6.9D-01, 1.0D+00, -3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.494288 3 C s 83 -4.873703 3 C dxy
230 4.760043 8 C dyy 93 4.425520 4 C s
122 -4.049682 5 C s 98 3.881424 4 C px
209 3.880801 8 C s 97 -3.791575 4 C s
128 -3.635799 5 C py 64 -3.615683 3 C s
Vector 318 Occ=0.000000D+00 E= 4.879259D+00
MO Center= 4.2D-01, 5.7D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.283702 3 C s 217 -5.921002 8 C s
97 4.732443 4 C s 159 3.513339 6 C s
188 -3.331952 7 C s 184 -3.187603 7 C s
350 2.938339 16 H s 83 2.721103 3 C dxy
160 -2.402009 6 C px 74 -2.375828 3 C py
Vector 319 Occ=0.000000D+00 E= 4.931485D+00
MO Center= 2.8D-01, 6.1D-02, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.513330 15 H s 68 3.589390 3 C s
142 -3.461617 5 C dxz 141 -3.094458 5 C dxy
330 -2.817218 14 H s 114 2.512680 4 C dyy
126 -2.328339 5 C s 43 -2.310200 2 O s
213 2.146363 8 C s 155 -2.121290 6 C s
Vector 320 Occ=0.000000D+00 E= 5.131089D+00
MO Center= 4.1D-01, 2.1D-02, 2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.726423 6 C s 217 -3.498279 8 C s
74 -2.558576 3 C py 161 2.330480 6 C py
103 2.298681 4 C py 68 2.279038 3 C s
201 2.259728 7 C dyy 274 2.208910 10 S s
170 2.082018 6 C dxy 190 -2.003593 7 C py
Vector 321 Occ=0.000000D+00 E= 5.171276D+00
MO Center= -2.6D+00, 1.6D+00, -1.5D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.186237 1 C pz 22 -1.100349 1 C dyz
72 -1.090579 3 C s 310 -0.835994 12 H s
325 0.725646 13 H pz 320 0.689236 13 H s
19 0.637678 1 C dxy 217 0.636376 8 C s
7 -0.624509 1 C px 313 -0.587452 12 H px
Vector 322 Occ=0.000000D+00 E= 5.207554D+00
MO Center= -1.5D+00, 2.0D+00, -9.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.493856 3 C s 38 1.281926 2 O pz
42 -1.030906 2 O pz 217 -1.029503 8 C s
34 -1.001518 2 O pz 188 -0.746431 7 C s
75 -0.728380 3 C pz 36 -0.705494 2 O px
160 -0.689343 6 C px 213 0.681490 8 C s
Vector 323 Occ=0.000000D+00 E= 5.230175D+00
MO Center= -2.4D+00, 2.1D+00, -1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.715675 3 C py 39 -1.612637 2 O s
8 -1.513908 1 C py 213 1.414424 8 C s
300 1.164866 11 H s 68 -1.133573 3 C s
215 1.129363 8 C py 16 1.006595 1 C py
304 -0.888415 11 H py 19 0.829089 1 C dxy
Vector 324 Occ=0.000000D+00 E= 5.234924D+00
MO Center= 3.5D-01, -3.5D-01, 2.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.870064 3 C s 217 -2.580425 8 C s
188 -1.808647 7 C s 182 -1.434885 7 C py
219 -1.439230 8 C py 101 1.390733 4 C s
131 1.292824 5 C px 211 -1.208594 8 C py
94 -1.197673 4 C px 112 1.133991 4 C dxy
Vector 325 Occ=0.000000D+00 E= 5.301954D+00
MO Center= -1.8D-01, 6.1D-01, -6.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.158118 3 C s 217 -2.928836 8 C s
114 2.816173 4 C dyy 142 -2.206193 5 C dxz
340 2.198464 15 H s 330 -2.063129 14 H s
140 -2.025400 5 C dxx 83 1.922630 3 C dxy
188 -1.858901 7 C s 93 1.597571 4 C s
Vector 326 Occ=0.000000D+00 E= 5.308013D+00
MO Center= -1.1D+00, 1.6D-02, -7.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.472328 3 C s 217 -2.139359 8 C s
114 1.976636 4 C dyy 83 1.612186 3 C dxy
142 -1.615773 5 C dxz 340 1.519437 15 H s
213 1.456017 8 C s 330 -1.462757 14 H s
184 -1.391251 7 C s 140 -1.334494 5 C dxx
Vector 327 Occ=0.000000D+00 E= 5.362801D+00
MO Center= 3.4D-01, 1.3D-02, 2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.976860 3 C s 217 -3.311186 8 C s
124 2.602643 5 C py 112 2.053073 4 C dxy
188 -2.001943 7 C s 153 1.875792 6 C py
94 -1.799353 4 C px 97 -1.743606 4 C s
181 1.731932 7 C px 101 1.714174 4 C s
Vector 328 Occ=0.000000D+00 E= 5.627976D+00
MO Center= -1.6D+00, 1.4D-03, -1.0D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.230910 3 C py 72 3.503350 3 C s
215 3.274060 8 C py 217 -3.009940 8 C s
10 2.863364 1 C s 43 -2.280496 2 O s
159 2.085176 6 C s 99 -1.902240 4 C py
228 1.887352 8 C dxy 185 -1.862358 7 C px
Vector 329 Occ=0.000000D+00 E= 5.718433D+00
MO Center= -1.4D+00, 1.4D+00, -8.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.376770 4 C s 215 -3.439184 8 C py
69 -3.253946 3 C px 126 -3.016720 5 C s
184 -2.606505 7 C s 185 2.199154 7 C px
71 -2.145741 3 C pz 155 2.048494 6 C s
213 1.895493 8 C s 98 -1.822599 4 C px
Vector 330 Occ=0.000000D+00 E= 6.086502D+00
MO Center= -1.2D+00, 1.8D+00, -7.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.869998 8 C s 97 3.375590 4 C s
83 2.734295 3 C dxy 70 2.710655 3 C py
184 -2.697632 7 C s 68 -2.520069 3 C s
214 2.300892 8 C px 126 -1.937450 5 C s
159 1.824024 6 C s 86 1.743158 3 C dyz
Vector 331 Occ=0.000000D+00 E= 6.485871D+00
MO Center= -1.6D+00, -4.5D-01, -1.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.649471 4 C s 68 4.517699 3 C s
184 4.282038 7 C s 72 -3.837514 3 C s
155 -3.656014 6 C s 126 3.296768 5 C s
217 3.311995 8 C s 213 -3.285141 8 C s
229 -3.012430 8 C dxz 83 -2.949424 3 C dxy
Vector 332 Occ=0.000000D+00 E= 7.049782D+00
MO Center= -1.9D+00, -5.7D-01, -1.2D+00, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 1.561818 9 O dyz 251 -0.921281 9 O dxy
260 -0.822973 9 O dyz 257 0.476228 9 O dxy
159 0.458938 6 C s 231 0.442255 8 C dyz
10 0.438211 1 C s 217 -0.362298 8 C s
252 -0.349680 9 O dxz 14 0.336231 1 C s
Vector 333 Occ=0.000000D+00 E= 7.121321D+00
MO Center= -1.4D+00, 1.8D+00, -9.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.593042 2 O dyz 57 -1.039683 2 O dyz
48 -0.983904 2 O dxy 72 0.739388 3 C s
54 0.619670 2 O dxy 213 -0.616379 8 C s
28 0.566419 1 C dyz 217 -0.488516 8 C s
70 -0.457456 3 C py 39 0.419321 2 O s
Vector 334 Occ=0.000000D+00 E= 7.192696D+00
MO Center= -1.9D+00, -6.0D-01, -1.2D+00, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.870977 1 C s 230 1.739671 8 C dyy
83 -1.697634 3 C dxy 228 -1.339309 8 C dxy
64 -1.107167 3 C s 97 -1.090844 4 C s
43 -1.058699 2 O s 198 -1.043158 7 C dxx
68 1.027655 3 C s 86 -1.026106 3 C dyz
Vector 335 Occ=0.000000D+00 E= 7.199678D+00
MO Center= -1.4D+00, 1.8D+00, -9.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.966758 2 O dxz 47 -0.813787 2 O dxx
52 0.797610 2 O dzz 55 -0.673520 2 O dxz
86 0.583990 3 C dyz 58 -0.580134 2 O dzz
53 0.570041 2 O dxx 70 -0.421565 3 C py
254 0.420509 9 O dyz 26 -0.379570 1 C dxz
Vector 336 Occ=0.000000D+00 E= 7.285765D+00
MO Center= -1.8D+00, -1.5D-01, -1.2D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -0.803682 9 O dzz 250 0.777718 9 O dxx
252 -0.694797 9 O dxz 261 0.596132 9 O dzz
256 -0.558583 9 O dxx 51 -0.501186 2 O dyz
258 0.502133 9 O dxz 227 -0.453407 8 C dxx
254 -0.450308 9 O dyz 86 0.411793 3 C dyz
Vector 337 Occ=0.000000D+00 E= 7.319242D+00
MO Center= -1.4D+00, 2.0D+00, -8.6D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.404850 2 O s 97 -2.523498 4 C s
41 -1.749027 2 O py 93 1.600908 4 C s
84 -1.558995 3 C dxz 82 -1.459603 3 C dxx
64 -1.311204 3 C s 114 1.209529 4 C dyy
69 1.190767 3 C px 126 1.184892 5 C s
Vector 338 Occ=0.000000D+00 E= 7.516531D+00
MO Center= -1.9D+00, -3.7D-01, -1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.197627 3 C s 228 2.068067 8 C dxy
215 -1.479952 8 C py 231 1.374480 8 C dyz
10 -1.062820 1 C s 251 -1.026896 9 O dxy
83 0.978219 3 C dxy 257 0.960947 9 O dxy
69 -0.935306 3 C px 244 0.899938 9 O py
Vector 339 Occ=0.000000D+00 E= 7.622245D+00
MO Center= -1.8D+00, 1.7D-01, -1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.697610 9 O s 184 -4.183418 7 C s
68 -3.183263 3 C s 214 3.113420 8 C px
155 2.192708 6 C s 97 2.075253 4 C s
213 2.051293 8 C s 227 -2.036856 8 C dxx
216 2.022283 8 C pz 180 1.957012 7 C s
Vector 340 Occ=0.000000D+00 E= 7.699456D+00
MO Center= -1.5D+00, 1.6D+00, -9.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.123149 9 O s 39 -2.809607 2 O s
85 2.245245 3 C dyy 209 -2.159619 8 C s
68 -2.138941 3 C s 184 -2.100580 7 C s
213 2.101361 8 C s 97 1.988821 4 C s
230 -1.848842 8 C dyy 214 1.677050 8 C px
Vector 341 Occ=0.000000D+00 E= 7.746585D+00
MO Center= -1.5D+00, 1.6D+00, -9.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.002889 9 O s 213 -4.968049 8 C s
68 4.885984 3 C s 184 4.135044 7 C s
39 3.774993 2 O s 70 -3.763934 3 C py
214 -3.443047 8 C px 97 -3.339574 4 C s
64 -2.470947 3 C s 155 -2.429382 6 C s
Vector 342 Occ=0.000000D+00 E= 8.763362D+00
MO Center= 8.2D-01, -1.7D-03, 5.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.039287 6 C s 122 3.964785 5 C s
93 2.948318 4 C s 155 2.872798 6 C s
126 2.839453 5 C s 180 2.819980 7 C s
68 2.424495 3 C s 184 2.002376 7 C s
163 -1.863670 6 C dxx 168 -1.869792 6 C dzz
Vector 343 Occ=0.000000D+00 E= 8.880178D+00
MO Center= 2.1D-01, 4.1D-01, 1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.329748 4 C s 68 4.297407 3 C s
180 -3.388396 7 C s 155 -3.029714 6 C s
64 2.899479 3 C s 72 2.742174 3 C s
151 -2.741115 6 C s 97 2.329665 4 C s
108 -1.872750 4 C dyy 110 -1.865257 4 C dzz
Vector 344 Occ=0.000000D+00 E= 8.924151D+00
MO Center= -3.1D-01, -2.0D-02, -1.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 4.796403 8 C s 68 3.817317 3 C s
213 3.328093 8 C s 64 2.877839 3 C s
122 -2.785599 5 C s 180 2.561663 7 C s
184 2.290785 7 C s 221 -2.170402 8 C dxx
224 -2.163896 8 C dyy 226 -2.166649 8 C dzz
Vector 345 Occ=0.000000D+00 E= 8.972563D+00
MO Center= -2.5D+00, 1.9D+00, -1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.358227 1 C s 6 5.344807 1 C s
27 -3.241438 1 C dyy 18 -3.165963 1 C dxx
21 -3.145993 1 C dyy 23 -3.156754 1 C dzz
29 -3.116599 1 C dzz 24 -3.055106 1 C dxx
43 -2.107864 2 O s 14 1.933317 1 C s
Vector 346 Occ=0.000000D+00 E= 9.076225D+00
MO Center= 1.1D-01, 1.8D-01, 9.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.739525 8 C s 126 5.068164 5 C s
68 -4.551259 3 C s 122 3.312121 5 C s
209 3.084608 8 C s 155 -2.689146 6 C s
10 -2.231890 1 C s 151 -2.154940 6 C s
184 -2.081406 7 C s 227 -2.010829 8 C dxx
Vector 347 Occ=0.000000D+00 E= 9.114510D+00
MO Center= 2.3D-01, 1.0D-01, 1.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.450174 6 C s 97 5.384509 4 C s
184 5.399267 7 C s 68 -4.601297 3 C s
155 -4.183505 6 C s 217 -3.456631 8 C s
180 3.200625 7 C s 93 2.910441 4 C s
151 -2.519140 6 C s 64 -2.383652 3 C s
Vector 348 Occ=0.000000D+00 E= 9.214949D+00
MO Center= 3.4D-01, 2.0D-01, 2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.437334 4 C s 126 7.222460 5 C s
213 -7.092367 8 C s 68 6.874224 3 C s
155 -6.702707 6 C s 184 6.616717 7 C s
159 2.571311 6 C s 122 2.265937 5 C s
93 -2.114876 4 C s 217 -1.977130 8 C s
Vector 349 Occ=0.000000D+00 E= 1.249279D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 5.259624 10 S s 267 4.533136 10 S s
264 -3.194049 10 S s 160 -3.057019 6 C px
274 2.962757 10 S s 161 2.639781 6 C py
287 -2.522026 10 S dxx 290 -2.519696 10 S dyy
292 -2.520181 10 S dzz 217 -2.447414 8 C s
Vector 350 Occ=0.000000D+00 E= 1.750578D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.391178 7 C s 273 -1.282295 10 S pz
270 1.123072 10 S pz 72 1.100511 3 C s
280 0.914986 10 S pz 217 -0.878774 8 C s
157 0.867579 6 C py 156 0.839371 6 C px
185 0.821061 7 C px 128 0.772509 5 C py
Vector 351 Occ=0.000000D+00 E= 1.761070D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.623920 5 C s 274 -1.324276 10 S s
217 1.188862 8 C s 271 1.049762 10 S px
160 1.017267 6 C px 97 -0.966942 4 C s
268 -0.912399 10 S px 272 0.894992 10 S py
72 -0.873558 3 C s 157 -0.864394 6 C py
Vector 352 Occ=0.000000D+00 E= 1.788753D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.531641 7 C s 155 -3.058511 6 C s
126 2.957261 5 C s 159 -2.875711 6 C s
213 -2.385359 8 C s 217 1.950578 8 C s
97 -1.845869 4 C s 156 1.834698 6 C px
157 -1.687979 6 C py 186 1.683698 7 C py
Vector 353 Occ=0.000000D+00 E= 1.799965D+01
MO Center= -1.5D+00, 1.4D+00, -9.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 6.521824 2 O s 39 6.305058 2 O s
238 3.795736 9 O s 242 3.456695 9 O s
50 -2.891292 2 O dyy 47 -2.857261 2 O dxx
52 -2.867765 2 O dzz 53 -2.539104 2 O dxx
58 -2.502184 2 O dzz 56 -2.426124 2 O dyy
Vector 354 Occ=0.000000D+00 E= 1.814269D+01
MO Center= -1.8D+00, 8.0D-03, -1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.658288 9 O s 238 6.327878 9 O s
213 4.875124 8 C s 39 -4.761160 2 O s
68 -4.447548 3 C s 184 -3.888665 7 C s
35 -3.636441 2 O s 214 3.076712 8 C px
97 3.049692 4 C s 72 -3.006839 3 C s
Vector 355 Occ=0.000000D+00 E= 3.489148D+01
MO Center= 4.1D-01, 1.0D-01, 2.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.317359 5 C s 126 3.215790 5 C s
180 3.174399 7 C s 68 3.107243 3 C s
213 3.113981 8 C s 184 2.939274 7 C s
93 2.737544 4 C s 10 2.629196 1 C s
97 2.521361 4 C s 151 2.254939 6 C s
Vector 356 Occ=0.000000D+00 E= 3.550966D+01
MO Center= -2.4D+00, 1.7D+00, -1.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.647302 1 C s 6 4.584887 1 C s
2 -4.365082 1 C s 27 -3.348348 1 C dyy
29 -3.234906 1 C dzz 24 -3.185527 1 C dxx
18 -2.671339 1 C dxx 21 -2.677868 1 C dyy
23 -2.679816 1 C dzz 1 2.444987 1 C s
Vector 357 Occ=0.000000D+00 E= 3.595684D+01
MO Center= 5.6D-01, -2.1D-01, 3.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.792440 5 C s 184 -4.716469 7 C s
122 4.040912 5 C s 180 -4.016343 7 C s
118 -3.165735 5 C s 176 3.086072 7 C s
72 2.669791 3 C s 10 -2.514552 1 C s
201 2.420003 7 C dyy 140 -2.366886 5 C dxx
Vector 358 Occ=0.000000D+00 E= 3.601586D+01
MO Center= -2.0D-01, 5.4D-01, -9.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.945678 8 C s 97 -5.087648 4 C s
93 -3.963336 4 C s 209 3.693057 8 C s
184 -3.454241 7 C s 205 -3.255819 8 C s
89 3.112051 4 C s 126 3.055306 5 C s
114 2.596317 4 C dyy 227 -2.557004 8 C dxx
Vector 359 Occ=0.000000D+00 E= 3.625880D+01
MO Center= -1.3D-01, 6.7D-01, -5.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.563223 3 C s 159 -6.044577 6 C s
64 4.212674 3 C s 155 3.884049 6 C s
60 -3.840805 3 C s 97 -3.414326 4 C s
217 3.345460 8 C s 85 -3.316384 3 C dyy
74 3.059208 3 C py 82 -3.038790 3 C dxx
Vector 360 Occ=0.000000D+00 E= 3.632280D+01
MO Center= 5.8D-01, -2.4D-01, 3.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.191375 6 C s 151 4.959628 6 C s
72 -3.659162 3 C s 147 -3.654184 6 C s
217 3.634633 8 C s 159 -2.704277 6 C s
209 -2.660476 8 C s 172 -2.571418 6 C dyy
169 -2.500475 6 C dxx 93 -2.458387 4 C s
Vector 361 Occ=0.000000D+00 E= 3.666563D+01
MO Center= 7.0D-02, 1.7D-01, 5.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.216319 8 C s 97 4.389287 4 C s
184 -4.145987 7 C s 68 -4.085310 3 C s
126 -3.549287 5 C s 155 3.224219 6 C s
159 -3.237785 6 C s 93 2.999096 4 C s
209 2.852258 8 C s 180 -2.712588 7 C s
Vector 362 Occ=0.000000D+00 E= 6.775794D+01
MO Center= -1.8D+00, 1.9D-01, -1.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.578282 9 O s 238 4.224361 9 O s
39 3.659337 2 O s 234 -3.623870 9 O s
35 2.962706 2 O s 31 -2.448206 2 O s
233 2.254875 9 O s 213 2.225745 8 C s
261 -2.214131 9 O dzz 256 -2.202348 9 O dxx
Vector 363 Occ=0.000000D+00 E= 6.852770D+01
MO Center= -1.5D+00, 1.3D+00, -9.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.311920 2 O s 242 -5.622714 9 O s
213 -5.177142 8 C s 68 4.969559 3 C s
35 4.253995 2 O s 184 4.103193 7 C s
31 -3.679204 2 O s 70 -3.503267 3 C py
72 3.368477 3 C s 97 -3.268647 4 C s
Vector 364 Occ=0.000000D+00 E= 1.947623D+02
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 1.950479 10 S s 264 -1.742753 10 S s
262 -1.553833 10 S s 266 1.199227 10 S s
267 1.059159 10 S s 265 0.835858 10 S s
160 -0.741952 6 C px 274 0.728676 10 S s
161 0.640923 6 C py 287 -0.609245 10 S dxx
center of mass
--------------
x = 0.05370962 y = -0.04993561 z = 0.01204358
moments of inertia (a.u.)
------------------
1849.870491975491 898.747858482696 -929.392833564617
898.747858482696 2130.728858177579 508.863885509651
-929.392833564617 508.863885509651 2847.266450856215
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -41.000000 -41.000000 81.000000
1 1 0 0 0.420891 0.238506 0.238506 -0.056122
1 0 1 0 0.635899 0.372773 0.372773 -0.109647
1 0 0 1 0.594062 0.416944 0.416944 -0.239827
2 2 0 0 -65.876349 -454.190384 -454.190384 842.504419
2 1 1 0 1.982080 241.113218 241.113218 -480.244355
2 1 0 1 -6.952384 -254.397489 -254.397489 501.842594
2 0 2 0 -59.749042 -379.935659 -379.935659 700.122275
2 0 1 1 -0.907487 137.517735 137.517735 -275.942957
2 0 0 2 -57.852771 -184.955436 -184.955436 312.058101
Saving state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-181019.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 3549.4 date: Tue Jan 30 23:37:15 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.12093E-07
Largest S eigenvalue : 9.16448E-06
Time after variat. SCF: 3553.5
Time prior to 1st pass: 3553.6
Total DFT energy = -819.791608163277
One electron energy = -2261.910397276415
Coulomb energy = 959.032727015929
Exchange-Corr. energy = -83.773890707996
Nuclear repulsion energy = 566.859952805205
Numeric. integr. density = 81.999931350543
Total iterative time = 139.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.921448 3.667304 -2.854862 0.004550 -0.000188 -0.000806
2 O -2.578563 4.067328 -1.612819 0.000000 0.000000 0.000000
3 C -1.165469 2.065149 -0.672559 0.000000 0.000000 0.000000
4 C 0.932919 2.786513 0.707601 0.000000 0.000000 0.000000
5 C 2.625293 1.034758 1.748128 0.000000 0.000000 0.000000
6 C 2.153065 -1.515375 1.321673 0.000000 0.000000 0.000000
7 C 0.063741 -2.290975 -0.061720 0.000000 0.000000 0.000000
8 C -1.751798 -0.578850 -1.120120 0.000000 0.000000 0.000000
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 3738.3 date: Tue Jan 30 23:40:24 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.10706E-07
Largest S eigenvalue : 9.16165E-06
Time after variat. SCF: 3742.4
Time prior to 1st pass: 3742.4
Total DFT energy = -819.791606346017
One electron energy = -2261.564724800533
Coulomb energy = 958.869632424759
Exchange-Corr. energy = -83.773205646826
Nuclear repulsion energy = 566.676691676584
Numeric. integr. density = 81.999931395663
Total iterative time = 139.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.941448 3.667304 -2.854862 -0.004704 0.000000 0.000306
2 O -2.578563 4.067328 -1.612819 0.000000 0.000000 0.000000
3 C -1.165469 2.065149 -0.672559 0.000000 0.000000 0.000000
4 C 0.932919 2.786513 0.707601 0.000000 0.000000 0.000000
5 C 2.625293 1.034758 1.748128 0.000000 0.000000 0.000000
6 C 2.153065 -1.515375 1.321673 0.000000 0.000000 0.000000
7 C 0.063741 -2.290975 -0.061720 0.000000 0.000000 0.000000
8 C -1.751798 -0.578850 -1.120120 0.000000 0.000000 0.000000
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 3927.3 date: Tue Jan 30 23:43:33 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.13101E-07
Largest S eigenvalue : 9.16591E-06
Time after variat. SCF: 3931.3
Time prior to 1st pass: 3931.3
Total DFT energy = -819.791601420315
One electron energy = -2261.668156435927
Coulomb energy = 958.916953351588
Exchange-Corr. energy = -83.773360340196
Nuclear repulsion energy = 566.732962004220
Numeric. integr. density = 81.999931521164
Total iterative time = 84.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.677304 -2.854862 -0.000223 0.005852 -0.000359
2 O -2.578563 4.067328 -1.612819 0.000000 0.000000 0.000000
3 C -1.165469 2.065149 -0.672559 0.000000 0.000000 0.000000
4 C 0.932919 2.786513 0.707601 0.000000 0.000000 0.000000
5 C 2.625293 1.034758 1.748128 0.000000 0.000000 0.000000
6 C 2.153065 -1.515375 1.321673 0.000000 0.000000 0.000000
7 C 0.063741 -2.290975 -0.061720 0.000000 0.000000 0.000000
8 C -1.751798 -0.578850 -1.120120 0.000000 0.000000 0.000000
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 4059.8 date: Tue Jan 30 23:45:46 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.09674E-07
Largest S eigenvalue : 9.16016E-06
Time after variat. SCF: 4064.0
Time prior to 1st pass: 4064.1
Total DFT energy = -819.791599716069
One electron energy = -2261.806598913859
Coulomb energy = 958.985458711632
Exchange-Corr. energy = -83.773767271812
Nuclear repulsion energy = 566.803307757970
Numeric. integr. density = 81.999931141656
Total iterative time = 84.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.657304 -2.854862 -0.000022 -0.005943 -0.000252
2 O -2.578563 4.067328 -1.612819 0.000000 0.000000 0.000000
3 C -1.165469 2.065149 -0.672559 0.000000 0.000000 0.000000
4 C 0.932919 2.786513 0.707601 0.000000 0.000000 0.000000
5 C 2.625293 1.034758 1.748128 0.000000 0.000000 0.000000
6 C 2.153065 -1.515375 1.321673 0.000000 0.000000 0.000000
7 C 0.063741 -2.290975 -0.061720 0.000000 0.000000 0.000000
8 C -1.751798 -0.578850 -1.120120 0.000000 0.000000 0.000000
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 4195.2 date: Tue Jan 30 23:48:01 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11765E-07
Largest S eigenvalue : 9.16494E-06
Time after variat. SCF: 4199.2
Time prior to 1st pass: 4199.3
Total DFT energy = -819.791605388589
One electron energy = -2261.830233380902
Coulomb energy = 958.993915935088
Exchange-Corr. energy = -83.773366184492
Nuclear repulsion energy = 566.818078241718
Numeric. integr. density = 81.999931505593
Total iterative time = 84.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.844862 -0.000634 -0.000180 0.005119
2 O -2.578563 4.067328 -1.612819 0.000000 0.000000 0.000000
3 C -1.165469 2.065149 -0.672559 0.000000 0.000000 0.000000
4 C 0.932919 2.786513 0.707601 0.000000 0.000000 0.000000
5 C 2.625293 1.034758 1.748128 0.000000 0.000000 0.000000
6 C 2.153065 -1.515375 1.321673 0.000000 0.000000 0.000000
7 C 0.063741 -2.290975 -0.061720 0.000000 0.000000 0.000000
8 C -1.751798 -0.578850 -1.120120 0.000000 0.000000 0.000000
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 4327.7 date: Tue Jan 30 23:50:14 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11043E-07
Largest S eigenvalue : 9.16117E-06
Time after variat. SCF: 4331.9
Time prior to 1st pass: 4331.9
Total DFT energy = -819.791599404899
One electron energy = -2261.644478220479
Coulomb energy = 958.908466687570
Exchange-Corr. energy = -83.773753685199
Nuclear repulsion energy = 566.718165813209
Numeric. integr. density = 81.999931254297
Total iterative time = 84.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.864862 0.000443 -0.000074 -0.005737
2 O -2.578563 4.067328 -1.612819 0.000000 0.000000 0.000000
3 C -1.165469 2.065149 -0.672559 0.000000 0.000000 0.000000
4 C 0.932919 2.786513 0.707601 0.000000 0.000000 0.000000
5 C 2.625293 1.034758 1.748128 0.000000 0.000000 0.000000
6 C 2.153065 -1.515375 1.321673 0.000000 0.000000 0.000000
7 C 0.063741 -2.290975 -0.061720 0.000000 0.000000 0.000000
8 C -1.751798 -0.578850 -1.120120 0.000000 0.000000 0.000000
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 4462.4 date: Tue Jan 30 23:52:28 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11345E-07
Largest S eigenvalue : 9.16347E-06
Time after variat. SCF: 4466.4
Time prior to 1st pass: 4466.5
Total DFT energy = -819.791611931033
One electron energy = -2261.771409537352
Coulomb energy = 958.971101366555
Exchange-Corr. energy = -83.773071655449
Nuclear repulsion energy = 566.781767895213
Numeric. integr. density = 81.999931988486
Total iterative time = 84.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.001763 -0.000462 -0.000884
2 O -2.568563 4.067328 -1.612819 0.003717 -0.000661 0.002174
3 C -1.165469 2.065149 -0.672559 0.000000 0.000000 0.000000
4 C 0.932919 2.786513 0.707601 0.000000 0.000000 0.000000
5 C 2.625293 1.034758 1.748128 0.000000 0.000000 0.000000
6 C 2.153065 -1.515375 1.321673 0.000000 0.000000 0.000000
7 C 0.063741 -2.290975 -0.061720 0.000000 0.000000 0.000000
8 C -1.751798 -0.578850 -1.120120 0.000000 0.000000 0.000000
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 4605.5 date: Tue Jan 30 23:54:51 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11436E-07
Largest S eigenvalue : 9.16270E-06
Time after variat. SCF: 4609.7
Time prior to 1st pass: 4609.7
Total DFT energy = -819.791609392733
One electron energy = -2261.704032095712
Coulomb energy = 958.931561397661
Exchange-Corr. energy = -83.774064832579
Nuclear repulsion energy = 566.754926137897
Numeric. integr. density = 81.999930835249
Total iterative time = 84.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 0.001625 0.000295 0.000342
2 O -2.588563 4.067328 -1.612819 -0.004024 0.000437 -0.001710
3 C -1.165469 2.065149 -0.672559 0.000000 0.000000 0.000000
4 C 0.932919 2.786513 0.707601 0.000000 0.000000 0.000000
5 C 2.625293 1.034758 1.748128 0.000000 0.000000 0.000000
6 C 2.153065 -1.515375 1.321673 0.000000 0.000000 0.000000
7 C 0.063741 -2.290975 -0.061720 0.000000 0.000000 0.000000
8 C -1.751798 -0.578850 -1.120120 0.000000 0.000000 0.000000
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 4748.7 date: Tue Jan 30 23:57:15 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11588E-07
Largest S eigenvalue : 9.16898E-06
Time after variat. SCF: 4752.7
Time prior to 1st pass: 4752.8
Total DFT energy = -819.791616834365
One electron energy = -2261.459695701906
Coulomb energy = 958.810550026944
Exchange-Corr. energy = -83.771265608830
Nuclear repulsion energy = 566.628794449427
Numeric. integr. density = 81.999932160581
Total iterative time = 141.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000227 -0.001049 -0.000326
2 O -2.578563 4.077328 -1.612819 -0.000661 0.002830 -0.000229
3 C -1.165469 2.065149 -0.672559 0.000000 0.000000 0.000000
4 C 0.932919 2.786513 0.707601 0.000000 0.000000 0.000000
5 C 2.625293 1.034758 1.748128 0.000000 0.000000 0.000000
6 C 2.153065 -1.515375 1.321673 0.000000 0.000000 0.000000
7 C 0.063741 -2.290975 -0.061720 0.000000 0.000000 0.000000
8 C -1.751798 -0.578850 -1.120120 0.000000 0.000000 0.000000
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 4953.7 date: Wed Jan 31 00:00:40 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11184E-07
Largest S eigenvalue : 9.15706E-06
Time after variat. SCF: 4958.6
Time prior to 1st pass: 4958.8
Total DFT energy = -819.791614471224
One electron energy = -2262.015297955091
Coulomb energy = 959.091858622925
Exchange-Corr. energy = -83.775838105363
Nuclear repulsion energy = 566.907662966304
Numeric. integr. density = 81.999930623389
Total iterative time = 136.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 0.000033 0.000869 -0.000251
2 O -2.578563 4.057328 -1.612819 0.000445 -0.003065 0.000743
3 C -1.165469 2.065149 -0.672559 0.000000 0.000000 0.000000
4 C 0.932919 2.786513 0.707601 0.000000 0.000000 0.000000
5 C 2.625293 1.034758 1.748128 0.000000 0.000000 0.000000
6 C 2.153065 -1.515375 1.321673 0.000000 0.000000 0.000000
7 C 0.063741 -2.290975 -0.061720 0.000000 0.000000 0.000000
8 C -1.751798 -0.578850 -1.120120 0.000000 0.000000 0.000000
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 5149.2 date: Wed Jan 31 00:03:55 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11306E-07
Largest S eigenvalue : 9.16779E-06
Time after variat. SCF: 5153.5
Time prior to 1st pass: 5153.5
Total DFT energy = -819.791619744657
One electron energy = -2261.773502858466
Coulomb energy = 958.970202848388
Exchange-Corr. energy = -83.773325803557
Nuclear repulsion energy = 566.785006068978
Numeric. integr. density = 81.999931532834
Total iterative time = 80.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000714 -0.000263 -0.001127
2 O -2.578563 4.067328 -1.602819 0.001821 -0.000593 0.001856
3 C -1.165469 2.065149 -0.672559 0.000000 0.000000 0.000000
4 C 0.932919 2.786513 0.707601 0.000000 0.000000 0.000000
5 C 2.625293 1.034758 1.748128 0.000000 0.000000 0.000000
6 C 2.153065 -1.515375 1.321673 0.000000 0.000000 0.000000
7 C 0.063741 -2.290975 -0.061720 0.000000 0.000000 0.000000
8 C -1.751798 -0.578850 -1.120120 0.000000 0.000000 0.000000
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 5289.4 date: Wed Jan 31 00:06:15 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11476E-07
Largest S eigenvalue : 9.15840E-06
Time after variat. SCF: 5293.5
Time prior to 1st pass: 5293.6
Total DFT energy = -819.791624683515
One electron energy = -2261.700845212142
Coulomb energy = 958.932022253192
Exchange-Corr. energy = -83.773802502521
Nuclear repulsion energy = 566.751000777956
Numeric. integr. density = 81.999931273704
Total iterative time = 81.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 0.000536 0.000086 0.000557
2 O -2.578563 4.067328 -1.622819 -0.002086 0.000398 -0.001375
3 C -1.165469 2.065149 -0.672559 0.000000 0.000000 0.000000
4 C 0.932919 2.786513 0.707601 0.000000 0.000000 0.000000
5 C 2.625293 1.034758 1.748128 0.000000 0.000000 0.000000
6 C 2.153065 -1.515375 1.321673 0.000000 0.000000 0.000000
7 C 0.063741 -2.290975 -0.061720 0.000000 0.000000 0.000000
8 C -1.751798 -0.578850 -1.120120 0.000000 0.000000 0.000000
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 5428.6 date: Wed Jan 31 00:08:34 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11539E-07
Largest S eigenvalue : 9.10979E-06
Time after variat. SCF: 5432.7
Time prior to 1st pass: 5432.7
Total DFT energy = -819.791605609496
One electron energy = -2261.744455099560
Coulomb energy = 958.956245653965
Exchange-Corr. energy = -83.774072670904
Nuclear repulsion energy = 566.770676507002
Numeric. integr. density = 81.999930918812
Total iterative time = 136.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000378 0.000175 -0.000424
2 O -2.578563 4.067328 -1.612819 -0.001284 0.000233 -0.000307
3 C -1.155469 2.065149 -0.672559 0.005093 0.000582 0.002630
4 C 0.932919 2.786513 0.707601 0.000000 0.000000 0.000000
5 C 2.625293 1.034758 1.748128 0.000000 0.000000 0.000000
6 C 2.153065 -1.515375 1.321673 0.000000 0.000000 0.000000
7 C 0.063741 -2.290975 -0.061720 0.000000 0.000000 0.000000
8 C -1.751798 -0.578850 -1.120120 0.000000 0.000000 0.000000
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 5644.4 date: Wed Jan 31 00:12:10 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11875E-07
Largest S eigenvalue : 9.21893E-06
Time after variat. SCF: 5648.6
Time prior to 1st pass: 5648.6
Total DFT energy = -819.791603083836
One electron energy = -2261.730399899560
Coulomb energy = 958.946061052307
Exchange-Corr. energy = -83.773035282076
Nuclear repulsion energy = 566.765771045493
Numeric. integr. density = 81.999931956652
Total iterative time = 134.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 0.000188 -0.000356 -0.000148
2 O -2.578563 4.067328 -1.612819 0.001041 -0.000451 0.000808
3 C -1.175469 2.065149 -0.672559 -0.005328 -0.000027 -0.002501
4 C 0.932919 2.786513 0.707601 0.000000 0.000000 0.000000
5 C 2.625293 1.034758 1.748128 0.000000 0.000000 0.000000
6 C 2.153065 -1.515375 1.321673 0.000000 0.000000 0.000000
7 C 0.063741 -2.290975 -0.061720 0.000000 0.000000 0.000000
8 C -1.751798 -0.578850 -1.120120 0.000000 0.000000 0.000000
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 5853.6 date: Wed Jan 31 00:15:39 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.10420E-07
Largest S eigenvalue : 9.12798E-06
Time after variat. SCF: 5857.7
Time prior to 1st pass: 5857.8
Total DFT energy = -819.791600655608
One electron energy = -2261.683373766758
Coulomb energy = 958.922746853142
Exchange-Corr. energy = -83.773686872741
Nuclear repulsion energy = 566.742713130748
Numeric. integr. density = 81.999932171890
Total iterative time = 135.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000023 -0.000009 -0.000261
2 O -2.578563 4.067328 -1.612819 0.000544 -0.001997 0.000727
3 C -1.165469 2.075149 -0.672559 0.000142 0.005804 0.000264
4 C 0.932919 2.786513 0.707601 0.000000 0.000000 0.000000
5 C 2.625293 1.034758 1.748128 0.000000 0.000000 0.000000
6 C 2.153065 -1.515375 1.321673 0.000000 0.000000 0.000000
7 C 0.063741 -2.290975 -0.061720 0.000000 0.000000 0.000000
8 C -1.751798 -0.578850 -1.120120 0.000000 0.000000 0.000000
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 6064.5 date: Wed Jan 31 00:19:10 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.12321E-07
Largest S eigenvalue : 9.19663E-06
Time after variat. SCF: 6068.6
Time prior to 1st pass: 6068.7
Total DFT energy = -819.791604345977
One electron energy = -2261.792161096016
Coulomb energy = 958.979905980279
Exchange-Corr. energy = -83.773433800515
Nuclear repulsion energy = 566.794084570275
Numeric. integr. density = 81.999930897422
Total iterative time = 134.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000168 -0.000169 -0.000314
2 O -2.578563 4.067328 -1.612819 -0.000768 0.001762 -0.000217
3 C -1.165469 2.055149 -0.672559 -0.000469 -0.005339 -0.000201
4 C 0.932919 2.786513 0.707601 0.000000 0.000000 0.000000
5 C 2.625293 1.034758 1.748128 0.000000 0.000000 0.000000
6 C 2.153065 -1.515375 1.321673 0.000000 0.000000 0.000000
7 C 0.063741 -2.290975 -0.061720 0.000000 0.000000 0.000000
8 C -1.751798 -0.578850 -1.120120 0.000000 0.000000 0.000000
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 6279.2 date: Wed Jan 31 00:22:45 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.04798E-07
Largest S eigenvalue : 9.09462E-06
Time after variat. SCF: 6283.2
Time prior to 1st pass: 6283.3
Total DFT energy = -819.791615301136
One electron energy = -2261.736786750995
Coulomb energy = 958.951697264403
Exchange-Corr. energy = -83.773826041129
Nuclear repulsion energy = 566.767300226584
Numeric. integr. density = 81.999931247768
Total iterative time = 135.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000220 0.000043 -0.000445
2 O -2.578563 4.067328 -1.612819 -0.000699 0.000187 -0.000386
3 C -1.165469 2.065149 -0.662559 0.002434 0.000495 0.002956
4 C 0.932919 2.786513 0.707601 0.000000 0.000000 0.000000
5 C 2.625293 1.034758 1.748128 0.000000 0.000000 0.000000
6 C 2.153065 -1.515375 1.321673 0.000000 0.000000 0.000000
7 C 0.063741 -2.290975 -0.061720 0.000000 0.000000 0.000000
8 C -1.751798 -0.578850 -1.120120 0.000000 0.000000 0.000000
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 6492.7 date: Wed Jan 31 00:26:19 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.19724E-07
Largest S eigenvalue : 9.23722E-06
Time after variat. SCF: 6496.8
Time prior to 1st pass: 6496.9
Total DFT energy = -819.791616464633
One electron energy = -2261.737067582377
Coulomb energy = 958.950092510874
Exchange-Corr. energy = -83.773254209669
Nuclear repulsion energy = 566.768612816539
Numeric. integr. density = 81.999931598794
Total iterative time = 135.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 0.000029 -0.000222 -0.000131
2 O -2.578563 4.067328 -1.612819 0.000451 -0.000391 0.000875
3 C -1.165469 2.065149 -0.682559 -0.002698 0.000034 -0.002853
4 C 0.932919 2.786513 0.707601 0.000000 0.000000 0.000000
5 C 2.625293 1.034758 1.748128 0.000000 0.000000 0.000000
6 C 2.153065 -1.515375 1.321673 0.000000 0.000000 0.000000
7 C 0.063741 -2.290975 -0.061720 0.000000 0.000000 0.000000
8 C -1.751798 -0.578850 -1.120120 0.000000 0.000000 0.000000
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 6703.2 date: Wed Jan 31 00:29:49 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.09327E-07
Largest S eigenvalue : 9.22164E-06
Time after variat. SCF: 6707.4
Time prior to 1st pass: 6707.4
Total DFT energy = -819.791603116494
One electron energy = -2261.660386950685
Coulomb energy = 958.913011621817
Exchange-Corr. energy = -83.773255609972
Nuclear repulsion energy = 566.729027822345
Numeric. integr. density = 81.999931408243
Total iterative time = 135.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000081 -0.000074 -0.000286
2 O -2.578563 4.067328 -1.612819 -0.000463 -0.000041 -0.000015
3 C -1.165469 2.065149 -0.672559 -0.002502 -0.000034 -0.001108
4 C 0.942919 2.786513 0.707601 0.005270 0.000031 0.002671
5 C 2.625293 1.034758 1.748128 0.000000 0.000000 0.000000
6 C 2.153065 -1.515375 1.321673 0.000000 0.000000 0.000000
7 C 0.063741 -2.290975 -0.061720 0.000000 0.000000 0.000000
8 C -1.751798 -0.578850 -1.120120 0.000000 0.000000 0.000000
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 6920.1 date: Wed Jan 31 00:33:26 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.14885E-07
Largest S eigenvalue : 9.10628E-06
Time after variat. SCF: 6924.3
Time prior to 1st pass: 6924.4
Total DFT energy = -819.791606627025
One electron energy = -2261.814763618563
Coulomb energy = 958.989474673483
Exchange-Corr. energy = -83.773859718259
Nuclear repulsion energy = 566.807542036314
Numeric. integr. density = 81.999931470686
Total iterative time = 134.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000112 -0.000103 -0.000289
2 O -2.578563 4.067328 -1.612819 0.000214 -0.000160 0.000509
3 C -1.165469 2.065149 -0.672559 0.002282 0.000567 0.001253
4 C 0.922919 2.786513 0.707601 -0.004948 0.000207 -0.002454
5 C 2.625293 1.034758 1.748128 0.000000 0.000000 0.000000
6 C 2.153065 -1.515375 1.321673 0.000000 0.000000 0.000000
7 C 0.063741 -2.290975 -0.061720 0.000000 0.000000 0.000000
8 C -1.751798 -0.578850 -1.120120 0.000000 0.000000 0.000000
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 7144.6 date: Wed Jan 31 00:37:11 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.17104E-07
Largest S eigenvalue : 9.22131E-06
Time after variat. SCF: 7148.7
Time prior to 1st pass: 7148.8
Total DFT energy = -819.791593402885
One electron energy = -2261.556132243051
Coulomb energy = 958.859519612633
Exchange-Corr. energy = -83.772663698468
Nuclear repulsion energy = 566.677682926000
Numeric. integr. density = 81.999931336341
Total iterative time = 134.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000082 -0.000134 -0.000271
2 O -2.578563 4.067328 -1.612819 0.000246 -0.000006 0.000481
3 C -1.165469 2.065149 -0.672559 -0.000987 -0.001220 -0.000520
4 C 0.932919 2.796513 0.707601 0.000123 0.007250 0.000287
5 C 2.625293 1.034758 1.748128 0.000000 0.000000 0.000000
6 C 2.153065 -1.515375 1.321673 0.000000 0.000000 0.000000
7 C 0.063741 -2.290975 -0.061720 0.000000 0.000000 0.000000
8 C -1.751798 -0.578850 -1.120120 0.000000 0.000000 0.000000
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 7364.7 date: Wed Jan 31 00:40:51 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.05755E-07
Largest S eigenvalue : 9.10557E-06
Time after variat. SCF: 7368.7
Time prior to 1st pass: 7368.8
Total DFT energy = -819.791596828439
One electron energy = -2261.918783761695
Coulomb energy = 959.042789662083
Exchange-Corr. energy = -83.774444741303
Nuclear repulsion energy = 566.858842012476
Numeric. integr. density = 81.999931583269
Total iterative time = 133.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000111 -0.000043 -0.000304
2 O -2.578563 4.067328 -1.612819 -0.000500 -0.000190 0.000008
3 C -1.165469 2.065149 -0.672559 0.000705 0.001719 0.000615
4 C 0.932919 2.776513 0.707601 0.000301 -0.006861 0.000001
5 C 2.625293 1.034758 1.748128 0.000000 0.000000 0.000000
6 C 2.153065 -1.515375 1.321673 0.000000 0.000000 0.000000
7 C 0.063741 -2.290975 -0.061720 0.000000 0.000000 0.000000
8 C -1.751798 -0.578850 -1.120120 0.000000 0.000000 0.000000
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 7583.9 date: Wed Jan 31 00:44:30 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.20803E-07
Largest S eigenvalue : 9.21926E-06
Time after variat. SCF: 7588.1
Time prior to 1st pass: 7588.2
Total DFT energy = -819.791613608292
One electron energy = -2261.681860196042
Coulomb energy = 958.924152293242
Exchange-Corr. energy = -83.773019406447
Nuclear repulsion energy = 566.739113700955
Numeric. integr. density = 81.999931579057
Total iterative time = 81.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000082 -0.000074 -0.000277
2 O -2.578563 4.067328 -1.612819 -0.000414 -0.000018 0.000131
3 C -1.165469 2.065149 -0.672559 -0.001299 0.000049 -0.001295
4 C 0.932919 2.786513 0.717601 0.002768 0.000281 0.002987
5 C 2.625293 1.034758 1.748128 0.000000 0.000000 0.000000
6 C 2.153065 -1.515375 1.321673 0.000000 0.000000 0.000000
7 C 0.063741 -2.290975 -0.061720 0.000000 0.000000 0.000000
8 C -1.751798 -0.578850 -1.120120 0.000000 0.000000 0.000000
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 7763.5 date: Wed Jan 31 00:47:29 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.05495E-07
Largest S eigenvalue : 9.10874E-06
Time after variat. SCF: 7767.5
Time prior to 1st pass: 7767.6
Total DFT energy = -819.791616049562
One electron energy = -2261.792447924583
Coulomb energy = 958.977964123676
Exchange-Corr. energy = -83.774082047212
Nuclear repulsion energy = 566.796949798557
Numeric. integr. density = 81.999931253387
Total iterative time = 81.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000110 -0.000103 -0.000298
2 O -2.578563 4.067328 -1.612819 0.000161 -0.000177 0.000357
3 C -1.165469 2.065149 -0.672559 0.001047 0.000466 0.001402
4 C 0.932919 2.786513 0.697601 -0.002418 -0.000006 -0.002753
5 C 2.625293 1.034758 1.748128 0.000000 0.000000 0.000000
6 C 2.153065 -1.515375 1.321673 0.000000 0.000000 0.000000
7 C 0.063741 -2.290975 -0.061720 0.000000 0.000000 0.000000
8 C -1.751798 -0.578850 -1.120120 0.000000 0.000000 0.000000
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 7931.3 date: Wed Jan 31 00:50:17 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.24205E-07
Largest S eigenvalue : 9.19569E-06
Time after variat. SCF: 7935.5
Time prior to 1st pass: 7935.6
Total DFT energy = -819.791600258778
One electron energy = -2261.593457496229
Coulomb energy = 958.878741379097
Exchange-Corr. energy = -83.772809054265
Nuclear repulsion energy = 566.695924912619
Numeric. integr. density = 81.999930575529
Total iterative time = 81.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000093 -0.000090 -0.000301
2 O -2.578563 4.067328 -1.612819 -0.000115 -0.000121 0.000233
3 C -1.165469 2.065149 -0.672559 -0.000525 0.000217 -0.000244
4 C 0.932919 2.786513 0.707601 -0.001586 0.001201 -0.000642
5 C 2.635293 1.034758 1.748128 0.005513 0.000255 0.002879
6 C 2.153065 -1.515375 1.321673 0.000000 0.000000 0.000000
7 C 0.063741 -2.290975 -0.061720 0.000000 0.000000 0.000000
8 C -1.751798 -0.578850 -1.120120 0.000000 0.000000 0.000000
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 8099.8 date: Wed Jan 31 00:53:06 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.00124E-07
Largest S eigenvalue : 9.12961E-06
Time after variat. SCF: 8103.7
Time prior to 1st pass: 8103.8
Total DFT energy = -819.791606157718
One electron energy = -2261.881352285245
Coulomb energy = 959.023640449532
Exchange-Corr. energy = -83.774308004717
Nuclear repulsion energy = 566.840413682712
Numeric. integr. density = 81.999932293943
Total iterative time = 81.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000101 -0.000086 -0.000275
2 O -2.578563 4.067328 -1.612819 -0.000139 -0.000074 0.000256
3 C -1.165469 2.065149 -0.672559 0.000248 0.000290 0.000345
4 C 0.932919 2.786513 0.707601 0.001981 -0.000932 0.000915
5 C 2.615293 1.034758 1.748128 -0.004973 -0.000123 -0.002814
6 C 2.153065 -1.515375 1.321673 0.000000 0.000000 0.000000
7 C 0.063741 -2.290975 -0.061720 0.000000 0.000000 0.000000
8 C -1.751798 -0.578850 -1.120120 0.000000 0.000000 0.000000
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 8265.0 date: Wed Jan 31 00:55:51 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.14938E-07
Largest S eigenvalue : 9.26268E-06
Time after variat. SCF: 8269.1
Time prior to 1st pass: 8269.1
Total DFT energy = -819.791598033880
One electron energy = -2261.632006874551
Coulomb energy = 958.897973963272
Exchange-Corr. energy = -83.773083599286
Nuclear repulsion energy = 566.715518476685
Numeric. integr. density = 81.999933168509
Total iterative time = 135.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000128 -0.000087 -0.000308
2 O -2.578563 4.067328 -1.612819 -0.000122 -0.000195 0.000255
3 C -1.165469 2.065149 -0.672559 0.000165 0.000791 0.000250
4 C 0.932919 2.786513 0.707601 0.000827 -0.001863 0.000491
5 C 2.625293 1.044758 1.748128 0.000433 0.006363 0.000373
6 C 2.153065 -1.515375 1.321673 0.000000 0.000000 0.000000
7 C 0.063741 -2.290975 -0.061720 0.000000 0.000000 0.000000
8 C -1.751798 -0.578850 -1.120120 0.000000 0.000000 0.000000
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 8491.5 date: Wed Jan 31 00:59:37 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.07704E-07
Largest S eigenvalue : 9.06420E-06
Time after variat. SCF: 8495.6
Time prior to 1st pass: 8495.7
Total DFT energy = -819.791599036881
One electron energy = -2261.843706549427
Coulomb energy = 959.004832763329
Exchange-Corr. energy = -83.774047529289
Nuclear repulsion energy = 566.821322278506
Numeric. integr. density = 81.999930240055
Total iterative time = 136.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000064 -0.000090 -0.000267
2 O -2.578563 4.067328 -1.612819 -0.000132 -0.000004 0.000235
3 C -1.165469 2.065149 -0.672559 -0.000442 -0.000281 -0.000151
4 C 0.932919 2.786513 0.707601 -0.000429 0.002139 -0.000225
5 C 2.625293 1.024758 1.748128 0.000026 -0.006385 -0.000375
6 C 2.153065 -1.515375 1.321673 0.000000 0.000000 0.000000
7 C 0.063741 -2.290975 -0.061720 0.000000 0.000000 0.000000
8 C -1.751798 -0.578850 -1.120120 0.000000 0.000000 0.000000
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 8718.4 date: Wed Jan 31 01:03:24 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11771E-07
Largest S eigenvalue : 9.20711E-06
Time after variat. SCF: 8722.4
Time prior to 1st pass: 8722.5
Total DFT energy = -819.791614847904
One electron energy = -2261.636619712446
Coulomb energy = 958.900634155475
Exchange-Corr. energy = -83.773118467949
Nuclear repulsion energy = 566.717489177016
Numeric. integr. density = 81.999931024419
Total iterative time = 81.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000107 -0.000086 -0.000278
2 O -2.578563 4.067328 -1.612819 -0.000148 -0.000112 0.000270
3 C -1.165469 2.065149 -0.672559 -0.000419 0.000241 -0.000073
4 C 0.932919 2.786513 0.707601 -0.000611 0.000778 -0.000902
5 C 2.625293 1.034758 1.758128 0.003118 0.000403 0.002964
6 C 2.153065 -1.515375 1.321673 0.000000 0.000000 0.000000
7 C 0.063741 -2.290975 -0.061720 0.000000 0.000000 0.000000
8 C -1.751798 -0.578850 -1.120120 0.000000 0.000000 0.000000
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 8892.0 date: Wed Jan 31 01:06:18 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.14658E-07
Largest S eigenvalue : 9.11981E-06
Time after variat. SCF: 8896.1
Time prior to 1st pass: 8896.2
Total DFT energy = -819.791615590300
One electron energy = -2261.837610619811
Coulomb energy = 959.001490781156
Exchange-Corr. energy = -83.773985523904
Nuclear repulsion energy = 566.818489772258
Numeric. integr. density = 81.999931792806
Total iterative time = 82.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000087 -0.000090 -0.000298
2 O -2.578563 4.067328 -1.612819 -0.000107 -0.000082 0.000219
3 C -1.165469 2.065149 -0.672559 0.000140 0.000265 0.000169
4 C 0.932919 2.786513 0.707601 0.000996 -0.000485 0.001153
5 C 2.625293 1.034758 1.738128 -0.002584 -0.000311 -0.002917
6 C 2.153065 -1.515375 1.321673 0.000000 0.000000 0.000000
7 C 0.063741 -2.290975 -0.061720 0.000000 0.000000 0.000000
8 C -1.751798 -0.578850 -1.120120 0.000000 0.000000 0.000000
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 9065.1 date: Wed Jan 31 01:09:11 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.07472E-07
Largest S eigenvalue : 9.18527E-06
Time after variat. SCF: 9069.3
Time prior to 1st pass: 9069.4
Total DFT energy = -819.791609645617
One electron energy = -2261.693837637319
Coulomb energy = 958.928132350115
Exchange-Corr. energy = -83.772759664236
Nuclear repulsion energy = 566.746855305823
Numeric. integr. density = 81.999931210855
Total iterative time = 135.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000063 -0.000081 -0.000267
2 O -2.578563 4.067328 -1.612819 -0.000206 -0.000005 0.000191
3 C -1.165469 2.065149 -0.672559 -0.000216 0.000054 0.000003
4 C 0.932919 2.786513 0.707601 0.000372 0.000222 0.000198
5 C 2.625293 1.034758 1.748128 -0.000667 -0.000230 -0.000256
6 C 2.163065 -1.515375 1.321673 0.004250 0.000584 0.001807
7 C 0.063741 -2.290975 -0.061720 0.000000 0.000000 0.000000
8 C -1.751798 -0.578850 -1.120120 0.000000 0.000000 0.000000
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 9291.8 date: Wed Jan 31 01:12:58 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.16124E-07
Largest S eigenvalue : 9.14196E-06
Time after variat. SCF: 9295.9
Time prior to 1st pass: 9296.0
Total DFT energy = -819.791608693079
One electron energy = -2261.781153080379
Coulomb energy = 958.974263507392
Exchange-Corr. energy = -83.774353292489
Nuclear repulsion energy = 566.789634172396
Numeric. integr. density = 81.999931692068
Total iterative time = 137.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000131 -0.000097 -0.000309
2 O -2.578563 4.067328 -1.612819 -0.000048 -0.000189 0.000298
3 C -1.165469 2.065149 -0.672559 -0.000060 0.000454 0.000096
4 C 0.932919 2.786513 0.707601 -0.000005 0.000080 0.000050
5 C 2.625293 1.034758 1.748128 0.001188 0.000305 0.000296
6 C 2.143065 -1.515375 1.321673 -0.004240 -0.000695 -0.002053
7 C 0.063741 -2.290975 -0.061720 0.000000 0.000000 0.000000
8 C -1.751798 -0.578850 -1.120120 0.000000 0.000000 0.000000
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 9518.4 date: Wed Jan 31 01:16:44 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.10129E-07
Largest S eigenvalue : 9.09666E-06
Time after variat. SCF: 9522.5
Time prior to 1st pass: 9522.6
Total DFT energy = -819.791602573001
One electron energy = -2261.772423361648
Coulomb energy = 958.969700530522
Exchange-Corr. energy = -83.774524672071
Nuclear repulsion energy = 566.785644930197
Numeric. integr. density = 81.999930824488
Total iterative time = 135.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000077 -0.000082 -0.000276
2 O -2.578563 4.067328 -1.612819 -0.000153 -0.000043 0.000226
3 C -1.165469 2.065149 -0.672559 -0.000357 -0.000074 -0.000098
4 C 0.932919 2.786513 0.707601 0.000611 -0.000378 0.000357
5 C 2.625293 1.034758 1.748128 -0.000389 -0.003078 -0.000512
6 C 2.153065 -1.505375 1.321673 0.000672 0.005702 0.000481
7 C 0.063741 -2.290975 -0.061720 0.000000 0.000000 0.000000
8 C -1.751798 -0.578850 -1.120120 0.000000 0.000000 0.000000
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 9752.3 date: Wed Jan 31 01:20:38 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.12507E-07
Largest S eigenvalue : 9.22769E-06
Time after variat. SCF: 9756.5
Time prior to 1st pass: 9756.6
Total DFT energy = -819.791601336359
One electron energy = -2261.702997264400
Coulomb energy = 958.932898795165
Exchange-Corr. energy = -83.772594716611
Nuclear repulsion energy = 566.751091849486
Numeric. integr. density = 81.999932142830
Total iterative time = 136.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000116 -0.000095 -0.000300
2 O -2.578563 4.067328 -1.612819 -0.000100 -0.000156 0.000264
3 C -1.165469 2.065149 -0.672559 0.000079 0.000581 0.000196
4 C 0.932919 2.786513 0.707601 -0.000239 0.000675 -0.000107
5 C 2.625293 1.034758 1.748128 0.000880 0.003046 0.000528
6 C 2.153065 -1.525375 1.321673 -0.000582 -0.005673 -0.000659
7 C 0.063741 -2.290975 -0.061720 0.000000 0.000000 0.000000
8 C -1.751798 -0.578850 -1.120120 0.000000 0.000000 0.000000
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 9992.4 date: Wed Jan 31 01:24:38 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.17009E-07
Largest S eigenvalue : 9.11399E-06
Time after variat. SCF: 9996.6
Time prior to 1st pass: 9996.6
Total DFT energy = -819.791619639233
One electron energy = -2261.703185075405
Coulomb energy = 958.933320493761
Exchange-Corr. energy = -83.773048999244
Nuclear repulsion energy = 566.751293941656
Numeric. integr. density = 81.999931043849
Total iterative time = 108.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000077 -0.000083 -0.000277
2 O -2.578563 4.067328 -1.612819 -0.000168 -0.000042 0.000208
3 C -1.165469 2.065149 -0.672559 -0.000212 0.000098 0.000000
4 C 0.932919 2.786513 0.707601 0.000260 0.000178 0.000272
5 C 2.625293 1.034758 1.748128 -0.000008 -0.000245 -0.000735
6 C 2.153065 -1.515375 1.331673 0.001947 0.000520 0.002308
7 C 0.063741 -2.290975 -0.061720 0.000000 0.000000 0.000000
8 C -1.751798 -0.578850 -1.120120 0.000000 0.000000 0.000000
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 10196.2 date: Wed Jan 31 01:28:02 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.07835E-07
Largest S eigenvalue : 9.21946E-06
Time after variat. SCF: 10200.3
Time prior to 1st pass: 10200.4
Total DFT energy = -819.791616906779
One electron energy = -2261.770650596789
Coulomb energy = 958.968415843913
Exchange-Corr. energy = -83.774020255067
Nuclear repulsion energy = 566.784638101165
Numeric. integr. density = 81.999931851666
Total iterative time = 108.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000118 -0.000094 -0.000300
2 O -2.578563 4.067328 -1.612819 -0.000085 -0.000157 0.000282
3 C -1.165469 2.065149 -0.672559 -0.000064 0.000413 0.000099
4 C 0.932919 2.786513 0.707601 0.000103 0.000125 -0.000027
5 C 2.625293 1.034758 1.748128 0.000529 0.000326 0.000779
6 C 2.153065 -1.515375 1.311673 -0.001915 -0.000609 -0.002522
7 C 0.063741 -2.290975 -0.061720 0.000000 0.000000 0.000000
8 C -1.751798 -0.578850 -1.120120 0.000000 0.000000 0.000000
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 10397.4 date: Wed Jan 31 01:31:23 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.15503E-07
Largest S eigenvalue : 9.12915E-06
Time after variat. SCF: 10401.5
Time prior to 1st pass: 10401.6
Total DFT energy = -819.791604027844
One electron energy = -2261.770217918761
Coulomb energy = 958.967734645693
Exchange-Corr. energy = -83.773829461896
Nuclear repulsion energy = 566.784708707120
Numeric. integr. density = 81.999932057401
Total iterative time = 136.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000150 -0.000101 -0.000315
2 O -2.578563 4.067328 -1.612819 -0.000036 -0.000228 0.000270
3 C -1.165469 2.065149 -0.672559 0.000062 0.000612 0.000181
4 C 0.932919 2.786513 0.707601 -0.000049 0.000296 -0.000023
5 C 2.625293 1.034758 1.748128 0.000235 -0.000517 -0.000092
6 C 2.153065 -1.515375 1.321673 -0.002279 -0.000427 -0.001270
7 C 0.073741 -2.290975 -0.061720 0.005091 0.000634 0.002701
8 C -1.751798 -0.578850 -1.120120 0.000000 0.000000 0.000000
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 10633.4 date: Wed Jan 31 01:35:19 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.08019E-07
Largest S eigenvalue : 9.19888E-06
Time after variat. SCF: 10637.6
Time prior to 1st pass: 10637.7
Total DFT energy = -819.791607845461
One electron energy = -2261.705083485237
Coulomb energy = 958.934844870987
Exchange-Corr. energy = -83.773287926715
Nuclear repulsion energy = 566.751918695503
Numeric. integr. density = 81.999930811573
Total iterative time = 136.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000043 -0.000077 -0.000260
2 O -2.578563 4.067328 -1.612819 -0.000217 0.000028 0.000220
3 C -1.165469 2.065149 -0.672559 -0.000341 -0.000102 -0.000084
4 C 0.932919 2.786513 0.707601 0.000417 0.000006 0.000271
5 C 2.625293 1.034758 1.748128 0.000280 0.000591 0.000129
6 C 2.153065 -1.515375 1.321673 0.002281 0.000332 0.001017
7 C 0.053741 -2.290975 -0.061720 -0.004697 -0.000048 -0.002235
8 C -1.751798 -0.578850 -1.120120 0.000000 0.000000 0.000000
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 10867.1 date: Wed Jan 31 01:39:13 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.04104E-07
Largest S eigenvalue : 9.10473E-06
Time after variat. SCF: 10871.3
Time prior to 1st pass: 10871.4
Total DFT energy = -819.791594203742
One electron energy = -2261.905722470381
Coulomb energy = 959.035495248950
Exchange-Corr. energy = -83.774216363773
Nuclear repulsion energy = 566.852849381463
Numeric. integr. density = 81.999932432008
Total iterative time = 135.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000093 -0.000079 -0.000283
2 O -2.578563 4.067328 -1.612819 -0.000176 -0.000124 0.000203
3 C -1.165469 2.065149 -0.672559 0.000078 -0.000023 0.000185
4 C 0.932919 2.786513 0.707601 0.000118 0.000107 0.000084
5 C 2.625293 1.034758 1.748128 0.000005 -0.000117 -0.000168
6 C 2.153065 -1.515375 1.321673 -0.000743 -0.001332 -0.000653
7 C 0.063741 -2.280975 -0.061720 0.000493 0.006909 0.000860
8 C -1.751798 -0.578850 -1.120120 0.000000 0.000000 0.000000
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 11099.9 date: Wed Jan 31 01:43:06 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.18682E-07
Largest S eigenvalue : 9.22517E-06
Time after variat. SCF: 11104.1
Time prior to 1st pass: 11104.2
Total DFT energy = -819.791599619790
One electron energy = -2261.569066746122
Coulomb energy = 958.866733966266
Exchange-Corr. energy = -83.772885373936
Nuclear repulsion energy = 566.683618534002
Numeric. integr. density = 81.999930514722
Total iterative time = 136.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000100 -0.000098 -0.000292
2 O -2.578563 4.067328 -1.612819 -0.000079 -0.000075 0.000286
3 C -1.165469 2.065149 -0.672559 -0.000355 0.000527 -0.000087
4 C 0.932919 2.786513 0.707601 0.000251 0.000193 0.000165
5 C 2.625293 1.034758 1.748128 0.000511 0.000193 0.000207
6 C 2.153065 -1.515375 1.321673 0.000797 0.001272 0.000446
7 C 0.063741 -2.300975 -0.061720 -0.000181 -0.006480 -0.000461
8 C -1.751798 -0.578850 -1.120120 0.000000 0.000000 0.000000
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 11336.0 date: Wed Jan 31 01:47:02 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.08417E-07
Largest S eigenvalue : 9.19072E-06
Time after variat. SCF: 11339.9
Time prior to 1st pass: 11340.0
Total DFT energy = -819.791614976876
One electron energy = -2261.764888802915
Coulomb energy = 958.964873775579
Exchange-Corr. energy = -83.773677459591
Nuclear repulsion energy = 566.782077510050
Numeric. integr. density = 81.999931742134
Total iterative time = 137.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000130 -0.000096 -0.000313
2 O -2.578563 4.067328 -1.612819 -0.000110 -0.000184 0.000322
3 C -1.165469 2.065149 -0.672559 -0.000007 0.000458 0.000144
4 C 0.932919 2.786513 0.707601 0.000050 0.000244 0.000037
5 C 2.625293 1.034758 1.748128 0.000147 -0.000314 0.000051
6 C 2.153065 -1.515375 1.321673 -0.001148 -0.000353 -0.001379
7 C 0.063741 -2.290975 -0.051720 0.002656 0.000934 0.002867
8 C -1.751798 -0.578850 -1.120120 0.000000 0.000000 0.000000
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 11570.2 date: Wed Jan 31 01:50:56 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.16172E-07
Largest S eigenvalue : 9.14051E-06
Time after variat. SCF: 11574.2
Time prior to 1st pass: 11574.3
Total DFT energy = -819.791619402004
One electron energy = -2261.709324568581
Coulomb energy = 958.937132201415
Exchange-Corr. energy = -83.773412503305
Nuclear repulsion energy = 566.753985468468
Numeric. integr. density = 81.999931107203
Total iterative time = 136.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000062 -0.000082 -0.000262
2 O -2.578563 4.067328 -1.612819 -0.000145 -0.000015 0.000168
3 C -1.165469 2.065149 -0.672559 -0.000272 0.000050 -0.000048
4 C 0.932919 2.786513 0.707601 0.000318 0.000057 0.000212
5 C 2.625293 1.034758 1.748128 0.000366 0.000390 -0.000012
6 C 2.153065 -1.515375 1.321673 0.001176 0.000274 0.001165
7 C 0.063741 -2.290975 -0.071720 -0.002280 -0.000389 -0.002414
8 C -1.751798 -0.578850 -1.120120 0.000000 0.000000 0.000000
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 11806.1 date: Wed Jan 31 01:54:52 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.03996E-07
Largest S eigenvalue : 9.15646E-06
Time after variat. SCF: 11810.1
Time prior to 1st pass: 11810.2
Total DFT energy = -819.791604985582
One electron energy = -2261.761801166571
Coulomb energy = 958.963059891115
Exchange-Corr. energy = -83.772904273185
Nuclear repulsion energy = 566.780040563059
Numeric. integr. density = 81.999932614193
Total iterative time = 136.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 0.000048 -0.000033 -0.000213
2 O -2.578563 4.067328 -1.612819 -0.000250 0.000344 0.000118
3 C -1.165469 2.065149 -0.672559 -0.001076 -0.000030 -0.000077
4 C 0.932919 2.786513 0.707601 0.000191 -0.000158 0.000104
5 C 2.625293 1.034758 1.748128 0.000309 0.000165 0.000072
6 C 2.153065 -1.515375 1.321673 -0.000302 -0.000016 -0.000315
7 C 0.063741 -2.290975 -0.061720 -0.001203 0.000949 -0.000181
8 C -1.741798 -0.578850 -1.120120 0.005339 0.000290 0.002528
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 8 xyz: 1(-) wall time: 12044.9 date: Wed Jan 31 01:58:51 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.19352E-07
Largest S eigenvalue : 9.16959E-06
Time after variat. SCF: 12049.1
Time prior to 1st pass: 12049.2
Total DFT energy = -819.791599113383
One electron energy = -2261.713467458839
Coulomb energy = 958.939483419427
Exchange-Corr. energy = -83.774213898750
Nuclear repulsion energy = 566.756598824779
Numeric. integr. density = 81.999930184856
Total iterative time = 136.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000243 -0.000145 -0.000363
2 O -2.578563 4.067328 -1.612819 -0.000003 -0.000544 0.000372
3 C -1.165469 2.065149 -0.672559 0.000798 0.000540 0.000176
4 C 0.932919 2.786513 0.707601 0.000180 0.000459 0.000144
5 C 2.625293 1.034758 1.748128 0.000205 -0.000088 -0.000034
6 C 2.153065 -1.515375 1.321673 0.000355 -0.000052 0.000105
7 C 0.063741 -2.290975 -0.061720 0.001537 -0.000402 0.000601
8 C -1.761798 -0.578850 -1.120120 -0.005982 -0.000356 -0.002399
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 8 xyz: 2(+) wall time: 12281.1 date: Wed Jan 31 02:02:47 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11044E-07
Largest S eigenvalue : 9.16585E-06
Time after variat. SCF: 12285.2
Time prior to 1st pass: 12285.3
Total DFT energy = -819.791603094863
One electron energy = -2261.789316753190
Coulomb energy = 958.977763615755
Exchange-Corr. energy = -83.773269809613
Nuclear repulsion energy = 566.793219852186
Numeric. integr. density = 81.999928752673
Total iterative time = 137.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000099 -0.000103 -0.000292
2 O -2.578563 4.067328 -1.612819 -0.000081 -0.000450 0.000269
3 C -1.165469 2.065149 -0.672559 -0.000078 -0.001634 0.000079
4 C 0.932919 2.786513 0.707601 -0.000346 0.000259 -0.000223
5 C 2.625293 1.034758 1.748128 0.000394 -0.000493 0.000095
6 C 2.153065 -1.515375 1.321673 0.000382 0.000492 0.000155
7 C 0.063741 -2.290975 -0.061720 0.000515 -0.001634 0.000349
8 C -1.751798 -0.568850 -1.120120 0.000044 0.005402 0.000425
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 8 xyz: 2(-) wall time: 12521.3 date: Wed Jan 31 02:06:47 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11715E-07
Largest S eigenvalue : 9.16267E-06
Time after variat. SCF: 12525.2
Time prior to 1st pass: 12525.3
Total DFT energy = -819.791604043565
One electron energy = -2261.685839254809
Coulomb energy = 958.924735584292
Exchange-Corr. energy = -83.773848347809
Nuclear repulsion energy = 566.743347974761
Numeric. integr. density = 81.999934387511
Total iterative time = 133.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000094 -0.000073 -0.000283
2 O -2.578563 4.067328 -1.612819 -0.000173 0.000245 0.000220
3 C -1.165469 2.065149 -0.672559 -0.000218 0.002067 0.000005
4 C 0.932919 2.786513 0.707601 0.000709 0.000040 0.000469
5 C 2.625293 1.034758 1.748128 0.000125 0.000566 -0.000054
6 C 2.153065 -1.515375 1.321673 -0.000326 -0.000558 -0.000360
7 C 0.063741 -2.290975 -0.061720 -0.000182 0.002169 0.000075
8 C -1.751798 -0.588850 -1.120120 -0.000592 -0.005330 -0.000224
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 8 xyz: 3(+) wall time: 12749.6 date: Wed Jan 31 02:10:36 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.12850E-07
Largest S eigenvalue : 9.16159E-06
Time after variat. SCF: 12753.7
Time prior to 1st pass: 12753.8
Total DFT energy = -819.791612609540
One electron energy = -2261.751285584342
Coulomb energy = 958.957859184146
Exchange-Corr. energy = -83.773054082497
Nuclear repulsion energy = 566.774867873153
Numeric. integr. density = 81.999932210543
Total iterative time = 133.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000013 -0.000056 -0.000229
2 O -2.578563 4.067328 -1.612819 -0.000236 0.000190 0.000224
3 C -1.165469 2.065149 -0.672559 -0.000274 0.000065 -0.000748
4 C 0.932919 2.786513 0.707601 0.000144 -0.000046 0.000115
5 C 2.625293 1.034758 1.748128 0.000315 0.000090 0.000035
6 C 2.153065 -1.515375 1.321673 -0.000185 0.000007 -0.000235
7 C 0.063741 -2.290975 -0.061720 -0.000254 0.000626 -0.000682
8 C -1.751798 -0.578850 -1.110120 0.002156 0.000315 0.003450
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 8 xyz: 3(-) wall time: 12984.9 date: Wed Jan 31 02:14:31 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11241E-07
Largest S eigenvalue : 9.16587E-06
Time after variat. SCF: 12989.0
Time prior to 1st pass: 12989.1
Total DFT energy = -819.791614472634
One electron energy = -2261.722678179683
Coulomb energy = 958.944007565747
Exchange-Corr. energy = -83.774027065145
Nuclear repulsion energy = 566.761083206446
Numeric. integr. density = 81.999930569575
Total iterative time = 133.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000180 -0.000121 -0.000346
2 O -2.578563 4.067328 -1.612819 -0.000018 -0.000388 0.000265
3 C -1.165469 2.065149 -0.672559 -0.000003 0.000446 0.000845
4 C 0.932919 2.786513 0.707601 0.000223 0.000347 0.000135
5 C 2.625293 1.034758 1.748128 0.000201 -0.000015 0.000004
6 C 2.153065 -1.515375 1.321673 0.000239 -0.000074 0.000030
7 C 0.063741 -2.290975 -0.061720 0.000604 -0.000101 0.001118
8 C -1.751798 -0.578850 -1.130120 -0.002770 -0.000337 -0.003285
9 O -3.662766 -1.336431 -2.363683 0.000000 0.000000 0.000000
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 9 xyz: 1(+) wall time: 13218.0 date: Wed Jan 31 02:18:24 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.12217E-07
Largest S eigenvalue : 9.16669E-06
Time after variat. SCF: 13222.2
Time prior to 1st pass: 13222.2
Total DFT energy = -819.791611553099
One electron energy = -2262.003852420772
Coulomb energy = 959.088526489734
Exchange-Corr. energy = -83.776770871784
Nuclear repulsion energy = 566.900485249723
Numeric. integr. density = 81.999931274328
Total iterative time = 131.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000211 -0.000082 -0.000329
2 O -2.578563 4.067328 -1.612819 0.000011 -0.000199 0.000368
3 C -1.165469 2.065149 -0.672559 -0.000408 -0.000024 -0.000266
4 C 0.932919 2.786513 0.707601 0.000271 0.000169 0.000156
5 C 2.625293 1.034758 1.748128 0.000167 0.000024 -0.000028
6 C 2.153065 -1.515375 1.321673 0.000101 0.000009 -0.000085
7 C 0.063741 -2.290975 -0.061720 -0.000347 0.000305 -0.000244
8 C -1.751798 -0.578850 -1.120120 -0.003441 -0.000912 -0.001550
9 O -3.652766 -1.336431 -2.363683 0.003808 0.001320 0.002737
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 9 xyz: 1(-) wall time: 13443.7 date: Wed Jan 31 02:22:10 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.10581E-07
Largest S eigenvalue : 9.15951E-06
Time after variat. SCF: 13447.6
Time prior to 1st pass: 13447.7
Total DFT energy = -819.791611476901
One electron energy = -2261.471576319550
Coulomb energy = 958.814065723753
Exchange-Corr. energy = -83.770343841276
Nuclear repulsion energy = 566.636242960173
Numeric. integr. density = 81.999931243722
Total iterative time = 132.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 0.000019 -0.000096 -0.000246
2 O -2.578563 4.067328 -1.612819 -0.000265 0.000001 0.000122
3 C -1.165469 2.065149 -0.672559 0.000129 0.000530 0.000360
4 C 0.932919 2.786513 0.707601 0.000096 0.000134 0.000092
5 C 2.625293 1.034758 1.748128 0.000349 0.000051 0.000067
6 C 2.153065 -1.515375 1.321673 -0.000045 -0.000077 -0.000121
7 C 0.063741 -2.290975 -0.061720 0.000700 0.000214 0.000676
8 C -1.751798 -0.578850 -1.120120 0.002772 0.000874 0.001657
9 O -3.672766 -1.336431 -2.363683 -0.003748 -0.000954 -0.001793
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 9 xyz: 2(+) wall time: 13672.2 date: Wed Jan 31 02:25:58 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11441E-07
Largest S eigenvalue : 9.16160E-06
Time after variat. SCF: 13676.5
Time prior to 1st pass: 13676.5
Total DFT energy = -819.791622223058
One electron energy = -2261.911087731718
Coulomb energy = 959.039548690115
Exchange-Corr. energy = -83.774869277729
Nuclear repulsion energy = 566.854786096273
Numeric. integr. density = 81.999931072312
Total iterative time = 130.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000042 -0.000123 -0.000252
2 O -2.578563 4.067328 -1.612819 -0.000139 0.000000 0.000243
3 C -1.165469 2.065149 -0.672559 -0.000615 0.000001 -0.000272
4 C 0.932919 2.786513 0.707601 0.000293 0.000060 0.000192
5 C 2.625293 1.034758 1.748128 0.000215 0.000152 -0.000004
6 C 2.153065 -1.515375 1.321673 -0.000015 -0.000140 -0.000139
7 C 0.063741 -2.290975 -0.061720 0.000397 0.000503 0.000356
8 C -1.751798 -0.578850 -1.120120 -0.001238 -0.001220 -0.000532
9 O -3.662766 -1.326431 -2.363683 0.001127 0.001472 0.001199
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 9 xyz: 2(-) wall time: 13903.9 date: Wed Jan 31 02:29:50 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11347E-07
Largest S eigenvalue : 9.16451E-06
Time after variat. SCF: 13908.0
Time prior to 1st pass: 13908.1
Total DFT energy = -819.791625424249
One electron energy = -2261.563486460504
Coulomb energy = 958.862613359082
Exchange-Corr. energy = -83.772216656550
Nuclear repulsion energy = 566.681464333722
Numeric. integr. density = 81.999931664012
Total iterative time = 133.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000150 -0.000055 -0.000323
2 O -2.578563 4.067328 -1.612819 -0.000116 -0.000197 0.000245
3 C -1.165469 2.065149 -0.672559 0.000334 0.000508 0.000368
4 C 0.932919 2.786513 0.707601 0.000074 0.000242 0.000056
5 C 2.625293 1.034758 1.748128 0.000302 -0.000078 0.000043
6 C 2.153065 -1.515375 1.321673 0.000071 0.000071 -0.000067
7 C 0.063741 -2.290975 -0.061720 -0.000035 0.000017 0.000085
8 C -1.751798 -0.578850 -1.120120 0.000642 0.001225 0.000702
9 O -3.662766 -1.346431 -2.363683 -0.001146 -0.001151 -0.000327
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 9 xyz: 3(+) wall time: 14135.2 date: Wed Jan 31 02:33:41 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.12026E-07
Largest S eigenvalue : 9.16525E-06
Time after variat. SCF: 14139.2
Time prior to 1st pass: 14139.2
Total DFT energy = -819.791617376104
One electron energy = -2261.912446350872
Coulomb energy = 959.041494733566
Exchange-Corr. energy = -83.775655899336
Nuclear repulsion energy = 566.854990140539
Numeric. integr. density = 81.999931211506
Total iterative time = 131.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000139 -0.000084 -0.000355
2 O -2.578563 4.067328 -1.612819 -0.000019 -0.000164 0.000283
3 C -1.165469 2.065149 -0.672559 -0.000445 0.000060 0.000016
4 C 0.932919 2.786513 0.707601 0.000222 0.000159 0.000186
5 C 2.625293 1.034758 1.748128 0.000202 0.000037 -0.000022
6 C 2.153065 -1.515375 1.321673 0.000043 -0.000017 -0.000038
7 C 0.063741 -2.290975 -0.061720 -0.000263 0.000287 0.000119
8 C -1.751798 -0.578850 -1.120120 -0.001920 -0.000589 -0.001597
9 O -3.662766 -1.336431 -2.353683 0.002272 0.000931 0.002180
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 9 xyz: 3(-) wall time: 14372.9 date: Wed Jan 31 02:37:39 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.10793E-07
Largest S eigenvalue : 9.16103E-06
Time after variat. SCF: 14376.9
Time prior to 1st pass: 14376.9
Total DFT energy = -819.791625986800
One electron energy = -2261.561944520454
Coulomb energy = 958.860562573412
Exchange-Corr. energy = -83.771433552963
Nuclear repulsion energy = 566.681189513206
Numeric. integr. density = 81.999931470532
Total iterative time = 133.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000054 -0.000093 -0.000220
2 O -2.578563 4.067328 -1.612819 -0.000235 -0.000034 0.000206
3 C -1.165469 2.065149 -0.672559 0.000165 0.000448 0.000084
4 C 0.932919 2.786513 0.707601 0.000145 0.000143 0.000062
5 C 2.625293 1.034758 1.748128 0.000315 0.000037 0.000061
6 C 2.153065 -1.515375 1.321673 0.000014 -0.000051 -0.000167
7 C 0.063741 -2.290975 -0.061720 0.000619 0.000231 0.000321
8 C -1.751798 -0.578850 -1.120120 0.001296 0.000576 0.001763
9 O -3.662766 -1.336431 -2.373683 -0.002258 -0.000592 -0.001307
10 S 4.432132 -3.790095 2.473606 0.000000 0.000000 0.000000
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 10 xyz: 1(+) wall time: 14606.5 date: Wed Jan 31 02:41:32 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11570E-07
Largest S eigenvalue : 9.15650E-06
Time after variat. SCF: 14610.7
Time prior to 1st pass: 14610.7
Total DFT energy = -819.791618077809
One electron energy = -2261.401081131855
Coulomb energy = 958.780314254110
Exchange-Corr. energy = -83.771204996422
Nuclear repulsion energy = 566.600353796357
Numeric. integr. density = 81.999932298680
Total iterative time = 132.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000099 -0.000090 -0.000289
2 O -2.578563 4.067328 -1.612819 -0.000121 -0.000102 0.000250
3 C -1.165469 2.065149 -0.672559 -0.000149 0.000258 0.000049
4 C 0.932919 2.786513 0.707601 0.000230 0.000155 0.000106
5 C 2.625293 1.034758 1.748128 0.000231 0.000097 0.000017
6 C 2.153065 -1.515375 1.321673 -0.000837 0.000180 -0.000249
7 C 0.063741 -2.290975 -0.061720 -0.000051 0.000519 0.000077
8 C -1.751798 -0.578850 -1.120120 -0.000276 -0.000072 0.000077
9 O -3.662766 -1.336431 -2.363683 -0.000039 0.000175 0.000420
10 S 4.442132 -3.790095 2.473606 0.002411 0.000200 -0.000416
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 10 xyz: 1(-) wall time: 14848.3 date: Wed Jan 31 02:45:34 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11204E-07
Largest S eigenvalue : 9.16981E-06
Time after variat. SCF: 14852.3
Time prior to 1st pass: 14852.4
Total DFT energy = -819.791618939377
One electron energy = -2262.074036320181
Coulomb energy = 959.122119680594
Exchange-Corr. energy = -83.775892672094
Nuclear repulsion energy = 566.936190372305
Numeric. integr. density = 81.999930491771
Total iterative time = 135.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000094 -0.000087 -0.000286
2 O -2.578563 4.067328 -1.612819 -0.000133 -0.000097 0.000239
3 C -1.165469 2.065149 -0.672559 -0.000129 0.000251 0.000048
4 C 0.932919 2.786513 0.707601 0.000137 0.000147 0.000142
5 C 2.625293 1.034758 1.748128 0.000285 -0.000023 0.000021
6 C 2.153065 -1.515375 1.321673 0.000908 -0.000261 0.000049
7 C 0.063741 -2.290975 -0.061720 0.000410 -0.000001 0.000362
8 C -1.751798 -0.578850 -1.120120 -0.000312 0.000074 0.000098
9 O -3.662766 -1.336431 -2.363683 0.000011 0.000151 0.000448
10 S 4.422132 -3.790095 2.473606 -0.002346 -0.000392 0.000404
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 10 xyz: 2(+) wall time: 15089.5 date: Wed Jan 31 02:49:35 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11206E-07
Largest S eigenvalue : 9.15321E-06
Time after variat. SCF: 15093.4
Time prior to 1st pass: 15093.5
Total DFT energy = -819.791621832123
One electron energy = -2262.004968633822
Coulomb energy = 959.085988350507
Exchange-Corr. energy = -83.773906236317
Nuclear repulsion energy = 566.901264687509
Numeric. integr. density = 81.999931998771
Total iterative time = 133.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000095 -0.000090 -0.000288
2 O -2.578563 4.067328 -1.612819 -0.000126 -0.000094 0.000242
3 C -1.165469 2.065149 -0.672559 -0.000144 0.000232 0.000046
4 C 0.932919 2.786513 0.707601 0.000145 0.000104 0.000130
5 C 2.625293 1.034758 1.748128 0.000502 -0.000180 0.000153
6 C 2.153065 -1.515375 1.321673 0.000441 -0.000730 0.000068
7 C 0.063741 -2.290975 -0.061720 0.000244 0.000217 0.000262
8 C -1.751798 -0.578850 -1.120120 -0.000306 0.000062 0.000081
9 O -3.662766 -1.336431 -2.363683 -0.000012 0.000151 0.000435
10 S 4.432132 -3.780095 2.473606 0.000327 0.001734 -0.001047
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 10 xyz: 2(-) wall time: 15326.1 date: Wed Jan 31 02:53:32 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11566E-07
Largest S eigenvalue : 9.17295E-06
Time after variat. SCF: 15330.2
Time prior to 1st pass: 15330.2
Total DFT energy = -819.791620717622
One electron energy = -2261.470185463103
Coulomb energy = 958.816463728169
Exchange-Corr. energy = -83.773192549052
Nuclear repulsion energy = 566.635293566365
Numeric. integr. density = 81.999930814088
Total iterative time = 135.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000098 -0.000088 -0.000287
2 O -2.578563 4.067328 -1.612819 -0.000128 -0.000104 0.000247
3 C -1.165469 2.065149 -0.672559 -0.000135 0.000277 0.000052
4 C 0.932919 2.786513 0.707601 0.000222 0.000197 0.000119
5 C 2.625293 1.034758 1.748128 0.000015 0.000252 -0.000113
6 C 2.153065 -1.515375 1.321673 -0.000371 0.000651 -0.000267
7 C 0.063741 -2.290975 -0.061720 0.000112 0.000304 0.000175
8 C -1.751798 -0.578850 -1.120120 -0.000282 -0.000060 0.000094
9 O -3.662766 -1.336431 -2.363683 -0.000016 0.000175 0.000433
10 S 4.432132 -3.800095 2.473606 -0.000265 -0.001916 0.001034
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 10 xyz: 3(+) wall time: 15565.3 date: Wed Jan 31 02:57:31 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11364E-07
Largest S eigenvalue : 9.17787E-06
Time after variat. SCF: 15569.5
Time prior to 1st pass: 15569.6
Total DFT energy = -819.791625797378
One electron energy = -2261.597831071429
Coulomb energy = 958.880939995881
Exchange-Corr. energy = -83.773720470073
Nuclear repulsion energy = 566.698985748243
Numeric. integr. density = 81.999930064746
Total iterative time = 107.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000102 -0.000088 -0.000290
2 O -2.578563 4.067328 -1.612819 -0.000117 -0.000101 0.000246
3 C -1.165469 2.065149 -0.672559 -0.000142 0.000274 0.000045
4 C 0.932919 2.786513 0.707601 0.000191 0.000167 0.000162
5 C 2.625293 1.034758 1.748128 0.000235 0.000078 0.000026
6 C 2.153065 -1.515375 1.321673 -0.000211 0.000149 -0.000431
7 C 0.063741 -2.290975 -0.061720 0.000014 0.000419 0.000155
8 C -1.751798 -0.578850 -1.120120 -0.000298 -0.000069 0.000133
9 O -3.662766 -1.336431 -2.363683 -0.000036 0.000174 0.000415
10 S 4.432132 -3.790095 2.483606 -0.000368 -0.001138 0.000920
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 10 xyz: 3(-) wall time: 15779.5 date: Wed Jan 31 03:01:05 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11421E-07
Largest S eigenvalue : 9.14824E-06
Time after variat. SCF: 15783.5
Time prior to 1st pass: 15783.6
Total DFT energy = -819.791625563864
One electron energy = -2261.876242297353
Coulomb energy = 959.020905990186
Exchange-Corr. energy = -83.773359379203
Nuclear repulsion energy = 566.837070122506
Numeric. integr. density = 81.999932749031
Total iterative time = 111.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000092 -0.000090 -0.000285
2 O -2.578563 4.067328 -1.612819 -0.000137 -0.000096 0.000243
3 C -1.165469 2.065149 -0.672559 -0.000136 0.000235 0.000053
4 C 0.932919 2.786513 0.707601 0.000178 0.000135 0.000086
5 C 2.625293 1.034758 1.748128 0.000281 -0.000003 0.000013
6 C 2.153065 -1.515375 1.321673 0.000269 -0.000220 0.000226
7 C 0.063741 -2.290975 -0.061720 0.000344 0.000101 0.000282
8 C -1.751798 -0.578850 -1.120120 -0.000291 0.000071 0.000041
9 O -3.662766 -1.336431 -2.363683 0.000008 0.000152 0.000454
10 S 4.432132 -3.790095 2.463606 0.000448 0.000943 -0.000942
11 H -5.629561 5.565445 -3.272623 0.000000 0.000000 0.000000
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 11 xyz: 1(+) wall time: 15992.9 date: Wed Jan 31 03:04:39 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.10996E-07
Largest S eigenvalue : 9.16295E-06
Time after variat. SCF: 15997.1
Time prior to 1st pass: 15997.2
Total DFT energy = -819.791625811041
One electron energy = -2261.765759676780
Coulomb energy = 958.966346018772
Exchange-Corr. energy = -83.774260648711
Nuclear repulsion energy = 566.782048495678
Numeric. integr. density = 81.999931380442
Total iterative time = 83.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000771 0.000547 -0.000363
2 O -2.578563 4.067328 -1.612819 -0.000407 0.000232 0.000068
3 C -1.165469 2.065149 -0.672559 -0.000151 0.000204 0.000050
4 C 0.932919 2.786513 0.707601 0.000188 0.000170 0.000126
5 C 2.625293 1.034758 1.748128 0.000257 0.000030 0.000018
6 C 2.153065 -1.515375 1.321673 0.000021 -0.000037 -0.000108
7 C 0.063741 -2.290975 -0.061720 0.000193 0.000259 0.000229
8 C -1.751798 -0.578850 -1.120120 -0.000323 -0.000012 0.000069
9 O -3.662766 -1.336431 -2.363683 0.000009 0.000158 0.000437
10 S 4.432132 -3.790095 2.473606 0.000042 -0.000094 -0.000008
11 H -5.619561 5.565445 -3.272623 0.000884 -0.000901 0.000108
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 11 xyz: 1(-) wall time: 16181.4 date: Wed Jan 31 03:07:47 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11790E-07
Largest S eigenvalue : 9.16316E-06
Time after variat. SCF: 16185.6
Time prior to 1st pass: 16185.7
Total DFT energy = -819.791625999352
One electron energy = -2261.709190395388
Coulomb energy = 958.936105524990
Exchange-Corr. energy = -83.772845044301
Nuclear repulsion energy = 566.754303915347
Numeric. integr. density = 81.999931404851
Total iterative time = 83.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 0.000585 -0.000721 -0.000211
2 O -2.578563 4.067328 -1.612819 0.000149 -0.000424 0.000419
3 C -1.165469 2.065149 -0.672559 -0.000126 0.000305 0.000048
4 C 0.932919 2.786513 0.707601 0.000185 0.000132 0.000125
5 C 2.625293 1.034758 1.748128 0.000257 0.000041 0.000020
6 C 2.153065 -1.515375 1.321673 0.000036 -0.000027 -0.000098
7 C 0.063741 -2.290975 -0.061720 0.000169 0.000260 0.000212
8 C -1.751798 -0.578850 -1.120120 -0.000259 0.000013 0.000109
9 O -3.662766 -1.336431 -2.363683 -0.000041 0.000166 0.000427
10 S 4.432132 -3.790095 2.473606 0.000045 -0.000095 -0.000011
11 H -5.639561 5.565445 -3.272623 -0.000864 0.000697 -0.000361
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 11 xyz: 2(+) wall time: 16365.2 date: Wed Jan 31 03:10:51 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.10908E-07
Largest S eigenvalue : 9.16295E-06
Time after variat. SCF: 16369.3
Time prior to 1st pass: 16369.4
Total DFT energy = -819.791616882354
One electron energy = -2261.695644127031
Coulomb energy = 958.929444460120
Exchange-Corr. energy = -83.771991077683
Nuclear repulsion energy = 566.746573862240
Numeric. integr. density = 81.999931560763
Total iterative time = 83.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 0.000613 -0.002709 0.000141
2 O -2.578563 4.067328 -1.612819 -0.000108 -0.000020 0.000256
3 C -1.165469 2.065149 -0.672559 -0.000154 0.000292 0.000039
4 C 0.932919 2.786513 0.707601 0.000182 0.000144 0.000121
5 C 2.625293 1.034758 1.748128 0.000251 0.000035 0.000018
6 C 2.153065 -1.515375 1.321673 0.000027 -0.000021 -0.000103
7 C 0.063741 -2.290975 -0.061720 0.000188 0.000261 0.000225
8 C -1.751798 -0.578850 -1.120120 -0.000297 -0.000004 0.000086
9 O -3.662766 -1.336431 -2.363683 -0.000002 0.000127 0.000438
10 S 4.432132 -3.790095 2.473606 0.000044 -0.000094 -0.000012
11 H -5.629561 5.575445 -3.272623 -0.000778 0.002729 -0.000605
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 11 xyz: 2(-) wall time: 16553.9 date: Wed Jan 31 03:14:00 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11875E-07
Largest S eigenvalue : 9.16317E-06
Time after variat. SCF: 16558.1
Time prior to 1st pass: 16558.2
Total DFT energy = -819.791614592774
One electron energy = -2261.779499552318
Coulomb energy = 958.973095331169
Exchange-Corr. energy = -83.775130237982
Nuclear repulsion energy = 566.789919866357
Numeric. integr. density = 81.999931208375
Total iterative time = 83.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000841 0.002609 -0.000737
2 O -2.578563 4.067328 -1.612819 -0.000147 -0.000175 0.000232
3 C -1.165469 2.065149 -0.672559 -0.000122 0.000217 0.000060
4 C 0.932919 2.786513 0.707601 0.000192 0.000158 0.000131
5 C 2.625293 1.034758 1.748128 0.000262 0.000035 0.000021
6 C 2.153065 -1.515375 1.321673 0.000029 -0.000042 -0.000102
7 C 0.063741 -2.290975 -0.061720 0.000175 0.000258 0.000216
8 C -1.751798 -0.578850 -1.120120 -0.000286 0.000005 0.000092
9 O -3.662766 -1.336431 -2.363683 -0.000032 0.000196 0.000426
10 S 4.432132 -3.790095 2.473606 0.000042 -0.000095 -0.000008
11 H -5.629561 5.555445 -3.272623 0.000835 -0.003004 0.000370
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 11 xyz: 3(+) wall time: 16734.3 date: Wed Jan 31 03:17:00 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11491E-07
Largest S eigenvalue : 9.16310E-06
Time after variat. SCF: 16738.5
Time prior to 1st pass: 16738.5
Total DFT energy = -819.791628579174
One electron energy = -2261.753583867511
Coulomb energy = 958.959771619990
Exchange-Corr. energy = -83.773958030856
Nuclear repulsion energy = 566.776141699203
Numeric. integr. density = 81.999931338137
Total iterative time = 83.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000177 0.000295 -0.000894
2 O -2.578563 4.067328 -1.612819 -0.000287 0.000080 0.000166
3 C -1.165469 2.065149 -0.672559 -0.000148 0.000226 0.000054
4 C 0.932919 2.786513 0.707601 0.000188 0.000162 0.000127
5 C 2.625293 1.034758 1.748128 0.000257 0.000033 0.000018
6 C 2.153065 -1.515375 1.321673 0.000024 -0.000035 -0.000106
7 C 0.063741 -2.290975 -0.061720 0.000191 0.000259 0.000223
8 C -1.751798 -0.578850 -1.120120 -0.000309 -0.000008 0.000075
9 O -3.662766 -1.336431 -2.363683 -0.000011 0.000156 0.000455
10 S 4.432132 -3.790095 2.473606 0.000042 -0.000094 -0.000009
11 H -5.629561 5.565445 -3.262623 0.000246 -0.000581 0.000479
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 11 xyz: 3(-) wall time: 16919.3 date: Wed Jan 31 03:20:05 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11301E-07
Largest S eigenvalue : 9.16302E-06
Time after variat. SCF: 16923.4
Time prior to 1st pass: 16923.5
Total DFT energy = -819.791626008831
One electron energy = -2261.721305711404
Coulomb energy = 958.942655774071
Exchange-Corr. energy = -83.773146534241
Nuclear repulsion energy = 566.760170462744
Numeric. integr. density = 81.999931441526
Total iterative time = 82.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000013 -0.000478 0.000324
2 O -2.578563 4.067328 -1.612819 0.000030 -0.000273 0.000322
3 C -1.165469 2.065149 -0.672559 -0.000130 0.000283 0.000045
4 C 0.932919 2.786513 0.707601 0.000186 0.000140 0.000125
5 C 2.625293 1.034758 1.748128 0.000256 0.000038 0.000020
6 C 2.153065 -1.515375 1.321673 0.000033 -0.000028 -0.000100
7 C 0.063741 -2.290975 -0.061720 0.000172 0.000260 0.000218
8 C -1.751798 -0.578850 -1.120120 -0.000273 0.000009 0.000103
9 O -3.662766 -1.336431 -2.363683 -0.000022 0.000168 0.000409
10 S 4.432132 -3.790095 2.473606 0.000044 -0.000095 -0.000011
11 H -5.629561 5.565445 -3.282623 -0.000223 0.000386 -0.000739
12 H -6.282248 2.671815 -1.662696 0.000000 0.000000 0.000000
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 12 xyz: 1(+) wall time: 17101.2 date: Wed Jan 31 03:23:07 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11423E-07
Largest S eigenvalue : 9.16251E-06
Time after variat. SCF: 17105.3
Time prior to 1st pass: 17105.4
Total DFT energy = -819.791623395222
One electron energy = -2261.782965107835
Coulomb energy = 958.973842162068
Exchange-Corr. energy = -83.774765451962
Nuclear repulsion energy = 566.792265002507
Numeric. integr. density = 81.999931227842
Total iterative time = 81.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.001573 -0.000837 0.000690
2 O -2.578563 4.067328 -1.612819 -0.000492 -0.000260 0.000290
3 C -1.165469 2.065149 -0.672559 -0.000102 0.000205 0.000081
4 C 0.932919 2.786513 0.707601 0.000164 0.000157 0.000111
5 C 2.625293 1.034758 1.748128 0.000271 0.000042 0.000022
6 C 2.153065 -1.515375 1.321673 0.000018 -0.000046 -0.000109
7 C 0.063741 -2.290975 -0.061720 0.000184 0.000259 0.000224
8 C -1.751798 -0.578850 -1.120120 -0.000344 -0.000003 0.000056
9 O -3.662766 -1.336431 -2.363683 0.000037 0.000173 0.000450
10 S 4.432132 -3.790095 2.473606 0.000046 -0.000096 -0.000007
11 H -5.629561 5.565445 -3.272623 0.000110 -0.000060 -0.000189
12 H -6.272248 2.671815 -1.662696 0.001536 0.000851 -0.001338
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 12 xyz: 1(-) wall time: 17285.7 date: Wed Jan 31 03:26:12 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11357E-07
Largest S eigenvalue : 9.16366E-06
Time after variat. SCF: 17289.9
Time prior to 1st pass: 17290.0
Total DFT energy = -819.791619870083
One electron energy = -2261.692108790501
Coulomb energy = 958.928660384819
Exchange-Corr. energy = -83.772346598374
Nuclear repulsion energy = 566.744175133973
Numeric. integr. density = 81.999931512668
Total iterative time = 82.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 0.001363 0.000637 -0.001237
2 O -2.578563 4.067328 -1.612819 0.000232 0.000064 0.000198
3 C -1.165469 2.065149 -0.672559 -0.000173 0.000303 0.000019
4 C 0.932919 2.786513 0.707601 0.000210 0.000145 0.000140
5 C 2.625293 1.034758 1.748128 0.000242 0.000028 0.000015
6 C 2.153065 -1.515375 1.321673 0.000037 -0.000017 -0.000097
7 C 0.063741 -2.290975 -0.061720 0.000179 0.000260 0.000217
8 C -1.751798 -0.578850 -1.120120 -0.000241 0.000005 0.000122
9 O -3.662766 -1.336431 -2.363683 -0.000068 0.000148 0.000414
10 S 4.432132 -3.790095 2.473606 0.000039 -0.000093 -0.000013
11 H -5.629561 5.565445 -3.272623 -0.000085 -0.000140 -0.000067
12 H -6.292248 2.671815 -1.662696 -0.001886 -0.000979 0.000720
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 12 xyz: 2(+) wall time: 17469.9 date: Wed Jan 31 03:29:16 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11234E-07
Largest S eigenvalue : 9.16053E-06
Time after variat. SCF: 17474.1
Time prior to 1st pass: 17474.2
Total DFT energy = -819.791625252591
One electron energy = -2261.743779469736
Coulomb energy = 958.954661809198
Exchange-Corr. energy = -83.774442921744
Nuclear repulsion energy = 566.771935329690
Numeric. integr. density = 81.999931344147
Total iterative time = 83.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000914 -0.001177 0.000497
2 O -2.578563 4.067328 -1.612819 -0.000183 -0.000085 0.000228
3 C -1.165469 2.065149 -0.672559 -0.000133 0.000251 0.000047
4 C 0.932919 2.786513 0.707601 0.000191 0.000150 0.000129
5 C 2.625293 1.034758 1.748128 0.000254 0.000033 0.000018
6 C 2.153065 -1.515375 1.321673 0.000030 -0.000025 -0.000101
7 C 0.063741 -2.290975 -0.061720 0.000180 0.000260 0.000218
8 C -1.751798 -0.578850 -1.120120 -0.000280 0.000009 0.000095
9 O -3.662766 -1.336431 -2.363683 -0.000015 0.000134 0.000427
10 S 4.432132 -3.790095 2.473606 0.000041 -0.000094 -0.000010
11 H -5.629561 5.565445 -3.272623 -0.000158 -0.000231 0.000053
12 H -6.282248 2.681815 -1.662696 0.000734 0.001071 -0.001134
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 12 xyz: 2(-) wall time: 17648.7 date: Wed Jan 31 03:32:15 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11541E-07
Largest S eigenvalue : 9.16561E-06
Time after variat. SCF: 17652.7
Time prior to 1st pass: 17652.8
Total DFT energy = -819.791623766658
One electron energy = -2261.731165281852
Coulomb energy = 958.947781847071
Exchange-Corr. energy = -83.772663948895
Nuclear repulsion energy = 566.764423617017
Numeric. integr. density = 81.999931360576
Total iterative time = 82.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 0.000708 0.001001 -0.001060
2 O -2.578563 4.067328 -1.612819 -0.000074 -0.000108 0.000260
3 C -1.165469 2.065149 -0.672559 -0.000145 0.000257 0.000052
4 C 0.932919 2.786513 0.707601 0.000183 0.000151 0.000123
5 C 2.625293 1.034758 1.748128 0.000259 0.000037 0.000020
6 C 2.153065 -1.515375 1.321673 0.000026 -0.000038 -0.000105
7 C 0.063741 -2.290975 -0.061720 0.000183 0.000260 0.000223
8 C -1.751798 -0.578850 -1.120120 -0.000304 -0.000007 0.000083
9 O -3.662766 -1.336431 -2.363683 -0.000016 0.000188 0.000437
10 S 4.432132 -3.790095 2.473606 0.000045 -0.000095 -0.000010
11 H -5.629561 5.565445 -3.272623 0.000181 0.000029 -0.000306
12 H -6.282248 2.661815 -1.662696 -0.001090 -0.001222 0.000530
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 12 xyz: 3(+) wall time: 17841.2 date: Wed Jan 31 03:35:27 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11292E-07
Largest S eigenvalue : 9.15904E-06
Time after variat. SCF: 17845.3
Time prior to 1st pass: 17845.3
Total DFT energy = -819.791625551769
One electron energy = -2261.724575431266
Coulomb energy = 958.945327544691
Exchange-Corr. energy = -83.772618440642
Nuclear repulsion energy = 566.760240775448
Numeric. integr. density = 81.999931338831
Total iterative time = 83.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 0.000890 0.000677 -0.001780
2 O -2.578563 4.067328 -1.612819 -0.000287 -0.000198 0.000386
3 C -1.165469 2.065149 -0.672559 -0.000124 0.000243 0.000066
4 C 0.932919 2.786513 0.707601 0.000191 0.000147 0.000124
5 C 2.625293 1.034758 1.748128 0.000250 0.000029 0.000014
6 C 2.153065 -1.515375 1.321673 0.000027 -0.000021 -0.000103
7 C 0.063741 -2.290975 -0.061720 0.000179 0.000263 0.000218
8 C -1.751798 -0.578850 -1.120120 -0.000260 0.000008 0.000108
9 O -3.662766 -1.336431 -2.363683 -0.000053 0.000173 0.000429
10 S 4.432132 -3.790095 2.473606 0.000041 -0.000093 -0.000012
11 H -5.629561 5.565445 -3.272623 0.000036 -0.000082 -0.000154
12 H -6.282248 2.671815 -1.652696 -0.001203 -0.000903 0.001231
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 12 xyz: 3(-) wall time: 18024.2 date: Wed Jan 31 03:38:30 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11487E-07
Largest S eigenvalue : 9.16714E-06
Time after variat. SCF: 18028.2
Time prior to 1st pass: 18028.2
Total DFT energy = -819.791619627672
One electron energy = -2261.750361617637
Coulomb energy = 958.957114949828
Exchange-Corr. energy = -83.774491397762
Nuclear repulsion energy = 566.776118437900
Numeric. integr. density = 81.999931436546
Total iterative time = 80.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.001106 -0.000872 0.001212
2 O -2.578563 4.067328 -1.612819 0.000031 0.000007 0.000101
3 C -1.165469 2.065149 -0.672559 -0.000153 0.000265 0.000034
4 C 0.932919 2.786513 0.707601 0.000184 0.000154 0.000128
5 C 2.625293 1.034758 1.748128 0.000263 0.000040 0.000024
6 C 2.153065 -1.515375 1.321673 0.000029 -0.000042 -0.000103
7 C 0.063741 -2.290975 -0.061720 0.000184 0.000256 0.000223
8 C -1.751798 -0.578850 -1.120120 -0.000322 -0.000008 0.000071
9 O -3.662766 -1.336431 -2.363683 0.000021 0.000147 0.000434
10 S 4.432132 -3.790095 2.473606 0.000045 -0.000095 -0.000008
11 H -5.629561 5.565445 -3.272623 -0.000012 -0.000118 -0.000102
12 H -6.282248 2.671815 -1.672696 0.000855 0.000771 -0.001832
13 H -4.714786 2.590126 -4.591728 0.000000 0.000000 0.000000
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 13 xyz: 1(+) wall time: 18202.6 date: Wed Jan 31 03:41:28 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11330E-07
Largest S eigenvalue : 9.15533E-06
Time after variat. SCF: 18206.7
Time prior to 1st pass: 18206.7
Total DFT energy = -819.791625685765
One electron energy = -2261.751887951651
Coulomb energy = 958.958626784880
Exchange-Corr. energy = -83.773438047659
Nuclear repulsion energy = 566.775073528665
Numeric. integr. density = 81.999930935297
Total iterative time = 82.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000659 0.000147 0.000097
2 O -2.578563 4.067328 -1.612819 -0.000208 -0.000283 -0.000111
3 C -1.165469 2.065149 -0.672559 -0.000100 0.000211 0.000059
4 C 0.932919 2.786513 0.707601 0.000171 0.000154 0.000118
5 C 2.625293 1.034758 1.748128 0.000257 0.000035 0.000023
6 C 2.153065 -1.515375 1.321673 0.000018 -0.000037 -0.000109
7 C 0.063741 -2.290975 -0.061720 0.000185 0.000264 0.000222
8 C -1.751798 -0.578850 -1.120120 -0.000312 -0.000001 0.000077
9 O -3.662766 -1.336431 -2.363683 -0.000003 0.000187 0.000440
10 S 4.432132 -3.790095 2.473606 0.000045 -0.000094 -0.000010
11 H -5.629561 5.565445 -3.272623 0.000011 -0.000061 -0.000043
12 H -6.282248 2.671815 -1.662696 -0.000195 0.000032 -0.000126
13 H -4.704786 2.590126 -4.591728 0.000779 -0.000215 -0.000433
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 13 xyz: 1(-) wall time: 18384.6 date: Wed Jan 31 03:44:30 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11446E-07
Largest S eigenvalue : 9.17078E-06
Time after variat. SCF: 18388.7
Time prior to 1st pass: 18388.8
Total DFT energy = -819.791628730573
One electron energy = -2261.723033460008
Coulomb energy = 958.943837251957
Exchange-Corr. energy = -83.773669679025
Nuclear repulsion energy = 566.761237156502
Numeric. integr. density = 81.999931817059
Total iterative time = 83.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 0.000464 -0.000317 -0.000662
2 O -2.578563 4.067328 -1.612819 -0.000051 0.000094 0.000596
3 C -1.165469 2.065149 -0.672559 -0.000176 0.000294 0.000042
4 C 0.932919 2.786513 0.707601 0.000207 0.000147 0.000135
5 C 2.625293 1.034758 1.748128 0.000255 0.000032 0.000014
6 C 2.153065 -1.515375 1.321673 0.000036 -0.000023 -0.000097
7 C 0.063741 -2.290975 -0.061720 0.000182 0.000256 0.000222
8 C -1.751798 -0.578850 -1.120120 -0.000269 -0.000001 0.000103
9 O -3.662766 -1.336431 -2.363683 -0.000032 0.000137 0.000423
10 S 4.432132 -3.790095 2.473606 0.000040 -0.000094 -0.000011
11 H -5.629561 5.565445 -3.272623 0.000013 -0.000139 -0.000212
12 H -6.282248 2.671815 -1.662696 -0.000176 -0.000185 -0.000466
13 H -4.724786 2.590126 -4.591728 -0.000489 0.000153 0.000124
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 13 xyz: 2(+) wall time: 18562.0 date: Wed Jan 31 03:47:28 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11381E-07
Largest S eigenvalue : 9.16233E-06
Time after variat. SCF: 18566.3
Time prior to 1st pass: 18566.3
Total DFT energy = -819.791624193526
One electron energy = -2261.744812964465
Coulomb energy = 958.955245084217
Exchange-Corr. energy = -83.774533324327
Nuclear repulsion energy = 566.772477011049
Numeric. integr. density = 81.999931798492
Total iterative time = 83.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 0.000096 -0.001282 -0.001491
2 O -2.578563 4.067328 -1.612819 -0.000172 -0.000084 0.000211
3 C -1.165469 2.065149 -0.672559 -0.000140 0.000248 0.000054
4 C 0.932919 2.786513 0.707601 0.000194 0.000148 0.000128
5 C 2.625293 1.034758 1.748128 0.000252 0.000031 0.000017
6 C 2.153065 -1.515375 1.321673 0.000032 -0.000022 -0.000100
7 C 0.063741 -2.290975 -0.061720 0.000175 0.000261 0.000219
8 C -1.751798 -0.578850 -1.120120 -0.000264 0.000014 0.000109
9 O -3.662766 -1.336431 -2.363683 -0.000023 0.000122 0.000427
10 S 4.432132 -3.790095 2.473606 0.000042 -0.000093 -0.000011
11 H -5.629561 5.565445 -3.272623 0.000065 -0.000241 -0.000357
12 H -6.282248 2.671815 -1.662696 -0.000213 0.000004 -0.000158
13 H -4.714786 2.600126 -4.591728 -0.000042 0.001243 0.001161
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 13 xyz: 2(-) wall time: 18749.2 date: Wed Jan 31 03:50:35 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11396E-07
Largest S eigenvalue : 9.16381E-06
Time after variat. SCF: 18753.4
Time prior to 1st pass: 18753.5
Total DFT energy = -819.791623548824
One electron energy = -2261.730147840637
Coulomb energy = 958.947205949292
Exchange-Corr. energy = -83.772574637635
Nuclear repulsion energy = 566.763892980156
Numeric. integr. density = 81.999930935782
Total iterative time = 82.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000286 0.001104 0.000895
2 O -2.578563 4.067328 -1.612819 -0.000084 -0.000109 0.000277
3 C -1.165469 2.065149 -0.672559 -0.000138 0.000259 0.000045
4 C 0.932919 2.786513 0.707601 0.000180 0.000154 0.000123
5 C 2.625293 1.034758 1.748128 0.000261 0.000040 0.000021
6 C 2.153065 -1.515375 1.321673 0.000024 -0.000041 -0.000106
7 C 0.063741 -2.290975 -0.061720 0.000188 0.000258 0.000222
8 C -1.751798 -0.578850 -1.120120 -0.000319 -0.000013 0.000069
9 O -3.662766 -1.336431 -2.363683 -0.000010 0.000202 0.000438
10 S 4.432132 -3.790095 2.473606 0.000045 -0.000096 -0.000008
11 H -5.629561 5.565445 -3.272623 -0.000040 0.000039 0.000100
12 H -6.282248 2.671815 -1.662696 -0.000158 -0.000157 -0.000433
13 H -4.714786 2.580126 -4.591728 0.000324 -0.001296 -0.001442
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 13 xyz: 3(+) wall time: 18936.0 date: Wed Jan 31 03:53:42 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11375E-07
Largest S eigenvalue : 9.16304E-06
Time after variat. SCF: 18940.2
Time prior to 1st pass: 18940.3
Total DFT energy = -819.791618758671
One electron energy = -2261.782053390174
Coulomb energy = 958.973027181947
Exchange-Corr. energy = -83.775062282179
Nuclear repulsion energy = 566.792469731735
Numeric. integr. density = 81.999930927432
Total iterative time = 83.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 0.000250 -0.001234 -0.002641
2 O -2.578563 4.067328 -1.612819 -0.000278 -0.000176 0.000100
3 C -1.165469 2.065149 -0.672559 -0.000113 0.000219 0.000057
4 C 0.932919 2.786513 0.707601 0.000164 0.000158 0.000111
5 C 2.625293 1.034758 1.748128 0.000270 0.000043 0.000028
6 C 2.153065 -1.515375 1.321673 0.000023 -0.000048 -0.000106
7 C 0.063741 -2.290975 -0.061720 0.000184 0.000258 0.000222
8 C -1.751798 -0.578850 -1.120120 -0.000347 -0.000008 0.000052
9 O -3.662766 -1.336431 -2.363683 0.000028 0.000162 0.000480
10 S 4.432132 -3.790095 2.473606 0.000048 -0.000097 -0.000007
11 H -5.629561 5.565445 -3.272623 0.000017 -0.000065 -0.000039
12 H -6.282248 2.671815 -1.662696 -0.000120 -0.000182 -0.000468
13 H -4.714786 2.590126 -4.581728 -0.000141 0.001303 0.002409
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 13 xyz: 3(-) wall time: 19116.7 date: Wed Jan 31 03:56:43 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11404E-07
Largest S eigenvalue : 9.16308E-06
Time after variat. SCF: 19121.0
Time prior to 1st pass: 19121.0
Total DFT energy = -819.791616099104
One electron energy = -2261.693059496338
Coulomb energy = 958.929490710302
Exchange-Corr. energy = -83.772055204471
Nuclear repulsion energy = 566.744007891403
Numeric. integr. density = 81.999931825225
Total iterative time = 83.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000434 0.001010 0.002009
2 O -2.578563 4.067328 -1.612819 0.000023 -0.000017 0.000389
3 C -1.165469 2.065149 -0.672559 -0.000164 0.000289 0.000042
4 C 0.932919 2.786513 0.707601 0.000210 0.000144 0.000140
5 C 2.625293 1.034758 1.748128 0.000243 0.000028 0.000010
6 C 2.153065 -1.515375 1.321673 0.000033 -0.000015 -0.000100
7 C 0.063741 -2.290975 -0.061720 0.000179 0.000260 0.000219
8 C -1.751798 -0.578850 -1.120120 -0.000235 0.000008 0.000127
9 O -3.662766 -1.336431 -2.363683 -0.000061 0.000161 0.000384
10 S 4.432132 -3.790095 2.473606 0.000038 -0.000092 -0.000013
11 H -5.629561 5.565445 -3.272623 0.000007 -0.000134 -0.000214
12 H -6.282248 2.671815 -1.662696 -0.000250 0.000030 -0.000126
13 H -4.714786 2.590126 -4.601728 0.000417 -0.001314 -0.002656
14 H 1.244506 4.792469 0.981353 0.000000 0.000000 0.000000
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 14 xyz: 1(+) wall time: 19296.7 date: Wed Jan 31 03:59:43 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11477E-07
Largest S eigenvalue : 9.16015E-06
Time after variat. SCF: 19300.9
Time prior to 1st pass: 19301.0
Total DFT energy = -819.791627336675
One electron energy = -2261.722826883189
Coulomb energy = 958.944149625309
Exchange-Corr. energy = -83.773268181123
Nuclear repulsion energy = 566.760318102327
Numeric. integr. density = 81.999931448380
Total iterative time = 84.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000102 -0.000088 -0.000284
2 O -2.578563 4.067328 -1.612819 -0.000127 -0.000098 0.000269
3 C -1.165469 2.065149 -0.672559 -0.000129 -0.000013 0.000007
4 C 0.932919 2.786513 0.707601 -0.000388 -0.000253 -0.000054
5 C 2.625293 1.034758 1.748128 0.000330 0.000230 0.000062
6 C 2.153065 -1.515375 1.321673 0.000017 -0.000019 -0.000140
7 C 0.063741 -2.290975 -0.061720 0.000179 0.000259 0.000224
8 C -1.751798 -0.578850 -1.120120 -0.000324 0.000009 0.000027
9 O -3.662766 -1.336431 -2.363683 -0.000015 0.000149 0.000442
10 S 4.432132 -3.790095 2.473606 0.000045 -0.000086 -0.000012
11 H -5.629561 5.565445 -3.272623 0.000012 -0.000100 -0.000128
12 H -6.282248 2.671815 -1.662696 -0.000183 -0.000075 -0.000298
13 H -4.714786 2.590126 -4.591728 0.000146 -0.000026 -0.000146
14 H 1.254506 4.792469 0.981353 0.000575 0.000410 0.000273
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 14 xyz: 1(-) wall time: 19477.5 date: Wed Jan 31 04:02:43 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11341E-07
Largest S eigenvalue : 9.16577E-06
Time after variat. SCF: 19482.8
Time prior to 1st pass: 19482.9
Total DFT energy = -819.791628018701
One electron energy = -2261.752096922933
Coulomb energy = 958.958302764727
Exchange-Corr. energy = -83.773836313002
Nuclear repulsion energy = 566.776002452507
Numeric. integr. density = 81.999931336497
Total iterative time = 81.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000091 -0.000090 -0.000291
2 O -2.578563 4.067328 -1.612819 -0.000130 -0.000097 0.000218
3 C -1.165469 2.065149 -0.672559 -0.000149 0.000522 0.000093
4 C 0.932919 2.786513 0.707601 0.000755 0.000544 0.000303
5 C 2.625293 1.034758 1.748128 0.000185 -0.000159 -0.000025
6 C 2.153065 -1.515375 1.321673 0.000039 -0.000045 -0.000067
7 C 0.063741 -2.290975 -0.061720 0.000182 0.000260 0.000216
8 C -1.751798 -0.578850 -1.120120 -0.000261 -0.000009 0.000150
9 O -3.662766 -1.336431 -2.363683 -0.000015 0.000176 0.000424
10 S 4.432132 -3.790095 2.473606 0.000042 -0.000104 -0.000008
11 H -5.629561 5.565445 -3.272623 0.000012 -0.000101 -0.000127
12 H -6.282248 2.671815 -1.662696 -0.000187 -0.000077 -0.000295
13 H -4.714786 2.590126 -4.591728 0.000140 -0.000029 -0.000154
14 H 1.234506 4.792469 0.981353 -0.000489 -0.000490 -0.000153
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 14 xyz: 2(+) wall time: 19652.5 date: Wed Jan 31 04:05:38 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.10663E-07
Largest S eigenvalue : 9.16207E-06
Time after variat. SCF: 19656.7
Time prior to 1st pass: 19656.8
Total DFT energy = -819.791613130295
One electron energy = -2261.683423216557
Coulomb energy = 958.922580222568
Exchange-Corr. energy = -83.771601569763
Nuclear repulsion energy = 566.740831433458
Numeric. integr. density = 81.999931457331
Total iterative time = 82.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000096 -0.000091 -0.000287
2 O -2.578563 4.067328 -1.612819 -0.000122 -0.000087 0.000250
3 C -1.165469 2.065149 -0.672559 -0.000143 0.000123 0.000037
4 C 0.932919 2.786513 0.707601 -0.000250 -0.002899 -0.000252
5 C 2.625293 1.034758 1.748128 0.000220 -0.000143 -0.000016
6 C 2.153065 -1.515375 1.321673 0.000030 -0.000078 -0.000104
7 C 0.063741 -2.290975 -0.061720 0.000190 0.000273 0.000225
8 C -1.751798 -0.578850 -1.120120 -0.000334 -0.000000 0.000060
9 O -3.662766 -1.336431 -2.363683 0.000014 0.000169 0.000453
10 S 4.432132 -3.790095 2.473606 0.000042 -0.000101 -0.000002
11 H -5.629561 5.565445 -3.272623 0.000011 -0.000098 -0.000128
12 H -6.282248 2.671815 -1.662696 -0.000179 -0.000071 -0.000301
13 H -4.714786 2.590126 -4.591728 0.000142 -0.000022 -0.000142
14 H 1.244506 4.802469 0.981353 0.000479 0.003287 0.000455
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 14 xyz: 2(-) wall time: 19829.6 date: Wed Jan 31 04:08:35 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.12121E-07
Largest S eigenvalue : 9.16407E-06
Time after variat. SCF: 19833.7
Time prior to 1st pass: 19833.8
Total DFT energy = -819.791611765446
One electron energy = -2261.791852182153
Coulomb energy = 958.980055899496
Exchange-Corr. energy = -83.775523725131
Nuclear repulsion energy = 566.795708242342
Numeric. integr. density = 81.999931307084
Total iterative time = 79.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000095 -0.000087 -0.000287
2 O -2.578563 4.067328 -1.612819 -0.000133 -0.000108 0.000238
3 C -1.165469 2.065149 -0.672559 -0.000135 0.000384 0.000061
4 C 0.932919 2.786513 0.707601 0.000640 0.003301 0.000519
5 C 2.625293 1.034758 1.748128 0.000296 0.000215 0.000055
6 C 2.153065 -1.515375 1.321673 0.000027 0.000010 -0.000102
7 C 0.063741 -2.290975 -0.061720 0.000170 0.000245 0.000215
8 C -1.751798 -0.578850 -1.120120 -0.000251 0.000002 0.000117
9 O -3.662766 -1.336431 -2.363683 -0.000044 0.000156 0.000413
10 S 4.432132 -3.790095 2.473606 0.000045 -0.000089 -0.000017
11 H -5.629561 5.565445 -3.272623 0.000013 -0.000102 -0.000127
12 H -6.282248 2.671815 -1.662696 -0.000191 -0.000080 -0.000292
13 H -4.714786 2.590126 -4.591728 0.000143 -0.000033 -0.000159
14 H 1.244506 4.782469 0.981353 -0.000418 -0.003472 -0.000353
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 14 xyz: 3(+) wall time: 20009.3 date: Wed Jan 31 04:11:35 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.10436E-07
Largest S eigenvalue : 9.16148E-06
Time after variat. SCF: 20013.5
Time prior to 1st pass: 20013.6
Total DFT energy = -819.791627902989
One electron energy = -2261.725889241173
Coulomb energy = 958.945514130030
Exchange-Corr. energy = -83.773299292365
Nuclear repulsion energy = 566.762046500520
Numeric. integr. density = 81.999931434801
Total iterative time = 81.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000092 -0.000089 -0.000294
2 O -2.578563 4.067328 -1.612819 -0.000103 -0.000098 0.000222
3 C -1.165469 2.065149 -0.672559 -0.000170 0.000082 0.000085
4 C 0.932919 2.786513 0.707601 -0.000002 -0.000211 -0.000329
5 C 2.625293 1.034758 1.748128 0.000296 0.000150 0.000064
6 C 2.153065 -1.515375 1.321673 -0.000008 -0.000028 -0.000081
7 C 0.063741 -2.290975 -0.061720 0.000183 0.000260 0.000214
8 C -1.751798 -0.578850 -1.120120 -0.000355 -0.000002 0.000111
9 O -3.662766 -1.336431 -2.363683 -0.000004 0.000156 0.000427
10 S 4.432132 -3.790095 2.473606 0.000036 -0.000086 -0.000007
11 H -5.629561 5.565445 -3.272623 0.000012 -0.000100 -0.000127
12 H -6.282248 2.671815 -1.662696 -0.000180 -0.000075 -0.000296
13 H -4.714786 2.590126 -4.591728 0.000142 -0.000026 -0.000148
14 H 1.244506 4.792469 0.991353 0.000253 0.000368 0.000441
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 14 xyz: 3(-) wall time: 20193.8 date: Wed Jan 31 04:14:40 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.12426E-07
Largest S eigenvalue : 9.16458E-06
Time after variat. SCF: 20197.9
Time prior to 1st pass: 20197.9
Total DFT energy = -819.791629009698
One electron energy = -2261.749004890100
Coulomb energy = 958.956929813788
Exchange-Corr. energy = -83.773805506727
Nuclear repulsion energy = 566.774251573340
Numeric. integr. density = 81.999931350191
Total iterative time = 79.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000100 -0.000088 -0.000281
2 O -2.578563 4.067328 -1.612819 -0.000153 -0.000096 0.000266
3 C -1.165469 2.065149 -0.672559 -0.000107 0.000426 0.000013
4 C 0.932919 2.786513 0.707601 0.000373 0.000501 0.000575
5 C 2.625293 1.034758 1.748128 0.000218 -0.000079 -0.000025
6 C 2.153065 -1.515375 1.321673 0.000064 -0.000036 -0.000125
7 C 0.063741 -2.290975 -0.061720 0.000179 0.000259 0.000227
8 C -1.751798 -0.578850 -1.120120 -0.000229 0.000003 0.000066
9 O -3.662766 -1.336431 -2.363683 -0.000027 0.000168 0.000438
10 S 4.432132 -3.790095 2.473606 0.000049 -0.000102 -0.000013
11 H -5.629561 5.565445 -3.272623 0.000011 -0.000100 -0.000128
12 H -6.282248 2.671815 -1.662696 -0.000189 -0.000077 -0.000297
13 H -4.714786 2.590126 -4.591728 0.000143 -0.000029 -0.000153
14 H 1.244506 4.792469 0.971353 -0.000172 -0.000446 -0.000316
15 H 4.222406 1.647904 2.861393 0.000000 0.000000 0.000000
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 15 xyz: 1(+) wall time: 20373.3 date: Wed Jan 31 04:17:39 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.09597E-07
Largest S eigenvalue : 9.16277E-06
Time after variat. SCF: 20377.4
Time prior to 1st pass: 20377.4
Total DFT energy = -819.791618191543
One electron energy = -2261.696752015425
Coulomb energy = 958.930332766483
Exchange-Corr. energy = -83.772140386268
Nuclear repulsion energy = 566.746941443667
Numeric. integr. density = 81.999931558458
Total iterative time = 109.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000092 -0.000085 -0.000287
2 O -2.578563 4.067328 -1.612819 -0.000139 -0.000096 0.000232
3 C -1.165469 2.065149 -0.672559 -0.000119 0.000287 0.000036
4 C 0.932919 2.786513 0.707601 0.000054 0.000074 0.000039
5 C 2.625293 1.034758 1.748128 -0.001871 -0.000619 -0.001318
6 C 2.153065 -1.515375 1.321673 -0.000019 -0.000028 -0.000125
7 C 0.063741 -2.290975 -0.061720 0.000211 0.000247 0.000210
8 C -1.751798 -0.578850 -1.120120 -0.000283 0.000007 0.000102
9 O -3.662766 -1.336431 -2.363683 -0.000023 0.000158 0.000429
10 S 4.432132 -3.790095 2.473606 0.000038 -0.000081 0.000009
11 H -5.629561 5.565445 -3.272623 0.000011 -0.000100 -0.000128
12 H -6.282248 2.671815 -1.662696 -0.000186 -0.000077 -0.000295
13 H -4.714786 2.590126 -4.591728 0.000142 -0.000029 -0.000152
14 H 1.244506 4.792469 0.981353 0.000035 -0.000045 0.000079
15 H 4.232406 1.647904 2.861393 0.002354 0.000641 0.001458
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 15 xyz: 1(-) wall time: 20574.1 date: Wed Jan 31 04:21:00 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.13229E-07
Largest S eigenvalue : 9.16336E-06
Time after variat. SCF: 20578.2
Time prior to 1st pass: 20578.2
Total DFT energy = -819.791619589526
One electron energy = -2261.778129015353
Coulomb energy = 958.971953179303
Exchange-Corr. energy = -83.774950649631
Nuclear repulsion energy = 566.789506896155
Numeric. integr. density = 81.999931207873
Total iterative time = 108.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000101 -0.000092 -0.000287
2 O -2.578563 4.067328 -1.612819 -0.000114 -0.000102 0.000257
3 C -1.165469 2.065149 -0.672559 -0.000161 0.000223 0.000061
4 C 0.932919 2.786513 0.707601 0.000316 0.000227 0.000211
5 C 2.625293 1.034758 1.748128 0.002428 0.000716 0.001401
6 C 2.153065 -1.515375 1.321673 0.000074 -0.000039 -0.000081
7 C 0.063741 -2.290975 -0.061720 0.000147 0.000272 0.000229
8 C -1.751798 -0.578850 -1.120120 -0.000304 -0.000004 0.000073
9 O -3.662766 -1.336431 -2.363683 -0.000005 0.000168 0.000438
10 S 4.432132 -3.790095 2.473606 0.000051 -0.000109 -0.000028
11 H -5.629561 5.565445 -3.272623 0.000013 -0.000100 -0.000127
12 H -6.282248 2.671815 -1.662696 -0.000182 -0.000075 -0.000298
13 H -4.714786 2.590126 -4.591728 0.000142 -0.000026 -0.000148
14 H 1.244506 4.792469 0.981353 0.000045 -0.000045 0.000040
15 H 4.212406 1.647904 2.861393 -0.002225 -0.000765 -0.001466
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 15 xyz: 2(+) wall time: 20781.0 date: Wed Jan 31 04:24:27 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.10958E-07
Largest S eigenvalue : 9.16020E-06
Time after variat. SCF: 20785.2
Time prior to 1st pass: 20785.3
Total DFT energy = -819.791626834137
One electron energy = -2261.713901845103
Coulomb energy = 958.939511367758
Exchange-Corr. energy = -83.773017416738
Nuclear repulsion energy = 566.755781059947
Numeric. integr. density = 81.999931395085
Total iterative time = 109.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000096 -0.000091 -0.000287
2 O -2.578563 4.067328 -1.612819 -0.000116 -0.000095 0.000251
3 C -1.165469 2.065149 -0.672559 -0.000122 0.000233 0.000058
4 C 0.932919 2.786513 0.707601 0.000357 0.000252 0.000246
5 C 2.625293 1.034758 1.748128 -0.000385 -0.000786 -0.000447
6 C 2.153065 -1.515375 1.321673 -0.000220 -0.000086 -0.000273
7 C 0.063741 -2.290975 -0.061720 0.000190 0.000201 0.000219
8 C -1.751798 -0.578850 -1.120120 -0.000283 -0.000010 0.000094
9 O -3.662766 -1.336431 -2.363683 -0.000020 0.000166 0.000430
10 S 4.432132 -3.790095 2.473606 0.000033 -0.000084 -0.000016
11 H -5.629561 5.565445 -3.272623 0.000013 -0.000100 -0.000127
12 H -6.282248 2.671815 -1.662696 -0.000185 -0.000076 -0.000296
13 H -4.714786 2.590126 -4.591728 0.000143 -0.000028 -0.000151
14 H 1.244506 4.792469 0.981353 0.000032 -0.000037 0.000056
15 H 4.222406 1.657904 2.861393 0.000787 0.000790 0.000530
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 15 xyz: 2(-) wall time: 20976.3 date: Wed Jan 31 04:27:42 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11827E-07
Largest S eigenvalue : 9.16560E-06
Time after variat. SCF: 20980.4
Time prior to 1st pass: 20980.5
Total DFT energy = -819.791625560475
One electron energy = -2261.760826767968
Coulomb energy = 958.962693705972
Exchange-Corr. energy = -83.774061763797
Nuclear repulsion energy = 566.780569265319
Numeric. integr. density = 81.999931394890
Total iterative time = 109.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000096 -0.000087 -0.000288
2 O -2.578563 4.067328 -1.612819 -0.000138 -0.000103 0.000239
3 C -1.165469 2.065149 -0.672559 -0.000156 0.000276 0.000040
4 C 0.932919 2.786513 0.707601 0.000011 0.000049 0.000003
5 C 2.625293 1.034758 1.748128 0.000900 0.000852 0.000486
6 C 2.153065 -1.515375 1.321673 0.000279 0.000019 0.000069
7 C 0.063741 -2.290975 -0.061720 0.000169 0.000318 0.000219
8 C -1.751798 -0.578850 -1.120120 -0.000305 0.000012 0.000080
9 O -3.662766 -1.336431 -2.363683 -0.000009 0.000159 0.000437
10 S 4.432132 -3.790095 2.473606 0.000055 -0.000105 -0.000003
11 H -5.629561 5.565445 -3.272623 0.000011 -0.000100 -0.000128
12 H -6.282248 2.671815 -1.662696 -0.000185 -0.000075 -0.000297
13 H -4.714786 2.590126 -4.591728 0.000142 -0.000027 -0.000150
14 H 1.244506 4.792469 0.981353 0.000049 -0.000052 0.000064
15 H 4.222406 1.637904 2.861393 -0.000620 -0.000885 -0.000495
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 15 xyz: 3(+) wall time: 21183.5 date: Wed Jan 31 04:31:09 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11591E-07
Largest S eigenvalue : 9.16333E-06
Time after variat. SCF: 21187.5
Time prior to 1st pass: 21187.6
Total DFT energy = -819.791624204564
One electron energy = -2261.708284315628
Coulomb energy = 958.936111068696
Exchange-Corr. energy = -83.772542361172
Nuclear repulsion energy = 566.753091403539
Numeric. integr. density = 81.999931474180
Total iterative time = 114.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000095 -0.000086 -0.000285
2 O -2.578563 4.067328 -1.612819 -0.000139 -0.000096 0.000244
3 C -1.165469 2.065149 -0.672559 -0.000156 0.000268 0.000080
4 C 0.932919 2.786513 0.707601 0.000117 0.000102 0.000074
5 C 2.625293 1.034758 1.748128 -0.001101 -0.000439 -0.001135
6 C 2.153065 -1.515375 1.321673 0.000003 -0.000024 -0.000133
7 C 0.063741 -2.290975 -0.061720 0.000173 0.000248 0.000254
8 C -1.751798 -0.578850 -1.120120 -0.000274 0.000010 0.000089
9 O -3.662766 -1.336431 -2.363683 -0.000023 0.000157 0.000426
10 S 4.432132 -3.790095 2.473606 0.000059 -0.000105 -0.000026
11 H -5.629561 5.565445 -3.272623 0.000011 -0.000100 -0.000128
12 H -6.282248 2.671815 -1.662696 -0.000186 -0.000077 -0.000296
13 H -4.714786 2.590126 -4.591728 0.000142 -0.000029 -0.000152
14 H 1.244506 4.792469 0.981353 0.000060 -0.000045 0.000038
15 H 4.222406 1.647904 2.871393 0.001534 0.000457 0.001221
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 15 xyz: 3(-) wall time: 21397.1 date: Wed Jan 31 04:34:43 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11291E-07
Largest S eigenvalue : 9.16281E-06
Time after variat. SCF: 21401.3
Time prior to 1st pass: 21401.3
Total DFT energy = -819.791624490295
One electron energy = -2261.766470392534
Coulomb energy = 958.966119070375
Exchange-Corr. energy = -83.774541397455
Nuclear repulsion energy = 566.783268229319
Numeric. integr. density = 81.999931309774
Total iterative time = 111.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000097 -0.000092 -0.000290
2 O -2.578563 4.067328 -1.612819 -0.000115 -0.000101 0.000246
3 C -1.165469 2.065149 -0.672559 -0.000124 0.000241 0.000016
4 C 0.932919 2.786513 0.707601 0.000253 0.000198 0.000175
5 C 2.625293 1.034758 1.748128 0.001639 0.000522 0.001175
6 C 2.153065 -1.515375 1.321673 0.000054 -0.000042 -0.000073
7 C 0.063741 -2.290975 -0.061720 0.000186 0.000271 0.000185
8 C -1.751798 -0.578850 -1.120120 -0.000313 -0.000007 0.000086
9 O -3.662766 -1.336431 -2.363683 -0.000005 0.000168 0.000442
10 S 4.432132 -3.790095 2.473606 0.000028 -0.000084 0.000007
11 H -5.629561 5.565445 -3.272623 0.000013 -0.000101 -0.000127
12 H -6.282248 2.671815 -1.662696 -0.000183 -0.000074 -0.000297
13 H -4.714786 2.590126 -4.591728 0.000142 -0.000026 -0.000148
14 H 1.244506 4.792469 0.981353 0.000021 -0.000045 0.000081
15 H 4.222406 1.647904 2.851393 -0.001390 -0.000567 -0.001185
16 H -0.259291 -4.274437 -0.439925 0.000000 0.000000 0.000000
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 16 xyz: 1(+) wall time: 21608.7 date: Wed Jan 31 04:38:15 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.10978E-07
Largest S eigenvalue : 9.15702E-06
Time after variat. SCF: 21612.8
Time prior to 1st pass: 21612.9
Total DFT energy = -819.791628496090
One electron energy = -2261.747328204687
Coulomb energy = 958.956196601022
Exchange-Corr. energy = -83.773976458779
Nuclear repulsion energy = 566.773479566354
Numeric. integr. density = 81.999931216245
Total iterative time = 81.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000093 -0.000088 -0.000286
2 O -2.578563 4.067328 -1.612819 -0.000132 -0.000080 0.000251
3 C -1.165469 2.065149 -0.672559 -0.000150 0.000265 0.000008
4 C 0.932919 2.786513 0.707601 0.000182 0.000155 0.000130
5 C 2.625293 1.034758 1.748128 0.000230 0.000029 -0.000029
6 C 2.153065 -1.515375 1.321673 0.000004 -0.000270 -0.000133
7 C 0.063741 -2.290975 -0.061720 -0.000345 -0.000112 0.000027
8 C -1.751798 -0.578850 -1.120120 -0.000216 0.000203 0.000119
9 O -3.662766 -1.336431 -2.363683 -0.000017 0.000141 0.000457
10 S 4.432132 -3.790095 2.473606 0.000049 -0.000101 0.000008
11 H -5.629561 5.565445 -3.272623 0.000012 -0.000101 -0.000128
12 H -6.282248 2.671815 -1.662696 -0.000185 -0.000077 -0.000296
13 H -4.714786 2.590126 -4.591728 0.000143 -0.000029 -0.000152
14 H 1.244506 4.792469 0.981353 0.000040 -0.000045 0.000060
15 H 4.222406 1.647904 2.861393 0.000085 -0.000064 0.000008
16 H -0.249291 -4.274437 -0.439925 0.000419 0.000394 0.000257
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 16 xyz: 1(-) wall time: 21783.3 date: Wed Jan 31 04:41:09 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11819E-07
Largest S eigenvalue : 9.16933E-06
Time after variat. SCF: 21787.6
Time prior to 1st pass: 21787.6
Total DFT energy = -819.791626832020
One electron energy = -2261.727616717395
Coulomb energy = 958.946272739567
Exchange-Corr. energy = -83.773127723524
Nuclear repulsion energy = 566.762844869332
Numeric. integr. density = 81.999931577125
Total iterative time = 83.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000099 -0.000090 -0.000289
2 O -2.578563 4.067328 -1.612819 -0.000122 -0.000118 0.000239
3 C -1.165469 2.065149 -0.672559 -0.000127 0.000245 0.000090
4 C 0.932919 2.786513 0.707601 0.000186 0.000146 0.000118
5 C 2.625293 1.034758 1.748128 0.000286 0.000046 0.000068
6 C 2.153065 -1.515375 1.321673 0.000053 0.000202 -0.000073
7 C 0.063741 -2.290975 -0.061720 0.000708 0.000642 0.000413
8 C -1.751798 -0.578850 -1.120120 -0.000373 -0.000201 0.000056
9 O -3.662766 -1.336431 -2.363683 -0.000010 0.000185 0.000411
10 S 4.432132 -3.790095 2.473606 0.000039 -0.000089 -0.000028
11 H -5.629561 5.565445 -3.272623 0.000012 -0.000100 -0.000127
12 H -6.282248 2.671815 -1.662696 -0.000184 -0.000075 -0.000298
13 H -4.714786 2.590126 -4.591728 0.000141 -0.000026 -0.000149
14 H 1.244506 4.792469 0.981353 0.000040 -0.000045 0.000059
15 H 4.222406 1.647904 2.861393 0.000084 -0.000038 0.000028
16 H -0.269291 -4.274437 -0.439925 -0.000608 -0.000470 -0.000223
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 16 xyz: 2(+) wall time: 21959.7 date: Wed Jan 31 04:44:06 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.12112E-07
Largest S eigenvalue : 9.17614E-06
Time after variat. SCF: 21963.9
Time prior to 1st pass: 21964.0
Total DFT energy = -819.791613520918
One electron energy = -2261.792604914629
Coulomb energy = 958.980367362881
Exchange-Corr. energy = -83.775542520449
Nuclear repulsion energy = 566.796166551279
Numeric. integr. density = 81.999931373979
Total iterative time = 138.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000102 -0.000089 -0.000290
2 O -2.578563 4.067328 -1.612819 -0.000127 -0.000115 0.000245
3 C -1.165469 2.065149 -0.672559 -0.000103 0.000242 0.000069
4 C 0.932919 2.786513 0.707601 0.000194 0.000155 0.000131
5 C 2.625293 1.034758 1.748128 0.000241 0.000056 0.000006
6 C 2.153065 -1.515375 1.321673 0.000050 -0.000100 -0.000091
7 C 0.063741 -2.290975 -0.061720 -0.000230 -0.002948 -0.000302
8 C -1.751798 -0.578850 -1.120120 -0.000364 -0.000191 0.000023
9 O -3.662766 -1.336431 -2.363683 -0.000022 0.000201 0.000435
10 S 4.432132 -3.790095 2.473606 0.000046 -0.000079 -0.000004
11 H -5.629561 5.565445 -3.272623 0.000013 -0.000100 -0.000127
12 H -6.282248 2.671815 -1.662696 -0.000185 -0.000076 -0.000297
13 H -4.714786 2.590126 -4.591728 0.000143 -0.000028 -0.000150
14 H 1.244506 4.792469 0.981353 0.000040 -0.000047 0.000059
15 H 4.222406 1.647904 2.861393 0.000080 -0.000055 0.000014
16 H -0.259291 -4.264437 -0.439925 0.000353 0.003388 0.000582
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 16 xyz: 2(-) wall time: 22198.8 date: Wed Jan 31 04:48:05 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.10666E-07
Largest S eigenvalue : 9.14994E-06
Time after variat. SCF: 22203.0
Time prior to 1st pass: 22203.1
Total DFT energy = -819.791613537470
One electron energy = -2261.682461827635
Coulomb energy = 958.922044125730
Exchange-Corr. energy = -83.771564242664
Nuclear repulsion energy = 566.740368407100
Numeric. integr. density = 81.999931389574
Total iterative time = 133.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000090 -0.000089 -0.000284
2 O -2.578563 4.067328 -1.612819 -0.000126 -0.000083 0.000245
3 C -1.165469 2.065149 -0.672559 -0.000176 0.000268 0.000029
4 C 0.932919 2.786513 0.707601 0.000173 0.000147 0.000117
5 C 2.625293 1.034758 1.748128 0.000275 0.000018 0.000033
6 C 2.153065 -1.515375 1.321673 0.000007 0.000034 -0.000114
7 C 0.063741 -2.290975 -0.061720 0.000568 0.003368 0.000717
8 C -1.751798 -0.578850 -1.120120 -0.000222 0.000192 0.000152
9 O -3.662766 -1.336431 -2.363683 -0.000006 0.000125 0.000432
10 S 4.432132 -3.790095 2.473606 0.000042 -0.000111 -0.000015
11 H -5.629561 5.565445 -3.272623 0.000011 -0.000101 -0.000128
12 H -6.282248 2.671815 -1.662696 -0.000186 -0.000075 -0.000297
13 H -4.714786 2.590126 -4.591728 0.000142 -0.000027 -0.000150
14 H 1.244506 4.792469 0.981353 0.000040 -0.000042 0.000060
15 H 4.222406 1.647904 2.861393 0.000089 -0.000046 0.000022
16 H -0.259291 -4.284437 -0.439925 -0.000518 -0.003356 -0.000524
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 16 xyz: 3(+) wall time: 22423.8 date: Wed Jan 31 04:51:50 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11318E-07
Largest S eigenvalue : 9.15270E-06
Time after variat. SCF: 22427.7
Time prior to 1st pass: 22427.8
Total DFT energy = -819.791627955643
One electron energy = -2261.748137459425
Coulomb energy = 958.956758510920
Exchange-Corr. energy = -83.774015739217
Nuclear repulsion energy = 566.773766732079
Numeric. integr. density = 81.999931486471
Total iterative time = 81.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000094 -0.000088 -0.000286
2 O -2.578563 4.067328 -1.612819 -0.000123 -0.000084 0.000233
3 C -1.165469 2.065149 -0.672559 -0.000181 0.000253 0.000076
4 C 0.932919 2.786513 0.707601 0.000195 0.000156 0.000119
5 C 2.625293 1.034758 1.748128 0.000209 0.000023 0.000035
6 C 2.153065 -1.515375 1.321673 0.000016 -0.000185 -0.000131
7 C 0.063741 -2.290975 -0.061720 -0.000002 -0.000242 -0.000218
8 C -1.751798 -0.578850 -1.120120 -0.000295 0.000114 0.000156
9 O -3.662766 -1.336431 -2.363683 0.000015 0.000157 0.000409
10 S 4.432132 -3.790095 2.473606 0.000054 -0.000098 -0.000026
11 H -5.629561 5.565445 -3.272623 0.000012 -0.000100 -0.000128
12 H -6.282248 2.671815 -1.662696 -0.000186 -0.000077 -0.000295
13 H -4.714786 2.590126 -4.591728 0.000143 -0.000028 -0.000152
14 H 1.244506 4.792469 0.981353 0.000040 -0.000043 0.000059
15 H 4.222406 1.647904 2.861393 0.000075 -0.000059 0.000028
16 H -0.259291 -4.274437 -0.429925 0.000148 0.000514 0.000425
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 16 xyz: 3(-) wall time: 22609.0 date: Wed Jan 31 04:54:55 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11498E-07
Largest S eigenvalue : 9.17376E-06
Time after variat. SCF: 22613.1
Time prior to 1st pass: 22613.1
Total DFT energy = -819.791628359208
One electron energy = -2261.726766725267
Coulomb energy = 958.945695508706
Exchange-Corr. energy = -83.773089320512
Nuclear repulsion energy = 566.762532177866
Numeric. integr. density = 81.999931298038
Total iterative time = 80.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000097 -0.000090 -0.000288
2 O -2.578563 4.067328 -1.612819 -0.000131 -0.000114 0.000257
3 C -1.165469 2.065149 -0.672559 -0.000097 0.000257 0.000022
4 C 0.932919 2.786513 0.707601 0.000174 0.000146 0.000130
5 C 2.625293 1.034758 1.748128 0.000306 0.000052 0.000004
6 C 2.153065 -1.515375 1.321673 0.000040 0.000118 -0.000073
7 C 0.063741 -2.290975 -0.061720 0.000362 0.000772 0.000663
8 C -1.751798 -0.578850 -1.120120 -0.000292 -0.000112 0.000019
9 O -3.662766 -1.336431 -2.363683 -0.000044 0.000169 0.000458
10 S 4.432132 -3.790095 2.473606 0.000034 -0.000092 0.000006
11 H -5.629561 5.565445 -3.272623 0.000012 -0.000101 -0.000127
12 H -6.282248 2.671815 -1.662696 -0.000183 -0.000074 -0.000299
13 H -4.714786 2.590126 -4.591728 0.000142 -0.000027 -0.000148
14 H 1.244506 4.792469 0.981353 0.000040 -0.000048 0.000060
15 H 4.222406 1.647904 2.861393 0.000094 -0.000043 0.000007
16 H -0.259291 -4.274437 -0.449925 -0.000333 -0.000590 -0.000397
17 H 2.821548 -5.319763 3.709877 0.000000 0.000000 0.000000
atom: 17 xyz: 1(+) wall time: 22784.2 date: Wed Jan 31 04:57:50 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11497E-07
Largest S eigenvalue : 9.16560E-06
Time after variat. SCF: 22788.5
Time prior to 1st pass: 22788.5
Total DFT energy = -819.791624663667
One electron energy = -2261.760454099488
Coulomb energy = 958.963095878097
Exchange-Corr. energy = -83.774504461089
Nuclear repulsion energy = 566.780238018814
Numeric. integr. density = 81.999930260937
Total iterative time = 109.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000095 -0.000089 -0.000286
2 O -2.578563 4.067328 -1.612819 -0.000126 -0.000103 0.000247
3 C -1.165469 2.065149 -0.672559 -0.000134 0.000270 0.000050
4 C 0.932919 2.786513 0.707601 0.000172 0.000160 0.000122
5 C 2.625293 1.034758 1.748128 0.000245 0.000043 0.000001
6 C 2.153065 -1.515375 1.321673 0.000138 0.000076 -0.000185
7 C 0.063741 -2.290975 -0.061720 0.000184 0.000260 0.000221
8 C -1.751798 -0.578850 -1.120120 -0.000298 -0.000005 0.000086
9 O -3.662766 -1.336431 -2.363683 -0.000010 0.000167 0.000437
10 S 4.432132 -3.790095 2.473606 -0.001250 -0.001076 0.000819
11 H -5.629561 5.565445 -3.272623 0.000012 -0.000101 -0.000128
12 H -6.282248 2.671815 -1.662696 -0.000185 -0.000075 -0.000298
13 H -4.714786 2.590126 -4.591728 0.000142 -0.000027 -0.000150
14 H 1.244506 4.792469 0.981353 0.000038 -0.000044 0.000060
15 H 4.222406 1.647904 2.861393 0.000087 -0.000049 0.000020
16 H -0.259291 -4.274437 -0.439925 -0.000092 -0.000038 0.000016
17 H 2.831548 -5.319763 3.709877 0.001172 0.000631 -0.001033
atom: 17 xyz: 1(-) wall time: 22991.4 date: Wed Jan 31 05:01:17 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11282E-07
Largest S eigenvalue : 9.16053E-06
Time after variat. SCF: 22995.6
Time prior to 1st pass: 22995.6
Total DFT energy = -819.791624179651
One electron energy = -2261.714297023970
Coulomb energy = 958.939087587124
Exchange-Corr. energy = -83.772572437313
Nuclear repulsion energy = 566.756157694508
Numeric. integr. density = 81.999932507290
Total iterative time = 107.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000097 -0.000089 -0.000288
2 O -2.578563 4.067328 -1.612819 -0.000126 -0.000096 0.000244
3 C -1.165469 2.065149 -0.672559 -0.000146 0.000239 0.000046
4 C 0.932919 2.786513 0.707601 0.000193 0.000143 0.000124
5 C 2.625293 1.034758 1.748128 0.000274 0.000033 0.000039
6 C 2.153065 -1.515375 1.321673 -0.000082 -0.000148 -0.000022
7 C 0.063741 -2.290975 -0.061720 0.000174 0.000259 0.000217
8 C -1.751798 -0.578850 -1.120120 -0.000292 0.000006 0.000087
9 O -3.662766 -1.336431 -2.363683 -0.000015 0.000160 0.000432
10 S 4.432132 -3.790095 2.473606 0.001330 0.000868 -0.000822
11 H -5.629561 5.565445 -3.272623 0.000012 -0.000100 -0.000128
12 H -6.282248 2.671815 -1.662696 -0.000184 -0.000076 -0.000297
13 H -4.714786 2.590126 -4.591728 0.000143 -0.000027 -0.000149
14 H 1.244506 4.792469 0.981353 0.000043 -0.000044 0.000060
15 H 4.222406 1.647904 2.861393 0.000085 -0.000051 0.000018
16 H -0.259291 -4.274437 -0.439925 -0.000092 -0.000029 0.000019
17 H 2.811548 -5.319763 3.709877 -0.001216 -0.001048 0.000421
atom: 17 xyz: 2(+) wall time: 23200.0 date: Wed Jan 31 05:04:46 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11164E-07
Largest S eigenvalue : 9.16093E-06
Time after variat. SCF: 23204.2
Time prior to 1st pass: 23204.3
Total DFT energy = -819.791627362327
One electron energy = -2261.783331974638
Coulomb energy = 958.975245868716
Exchange-Corr. energy = -83.774603135352
Nuclear repulsion energy = 566.791061878948
Numeric. integr. density = 81.999930021512
Total iterative time = 109.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000099 -0.000088 -0.000288
2 O -2.578563 4.067328 -1.612819 -0.000122 -0.000102 0.000251
3 C -1.165469 2.065149 -0.672559 -0.000146 0.000266 0.000045
4 C 0.932919 2.786513 0.707601 0.000201 0.000147 0.000112
5 C 2.625293 1.034758 1.748128 0.000277 0.000032 0.000051
6 C 2.153065 -1.515375 1.321673 -0.000053 -0.000186 -0.000033
7 C 0.063741 -2.290975 -0.061720 0.000164 0.000270 0.000205
8 C -1.751798 -0.578850 -1.120120 -0.000282 -0.000016 0.000087
9 O -3.662766 -1.336431 -2.363683 -0.000018 0.000165 0.000432
10 S 4.432132 -3.790095 2.473606 -0.000744 -0.000965 0.000682
11 H -5.629561 5.565445 -3.272623 0.000012 -0.000100 -0.000128
12 H -6.282248 2.671815 -1.662696 -0.000186 -0.000077 -0.000296
13 H -4.714786 2.590126 -4.591728 0.000143 -0.000029 -0.000152
14 H 1.244506 4.792469 0.981353 0.000043 -0.000047 0.000059
15 H 4.222406 1.647904 2.861393 0.000079 -0.000049 0.000027
16 H -0.259291 -4.274437 -0.439925 -0.000093 -0.000029 0.000022
17 H 2.821548 -5.309763 3.709877 0.000823 0.000808 -0.001078
atom: 17 xyz: 2(-) wall time: 23406.6 date: Wed Jan 31 05:08:13 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11614E-07
Largest S eigenvalue : 9.16518E-06
Time after variat. SCF: 23410.7
Time prior to 1st pass: 23410.8
Total DFT energy = -819.791623178708
One electron energy = -2261.691390468079
Coulomb energy = 958.926898873919
Exchange-Corr. energy = -83.772476423709
Nuclear repulsion energy = 566.745344839161
Numeric. integr. density = 81.999932758325
Total iterative time = 108.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000093 -0.000090 -0.000286
2 O -2.578563 4.067328 -1.612819 -0.000132 -0.000096 0.000239
3 C -1.165469 2.065149 -0.672559 -0.000133 0.000244 0.000053
4 C 0.932919 2.786513 0.707601 0.000167 0.000155 0.000136
5 C 2.625293 1.034758 1.748128 0.000239 0.000042 -0.000013
6 C 2.153065 -1.515375 1.321673 0.000110 0.000119 -0.000171
7 C 0.063741 -2.290975 -0.061720 0.000196 0.000249 0.000234
8 C -1.751798 -0.578850 -1.120120 -0.000306 0.000019 0.000088
9 O -3.662766 -1.336431 -2.363683 -0.000010 0.000161 0.000436
10 S 4.432132 -3.790095 2.473606 0.000817 0.000772 -0.000690
11 H -5.629561 5.565445 -3.272623 0.000012 -0.000100 -0.000128
12 H -6.282248 2.671815 -1.662696 -0.000184 -0.000075 -0.000298
13 H -4.714786 2.590126 -4.591728 0.000141 -0.000026 -0.000149
14 H 1.244506 4.792469 0.981353 0.000038 -0.000043 0.000060
15 H 4.222406 1.647904 2.861393 0.000090 -0.000053 0.000009
16 H -0.259291 -4.274437 -0.439925 -0.000091 -0.000039 0.000013
17 H 2.821548 -5.329763 3.709877 -0.000861 -0.001237 0.000467
atom: 17 xyz: 3(+) wall time: 23620.8 date: Wed Jan 31 05:11:47 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11209E-07
Largest S eigenvalue : 9.15750E-06
Time after variat. SCF: 23624.9
Time prior to 1st pass: 23625.0
Total DFT energy = -819.791630315427
One electron energy = -2261.702256324991
Coulomb energy = 958.932867487657
Exchange-Corr. energy = -83.772706756374
Nuclear repulsion energy = 566.750465278281
Numeric. integr. density = 81.999932613915
Total iterative time = 108.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000091 -0.000089 -0.000284
2 O -2.578563 4.067328 -1.612819 -0.000137 -0.000091 0.000237
3 C -1.165469 2.065149 -0.672559 -0.000129 0.000250 0.000055
4 C 0.932919 2.786513 0.707601 0.000165 0.000148 0.000117
5 C 2.625293 1.034758 1.748128 0.000261 0.000020 0.000014
6 C 2.153065 -1.515375 1.321673 0.000044 0.000031 -0.000143
7 C 0.063741 -2.290975 -0.061720 0.000192 0.000257 0.000232
8 C -1.751798 -0.578850 -1.120120 -0.000302 0.000015 0.000087
9 O -3.662766 -1.336431 -2.363683 -0.000007 0.000160 0.000438
10 S 4.432132 -3.790095 2.473606 0.000755 0.000619 -0.000584
11 H -5.629561 5.565445 -3.272623 0.000011 -0.000100 -0.000128
12 H -6.282248 2.671815 -1.662696 -0.000185 -0.000075 -0.000298
13 H -4.714786 2.590126 -4.591728 0.000141 -0.000027 -0.000149
14 H 1.244506 4.792469 0.981353 0.000039 -0.000045 0.000061
15 H 4.222406 1.647904 2.861393 0.000090 -0.000046 0.000020
16 H -0.259291 -4.274437 -0.439925 -0.000095 -0.000039 0.000010
17 H 2.821548 -5.319763 3.719877 -0.000752 -0.000987 0.000314
atom: 17 xyz: 3(-) wall time: 23827.5 date: Wed Jan 31 05:15:13 2024
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11571E-07
Largest S eigenvalue : 9.16862E-06
Time after variat. SCF: 23831.6
Time prior to 1st pass: 23831.7
Total DFT energy = -819.791624370365
One electron energy = -2261.772367876734
Coulomb energy = 958.969218749360
Exchange-Corr. energy = -83.774365829808
Nuclear repulsion energy = 566.785890586817
Numeric. integr. density = 81.999930174447
Total iterative time = 109.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -4.931448 3.667304 -2.854862 -0.000101 -0.000089 -0.000290
2 O -2.578563 4.067328 -1.612819 -0.000116 -0.000107 0.000253
3 C -1.165469 2.065149 -0.672559 -0.000149 0.000258 0.000043
4 C 0.932919 2.786513 0.707601 0.000203 0.000153 0.000131
5 C 2.625293 1.034758 1.748128 0.000255 0.000053 0.000025
6 C 2.153065 -1.515375 1.321673 0.000011 -0.000098 -0.000064
7 C 0.063741 -2.290975 -0.061720 0.000169 0.000263 0.000207
8 C -1.751798 -0.578850 -1.120120 -0.000285 -0.000012 0.000089
9 O -3.662766 -1.336431 -2.363683 -0.000020 0.000165 0.000430
10 S 4.432132 -3.790095 2.473606 -0.000674 -0.000815 0.000561
11 H -5.629561 5.565445 -3.272623 0.000012 -0.000100 -0.000127
12 H -6.282248 2.671815 -1.662696 -0.000185 -0.000076 -0.000296
13 H -4.714786 2.590126 -4.591728 0.000143 -0.000028 -0.000151
14 H 1.244506 4.792469 0.981353 0.000041 -0.000045 0.000058
15 H 4.222406 1.647904 2.861393 0.000079 -0.000055 0.000016
16 H -0.259291 -4.274437 -0.439925 -0.000089 -0.000028 0.000024
17 H 2.821548 -5.319763 3.699877 0.000707 0.000560 -0.000908
finite difference hessian delta = 1.00000000000000002E-002
1 2 3 4 5 6 7 8
1 0.4627 -0.0097 -0.0547 -0.1694 -0.0130 -0.0625 -0.0283 0.0073
2 -0.0097 0.5897 -0.0053 -0.0378 -0.0959 -0.0174 0.0265 0.0080
3 -0.0547 -0.0053 0.5428 -0.0613 -0.0037 -0.0842 -0.0138 0.0026
4 -0.1694 -0.0378 -0.0613 0.3870 -0.0551 0.1948 -0.1163 0.0656
5 -0.0130 -0.0959 -0.0037 -0.0551 0.2947 -0.0491 0.0342 -0.1879
6 -0.0625 -0.0174 -0.0842 0.1948 -0.0491 0.1615 -0.0558 0.0472
7 -0.0283 0.0265 -0.0138 -0.1163 0.0342 -0.0558 0.5210 0.0305
8 0.0073 0.0080 0.0026 0.0656 -0.1879 0.0472 0.0305 0.5571
9 -0.0124 0.0133 -0.0157 -0.0575 0.0289 -0.0630 0.2566 0.0231
10 0.0015 0.0015 0.0001 -0.0339 0.0060 -0.0262 -0.2392 -0.0301
11 0.0014 -0.0045 0.0017 0.0373 0.0092 0.0236 -0.0846 -0.1470
12 0.0014 0.0014 0.0010 -0.0288 0.0079 -0.0113 -0.1173 -0.0209
13 0.0004 -0.0002 -0.0013 0.0012 -0.0023 -0.0012 -0.0386 -0.0037
14 -0.0032 0.0001 -0.0021 0.0005 -0.0095 0.0010 0.0303 0.0536
15 -0.0010 0.0002 0.0010 -0.0021 -0.0015 0.0025 -0.0279 -0.0012
16 0.0034 0.0008 0.0021 -0.0079 0.0092 -0.0053 -0.0078 -0.0200
17 0.0020 0.0006 0.0012 -0.0027 0.0056 -0.0019 -0.0218 -0.0327
18 0.0021 0.0005 0.0011 -0.0041 0.0058 -0.0037 -0.0074 -0.0157
19 -0.0053 -0.0012 -0.0028 0.0091 -0.0128 0.0025 0.0201 0.0357
20 0.0003 0.0010 0.0004 -0.0049 -0.0025 -0.0041 0.0216 -0.0275
21 -0.0034 -0.0007 -0.0025 0.0017 -0.0085 0.0077 0.0133 0.0204
22 0.0146 0.0056 0.0075 -0.0123 0.0444 -0.0127 -0.0937 -0.0285
23 -0.0002 -0.0015 -0.0004 0.0046 -0.0347 0.0025 0.0070 -0.1851
24 0.0083 0.0032 0.0059 -0.0109 0.0289 -0.0020 -0.0136 -0.0191
25 -0.0115 0.0007 -0.0042 0.0138 -0.0100 0.0123 -0.0268 -0.0277
26 0.0054 -0.0034 0.0036 -0.0012 0.0099 -0.0001 -0.0475 -0.0254
27 -0.0042 0.0005 -0.0067 0.0108 -0.0065 0.0039 -0.0305 -0.0194
28 -0.0003 -0.0002 -0.0002 0.0006 -0.0002 0.0006 -0.0010 0.0004
29 0.0002 -0.0001 -0.0001 0.0001 0.0005 -0.0002 -0.0005 -0.0022
30 -0.0005 0.0001 -0.0003 0.0010 -0.0003 0.0002 -0.0003 0.0019
31 -0.0678 0.0634 -0.0076 -0.0278 0.0328 -0.0175 -0.0012 -0.0051
32 0.0727 -0.2659 0.0439 0.0019 0.0077 0.0012 -0.0016 0.0037
33 -0.0082 0.0387 -0.0609 -0.0159 0.0176 -0.0078 -0.0009 -0.0028
34 -0.1468 -0.0737 0.0963 -0.0362 -0.0162 0.0046 0.0035 -0.0049
35 -0.0811 -0.1089 0.0778 -0.0055 0.0011 -0.0016 0.0006 -0.0003
36 0.0998 0.0774 -0.1496 -0.0159 -0.0102 0.0143 0.0014 -0.0011
37 -0.0561 0.0232 0.0379 -0.0079 -0.0189 -0.0354 0.0038 -0.0042
38 0.0191 -0.1193 -0.1193 -0.0044 0.0012 -0.0033 -0.0001 -0.0005
39 0.0342 -0.1122 -0.2325 -0.0151 -0.0079 -0.0145 0.0026 -0.0035
40 -0.0006 0.0001 0.0003 0.0001 -0.0001 0.0025 0.0010 -0.0268
41 -0.0000 -0.0002 0.0000 0.0005 0.0011 0.0006 -0.0004 -0.0130
42 0.0004 -0.0001 -0.0007 0.0025 -0.0001 -0.0022 -0.0031 -0.0172
43 0.0005 0.0004 0.0000 -0.0013 0.0003 -0.0012 0.0021 0.0032
44 0.0000 -0.0002 0.0000 0.0011 0.0004 0.0006 0.0017 -0.0021
45 0.0001 0.0003 0.0003 -0.0012 0.0003 -0.0001 -0.0016 0.0013
46 0.0003 0.0001 0.0001 -0.0005 0.0019 0.0006 -0.0012 0.0010
47 -0.0006 0.0000 -0.0003 -0.0000 -0.0016 -0.0000 0.0036 -0.0013
48 0.0002 0.0001 0.0001 0.0004 0.0015 -0.0012 -0.0042 -0.0002
49 0.0001 0.0000 0.0001 -0.0000 -0.0004 0.0002 0.0006 0.0016
50 -0.0003 0.0001 -0.0001 0.0005 -0.0003 0.0006 -0.0006 0.0011
51 0.0005 -0.0000 0.0003 -0.0010 0.0008 -0.0008 0.0010 -0.0004
9 10 11 12 13 14 15 16
1 -0.0124 0.0015 0.0014 0.0014 0.0004 -0.0032 -0.0010 0.0034
2 0.0133 0.0015 -0.0045 0.0014 -0.0002 0.0001 0.0002 0.0008
3 -0.0157 0.0001 0.0017 0.0010 -0.0013 -0.0021 0.0010 0.0021
4 -0.0575 -0.0339 0.0373 -0.0288 0.0012 0.0005 -0.0021 -0.0079
5 0.0289 0.0060 0.0092 0.0079 -0.0023 -0.0095 -0.0015 0.0092
6 -0.0630 -0.0262 0.0236 -0.0113 -0.0012 0.0010 0.0025 -0.0053
7 0.2566 -0.2392 -0.0846 -0.1173 -0.0386 0.0303 -0.0279 -0.0078
8 0.0231 -0.0301 -0.1470 -0.0209 -0.0037 0.0536 -0.0012 -0.0200
9 0.2905 -0.1181 -0.0567 -0.1348 -0.0294 0.0200 -0.0121 -0.0047
10 -0.1181 0.5109 -0.0088 0.2578 -0.1784 0.0628 -0.0804 0.0188
11 -0.0567 -0.0088 0.7055 0.0143 0.1067 -0.2001 0.0632 0.0071
12 -0.1348 0.2578 0.0143 0.2870 -0.0778 0.0358 -0.1027 0.0074
13 -0.0294 -0.1784 0.1067 -0.0778 0.5243 0.0196 0.2849 -0.0928
14 0.0200 0.0628 -0.2001 0.0358 0.0196 0.6374 0.0366 -0.0268
15 -0.0121 -0.0804 0.0632 -0.1027 0.2849 0.0366 0.2941 -0.0276
16 -0.0047 0.0188 0.0071 0.0074 -0.0928 -0.0268 -0.0276 0.4245
17 -0.0147 0.0425 -0.0527 0.0232 -0.0634 -0.3062 -0.0520 0.0633
18 -0.0049 0.0078 0.0027 0.0150 -0.0269 -0.0285 -0.0757 0.1931
19 0.0133 -0.0233 0.0145 -0.0147 -0.0023 -0.0554 -0.0111 -0.2280
20 0.0136 -0.0066 -0.0043 -0.0041 -0.0253 -0.0155 -0.0188 -0.0770
21 0.0096 -0.0134 0.0094 -0.0087 -0.0110 -0.0352 0.0032 -0.1162
22 -0.0127 0.0006 -0.0308 -0.0020 0.0052 0.0127 0.0053 -0.0328
23 0.0037 -0.0527 0.0110 -0.0346 0.0134 -0.0530 0.0074 0.0354
24 -0.0797 -0.0040 -0.0197 -0.0010 0.0057 0.0052 0.0016 -0.0212
25 -0.0313 0.0087 0.0018 0.0032 -0.0091 -0.0014 -0.0048 0.0073
26 -0.0320 0.0109 -0.0091 0.0068 -0.0043 0.0115 -0.0024 -0.0043
27 -0.0034 0.0038 0.0008 0.0062 -0.0057 0.0000 -0.0041 0.0014
28 0.0000 0.0047 0.0004 -0.0018 -0.0027 0.0060 -0.0002 -0.0872
29 -0.0003 -0.0039 -0.0046 0.0006 0.0244 -0.0216 0.0133 0.0406
30 -0.0004 0.0007 0.0016 0.0038 -0.0023 0.0041 0.0006 -0.0240
31 0.0001 0.0001 0.0019 0.0001 0.0000 -0.0006 -0.0001 -0.0008
32 -0.0011 -0.0005 -0.0007 -0.0005 -0.0005 -0.0000 -0.0002 -0.0001
33 0.0004 0.0001 0.0011 0.0001 0.0000 -0.0003 -0.0001 -0.0004
34 0.0031 -0.0023 0.0006 -0.0014 0.0015 0.0007 0.0003 -0.0009
35 -0.0003 0.0004 -0.0001 0.0003 -0.0002 -0.0002 -0.0001 0.0002
36 0.0016 0.0003 -0.0004 -0.0002 -0.0006 -0.0005 -0.0005 -0.0001
37 0.0009 -0.0018 0.0004 -0.0009 0.0001 0.0002 0.0004 -0.0009
38 0.0005 0.0007 -0.0003 0.0002 -0.0005 -0.0004 -0.0002 0.0004
39 0.0008 -0.0023 0.0007 -0.0014 0.0013 0.0008 0.0009 -0.0005
40 -0.0043 -0.0572 -0.0399 -0.0178 0.0072 0.0195 0.0043 -0.0011
41 -0.0012 -0.0445 -0.3100 -0.0386 -0.0038 -0.0179 -0.0035 0.0001
42 0.0036 -0.0188 -0.0356 -0.0452 0.0039 0.0114 0.0045 -0.0036
43 -0.0013 -0.0131 -0.0077 -0.0086 -0.2150 -0.0668 -0.1360 -0.0047
44 0.0009 0.0173 0.0101 0.0121 -0.0642 -0.0819 -0.0467 -0.0250
45 0.0032 -0.0068 -0.0048 -0.0051 -0.1370 -0.0481 -0.1155 -0.0025
46 -0.0041 -0.0002 0.0005 0.0006 -0.0028 -0.0008 -0.0048 -0.0024
47 0.0020 0.0011 0.0004 0.0007 -0.0017 0.0019 -0.0014 0.0021
48 0.0027 0.0011 0.0005 -0.0005 -0.0049 -0.0014 0.0016 -0.0012
49 0.0002 -0.0010 0.0008 -0.0001 -0.0014 0.0005 -0.0019 0.0110
50 -0.0004 0.0017 -0.0004 -0.0012 0.0019 -0.0005 0.0032 -0.0081
51 0.0006 -0.0019 -0.0003 -0.0007 0.0003 -0.0017 -0.0006 0.0017
17 18 19 20 21 22 23 24
1 0.0020 0.0021 -0.0053 0.0003 -0.0034 0.0146 -0.0002 0.0083
2 0.0006 0.0005 -0.0012 0.0010 -0.0007 0.0056 -0.0015 0.0032
3 0.0012 0.0011 -0.0028 0.0004 -0.0025 0.0075 -0.0004 0.0059
4 -0.0027 -0.0041 0.0091 -0.0049 0.0017 -0.0123 0.0046 -0.0109
5 0.0056 0.0058 -0.0128 -0.0025 -0.0085 0.0444 -0.0347 0.0289
6 -0.0019 -0.0037 0.0025 -0.0041 0.0077 -0.0127 0.0025 -0.0020
7 -0.0218 -0.0074 0.0201 0.0216 0.0133 -0.0937 0.0070 -0.0136
8 -0.0327 -0.0157 0.0357 -0.0275 0.0204 -0.0285 -0.1851 -0.0191
9 -0.0147 -0.0049 0.0133 0.0136 0.0096 -0.0127 0.0037 -0.0797
10 0.0425 0.0078 -0.0233 -0.0066 -0.0134 0.0006 -0.0527 -0.0040
11 -0.0527 0.0027 0.0145 -0.0043 0.0094 -0.0308 0.0110 -0.0197
12 0.0232 0.0150 -0.0147 -0.0041 -0.0087 -0.0020 -0.0346 -0.0010
13 -0.0634 -0.0269 -0.0023 -0.0253 -0.0110 0.0052 0.0134 0.0057
14 -0.3062 -0.0285 -0.0554 -0.0155 -0.0352 0.0127 -0.0530 0.0052
15 -0.0520 -0.0757 -0.0111 -0.0188 0.0032 0.0053 0.0074 0.0016
16 0.0633 0.1931 -0.2280 -0.0770 -0.1162 -0.0328 0.0354 -0.0212
17 0.5687 0.0567 -0.0380 -0.1302 -0.0314 0.0018 0.0525 0.0040
18 0.0567 0.2415 -0.1143 -0.0549 -0.1272 -0.0210 0.0257 -0.0132
19 -0.0380 -0.1143 0.4894 0.0339 0.2468 -0.1370 0.0348 -0.0429
20 -0.1302 -0.0549 0.0339 0.6695 0.0661 0.0676 -0.1902 0.0364
21 -0.0314 -0.1272 0.2468 0.0661 0.2640 -0.0391 0.0137 -0.0900
22 0.0018 -0.0210 -0.1370 0.0676 -0.0391 0.5660 0.0321 0.2463
23 0.0525 0.0257 0.0348 -0.1902 0.0137 0.0321 0.5366 0.0325
24 0.0040 -0.0132 -0.0429 0.0364 -0.0900 0.2463 0.0325 0.3367
25 0.0043 0.0018 -0.0524 0.0046 -0.0460 -0.3106 -0.0893 -0.1604
26 -0.0105 -0.0036 0.0216 0.0243 0.0135 -0.0940 -0.1223 -0.0617
27 0.0017 0.0064 -0.0441 0.0028 -0.0101 -0.1608 -0.0583 -0.1680
28 0.0221 -0.0149 -0.0230 0.0260 -0.0142 0.0018 -0.0073 -0.0010
29 -0.0691 0.0167 0.0066 -0.0043 0.0043 -0.0012 0.0061 -0.0007
30 0.0184 -0.0329 -0.0165 0.0159 -0.0063 -0.0004 -0.0070 0.0046
31 -0.0005 -0.0005 0.0012 -0.0000 0.0008 -0.0032 -0.0012 -0.0020
32 0.0010 -0.0001 0.0006 0.0001 0.0004 -0.0005 -0.0004 -0.0003
33 -0.0003 -0.0003 0.0010 -0.0001 0.0003 -0.0018 -0.0008 -0.0014
34 -0.0014 -0.0006 0.0002 -0.0000 0.0004 -0.0052 -0.0004 -0.0033
35 0.0006 0.0002 -0.0001 0.0000 -0.0002 0.0012 0.0008 0.0006
36 0.0010 -0.0000 -0.0002 0.0003 -0.0003 0.0031 0.0008 0.0018
37 -0.0007 -0.0006 0.0001 0.0004 -0.0000 -0.0022 -0.0000 -0.0013
38 0.0009 0.0003 -0.0007 0.0002 -0.0001 0.0027 0.0013 0.0020
39 -0.0017 -0.0003 0.0003 -0.0001 0.0001 -0.0056 -0.0008 -0.0038
40 0.0013 -0.0036 -0.0001 -0.0000 0.0004 -0.0031 0.0009 -0.0061
41 -0.0044 -0.0001 0.0010 0.0014 0.0005 -0.0042 -0.0001 -0.0029
42 0.0004 0.0022 0.0002 0.0000 -0.0007 -0.0063 -0.0003 0.0022
43 0.0006 -0.0022 0.0032 -0.0012 -0.0009 0.0011 0.0005 0.0014
44 -0.0053 -0.0171 0.0010 -0.0058 0.0000 0.0011 -0.0011 0.0007
45 0.0009 -0.0030 -0.0007 -0.0011 0.0035 0.0019 0.0008 0.0001
46 -0.0236 -0.0030 -0.0527 -0.0377 -0.0193 0.0079 0.0202 0.0031
47 -0.0067 0.0011 -0.0399 -0.3158 -0.0510 -0.0071 -0.0192 -0.0064
48 -0.0152 -0.0029 -0.0182 -0.0507 -0.0440 -0.0002 0.0113 0.0068
49 0.0112 -0.0081 0.0005 0.0000 0.0002 -0.0003 -0.0005 -0.0001
50 -0.0152 0.0069 -0.0016 0.0011 -0.0014 0.0012 -0.0017 -0.0000
51 0.0064 -0.0039 0.0012 -0.0003 0.0012 -0.0008 0.0013 -0.0001
25 26 27 28 29 30 31 32
1 -0.0115 0.0054 -0.0042 -0.0003 0.0002 -0.0005 -0.0678 0.0727
2 0.0007 -0.0034 0.0005 -0.0002 -0.0001 0.0001 0.0634 -0.2659
3 -0.0042 0.0036 -0.0067 -0.0002 -0.0001 -0.0003 -0.0076 0.0439
4 0.0138 -0.0012 0.0108 0.0006 0.0001 0.0010 -0.0278 0.0019
5 -0.0100 0.0099 -0.0065 -0.0002 0.0005 -0.0003 0.0328 0.0077
6 0.0123 -0.0001 0.0039 0.0006 -0.0002 0.0002 -0.0175 0.0012
7 -0.0268 -0.0475 -0.0305 -0.0010 -0.0005 -0.0003 -0.0012 -0.0016
8 -0.0277 -0.0254 -0.0194 0.0004 -0.0022 0.0019 -0.0051 0.0037
9 -0.0313 -0.0320 -0.0034 0.0000 -0.0003 -0.0004 0.0001 -0.0011
10 0.0087 0.0109 0.0038 0.0047 -0.0039 0.0007 0.0001 -0.0005
11 0.0018 -0.0091 0.0008 0.0004 -0.0046 0.0016 0.0019 -0.0007
12 0.0032 0.0068 0.0062 -0.0018 0.0006 0.0038 0.0001 -0.0005
13 -0.0091 -0.0043 -0.0057 -0.0027 0.0244 -0.0023 0.0000 -0.0005
14 -0.0014 0.0115 0.0000 0.0060 -0.0216 0.0041 -0.0006 -0.0000
15 -0.0048 -0.0024 -0.0041 -0.0002 0.0133 0.0006 -0.0001 -0.0002
16 0.0073 -0.0043 0.0014 -0.0872 0.0406 -0.0240 -0.0008 -0.0001
17 0.0043 -0.0105 0.0017 0.0221 -0.0691 0.0184 -0.0005 0.0010
18 0.0018 -0.0036 0.0064 -0.0149 0.0167 -0.0329 -0.0005 -0.0001
19 -0.0524 0.0216 -0.0441 -0.0230 0.0066 -0.0165 0.0012 0.0006
20 0.0046 0.0243 0.0028 0.0260 -0.0043 0.0159 -0.0000 0.0001
21 -0.0460 0.0135 -0.0101 -0.0142 0.0043 -0.0063 0.0008 0.0004
22 -0.3106 -0.0940 -0.1608 0.0018 -0.0012 -0.0004 -0.0032 -0.0005
23 -0.0893 -0.1223 -0.0583 -0.0073 0.0061 -0.0070 -0.0012 -0.0004
24 -0.1604 -0.0617 -0.1680 -0.0010 -0.0007 0.0046 -0.0020 -0.0003
25 0.3778 0.1137 0.2265 -0.0025 0.0002 -0.0022 0.0025 0.0015
26 0.1137 0.1312 0.0762 0.0012 -0.0012 0.0011 -0.0004 -0.0034
27 0.2265 0.0762 0.1743 -0.0014 0.0001 -0.0020 0.0005 0.0006
28 -0.0025 0.0012 -0.0014 0.2379 0.0296 -0.0409 -0.0001 0.0001
29 0.0002 -0.0012 0.0001 0.0296 0.1825 -0.1041 0.0001 0.0000
30 -0.0022 0.0011 -0.0020 -0.0409 -0.1041 0.0931 0.0001 -0.0002
31 0.0025 -0.0004 0.0005 -0.0001 0.0001 0.0001 0.0874 -0.0803
32 0.0015 -0.0034 0.0006 0.0001 0.0000 -0.0002 -0.0803 0.2867
33 0.0005 -0.0006 0.0023 -0.0001 0.0000 0.0001 0.0235 -0.0485
34 0.0052 0.0012 0.0018 0.0004 -0.0002 0.0003 0.0097 0.0040
35 0.0000 -0.0027 -0.0005 -0.0002 0.0000 -0.0000 -0.0169 -0.0130
36 -0.0037 0.0013 -0.0003 -0.0002 0.0001 -0.0002 0.0024 0.0018
37 0.0015 0.0025 0.0009 0.0002 -0.0000 0.0001 -0.0001 0.0039
38 -0.0007 -0.0040 -0.0006 -0.0002 0.0001 -0.0001 0.0052 -0.0140
39 0.0044 0.0000 0.0048 0.0005 -0.0002 0.0003 0.0005 0.0034
40 0.0000 -0.0014 0.0009 0.0002 0.0009 -0.0002 -0.0000 0.0000
41 0.0029 0.0006 0.0020 -0.0002 -0.0006 0.0007 -0.0001 0.0002
42 0.0012 -0.0006 -0.0005 -0.0007 0.0008 0.0003 0.0001 0.0000
43 -0.0009 -0.0005 -0.0005 -0.0007 0.0014 0.0019 -0.0001 0.0000
44 -0.0005 0.0004 -0.0003 -0.0011 0.0010 -0.0006 0.0001 0.0000
45 -0.0009 -0.0005 -0.0008 0.0016 -0.0010 -0.0016 -0.0001 0.0001
46 -0.0003 -0.0022 0.0023 0.0005 -0.0006 0.0018 -0.0000 -0.0000
47 -0.0008 0.0038 0.0002 0.0002 0.0016 0.0005 0.0001 0.0001
48 0.0030 -0.0006 -0.0025 0.0010 -0.0003 -0.0016 -0.0000 0.0000
49 0.0003 0.0003 0.0003 -0.1290 -0.0972 0.0820 -0.0000 -0.0000
50 -0.0004 0.0002 -0.0002 -0.0780 -0.0869 0.0686 0.0000 0.0000
51 0.0007 -0.0003 0.0004 0.0715 0.0717 -0.0572 -0.0000 -0.0000
33 34 35 36 37 38 39 40
1 -0.0082 -0.1468 -0.0811 0.0998 -0.0561 0.0191 0.0342 -0.0006
2 0.0387 -0.0737 -0.1089 0.0774 0.0232 -0.1193 -0.1122 0.0001
3 -0.0609 0.0963 0.0778 -0.1496 0.0379 -0.1193 -0.2325 0.0003
4 -0.0159 -0.0362 -0.0055 -0.0159 -0.0079 -0.0044 -0.0151 0.0001
5 0.0176 -0.0162 0.0011 -0.0102 -0.0189 0.0012 -0.0079 -0.0001
6 -0.0078 0.0046 -0.0016 0.0143 -0.0354 -0.0033 -0.0145 0.0025
7 -0.0009 0.0035 0.0006 0.0014 0.0038 -0.0001 0.0026 0.0010
8 -0.0028 -0.0049 -0.0003 -0.0011 -0.0042 -0.0005 -0.0035 -0.0268
9 0.0004 0.0031 -0.0003 0.0016 0.0009 0.0005 0.0008 -0.0043
10 0.0001 -0.0023 0.0004 0.0003 -0.0018 0.0007 -0.0023 -0.0572
11 0.0011 0.0006 -0.0001 -0.0004 0.0004 -0.0003 0.0007 -0.0399
12 0.0001 -0.0014 0.0003 -0.0002 -0.0009 0.0002 -0.0014 -0.0178
13 0.0000 0.0015 -0.0002 -0.0006 0.0001 -0.0005 0.0013 0.0072
14 -0.0003 0.0007 -0.0002 -0.0005 0.0002 -0.0004 0.0008 0.0195
15 -0.0001 0.0003 -0.0001 -0.0005 0.0004 -0.0002 0.0009 0.0043
16 -0.0004 -0.0009 0.0002 -0.0001 -0.0009 0.0004 -0.0005 -0.0011
17 -0.0003 -0.0014 0.0006 0.0010 -0.0007 0.0009 -0.0017 0.0013
18 -0.0003 -0.0006 0.0002 -0.0000 -0.0006 0.0003 -0.0003 -0.0036
19 0.0010 0.0002 -0.0001 -0.0002 0.0001 -0.0007 0.0003 -0.0001
20 -0.0001 -0.0000 0.0000 0.0003 0.0004 0.0002 -0.0001 -0.0000
21 0.0003 0.0004 -0.0002 -0.0003 -0.0000 -0.0001 0.0001 0.0004
22 -0.0018 -0.0052 0.0012 0.0031 -0.0022 0.0027 -0.0056 -0.0031
23 -0.0008 -0.0004 0.0008 0.0008 -0.0000 0.0013 -0.0008 0.0009
24 -0.0014 -0.0033 0.0006 0.0018 -0.0013 0.0020 -0.0038 -0.0061
25 0.0005 0.0052 0.0000 -0.0037 0.0015 -0.0007 0.0044 0.0000
26 -0.0006 0.0012 -0.0027 0.0013 0.0025 -0.0040 0.0000 -0.0014
27 0.0023 0.0018 -0.0005 -0.0003 0.0009 -0.0006 0.0048 0.0009
28 -0.0001 0.0004 -0.0002 -0.0002 0.0002 -0.0002 0.0005 0.0002
29 0.0000 -0.0002 0.0000 0.0001 -0.0000 0.0001 -0.0002 0.0009
30 0.0001 0.0003 -0.0000 -0.0002 0.0001 -0.0001 0.0003 -0.0002
31 0.0235 0.0097 -0.0169 0.0024 -0.0001 0.0052 0.0005 -0.0000
32 -0.0485 0.0040 -0.0130 0.0018 0.0039 -0.0140 0.0034 0.0000
33 0.0609 -0.0061 0.0179 -0.0026 0.0085 -0.0228 0.0087 -0.0000
34 -0.0061 0.1711 0.0913 -0.1029 -0.0009 -0.0027 0.0065 0.0002
35 0.0179 0.0913 0.1146 -0.0834 0.0108 0.0080 -0.0106 0.0001
36 -0.0026 -0.1029 -0.0834 0.1531 0.0170 0.0137 -0.0171 -0.0002
37 0.0085 -0.0009 0.0108 0.0170 0.0634 -0.0184 -0.0279 0.0003
38 -0.0228 -0.0027 0.0080 0.0137 -0.0184 0.1269 0.1305 0.0001
39 0.0087 0.0065 -0.0106 -0.0171 -0.0279 0.1305 0.2532 0.0004
40 -0.0000 0.0002 0.0001 -0.0002 0.0003 0.0001 0.0004 0.0532
41 -0.0000 0.0006 0.0004 -0.0005 -0.0001 0.0005 0.0008 0.0449
42 0.0001 0.0004 0.0001 0.0000 -0.0001 0.0002 0.0002 0.0213
43 -0.0001 -0.0002 -0.0001 0.0002 0.0000 -0.0002 -0.0002 -0.0005
44 0.0001 -0.0000 -0.0001 0.0000 0.0000 -0.0001 -0.0001 -0.0009
45 -0.0001 -0.0002 -0.0001 0.0001 -0.0000 -0.0001 -0.0002 0.0019
46 -0.0000 -0.0000 -0.0001 0.0001 0.0001 -0.0002 -0.0002 -0.0000
47 0.0000 0.0001 -0.0000 0.0000 0.0001 -0.0000 0.0000 -0.0000
48 -0.0000 -0.0001 -0.0002 0.0002 0.0000 -0.0001 -0.0002 0.0000
49 -0.0000 -0.0000 0.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0002
50 0.0000 -0.0001 -0.0001 0.0001 0.0001 -0.0001 -0.0002 0.0002
51 -0.0000 -0.0000 0.0001 -0.0001 -0.0001 0.0001 0.0001 -0.0001
41 42 43 44 45 46 47 48
1 -0.0000 0.0004 0.0005 0.0000 0.0001 0.0003 -0.0006 0.0002
2 -0.0002 -0.0001 0.0004 -0.0002 0.0003 0.0001 0.0000 0.0001
3 0.0000 -0.0007 0.0000 0.0000 0.0003 0.0001 -0.0003 0.0001
4 0.0005 0.0025 -0.0013 0.0011 -0.0012 -0.0005 -0.0000 0.0004
5 0.0011 -0.0001 0.0003 0.0004 0.0003 0.0019 -0.0016 0.0015
6 0.0006 -0.0022 -0.0012 0.0006 -0.0001 0.0006 -0.0000 -0.0012
7 -0.0004 -0.0031 0.0021 0.0017 -0.0016 -0.0012 0.0036 -0.0042
8 -0.0130 -0.0172 0.0032 -0.0021 0.0013 0.0010 -0.0013 -0.0002
9 -0.0012 0.0036 -0.0013 0.0009 0.0032 -0.0041 0.0020 0.0027
10 -0.0445 -0.0188 -0.0131 0.0173 -0.0068 -0.0002 0.0011 0.0011
11 -0.3100 -0.0356 -0.0077 0.0101 -0.0048 0.0005 0.0004 0.0005
12 -0.0386 -0.0452 -0.0086 0.0121 -0.0051 0.0006 0.0007 -0.0005
13 -0.0038 0.0039 -0.2150 -0.0642 -0.1370 -0.0028 -0.0017 -0.0049
14 -0.0179 0.0114 -0.0668 -0.0819 -0.0481 -0.0008 0.0019 -0.0014
15 -0.0035 0.0045 -0.1360 -0.0467 -0.1155 -0.0048 -0.0014 0.0016
16 0.0001 -0.0036 -0.0047 -0.0250 -0.0025 -0.0024 0.0021 -0.0012
17 -0.0044 0.0004 0.0006 -0.0053 0.0009 -0.0236 -0.0067 -0.0152
18 -0.0001 0.0022 -0.0022 -0.0171 -0.0030 -0.0030 0.0011 -0.0029
19 0.0010 0.0002 0.0032 0.0010 -0.0007 -0.0527 -0.0399 -0.0182
20 0.0014 0.0000 -0.0012 -0.0058 -0.0011 -0.0377 -0.3158 -0.0507
21 0.0005 -0.0007 -0.0009 0.0000 0.0035 -0.0193 -0.0510 -0.0440
22 -0.0042 -0.0063 0.0011 0.0011 0.0019 0.0079 -0.0071 -0.0002
23 -0.0001 -0.0003 0.0005 -0.0011 0.0008 0.0202 -0.0192 0.0113
24 -0.0029 0.0022 0.0014 0.0007 0.0001 0.0031 -0.0064 0.0068
25 0.0029 0.0012 -0.0009 -0.0005 -0.0009 -0.0003 -0.0008 0.0030
26 0.0006 -0.0006 -0.0005 0.0004 -0.0005 -0.0022 0.0038 -0.0006
27 0.0020 -0.0005 -0.0005 -0.0003 -0.0008 0.0023 0.0002 -0.0025
28 -0.0002 -0.0007 -0.0007 -0.0011 0.0016 0.0005 0.0002 0.0010
29 -0.0006 0.0008 0.0014 0.0010 -0.0010 -0.0006 0.0016 -0.0003
30 0.0007 0.0003 0.0019 -0.0006 -0.0016 0.0018 0.0005 -0.0016
31 -0.0001 0.0001 -0.0001 0.0001 -0.0001 -0.0000 0.0001 -0.0000
32 0.0002 0.0000 0.0000 0.0000 0.0001 -0.0000 0.0001 0.0000
33 -0.0000 0.0001 -0.0001 0.0001 -0.0001 -0.0000 0.0000 -0.0000
34 0.0006 0.0004 -0.0002 -0.0000 -0.0002 -0.0000 0.0001 -0.0001
35 0.0004 0.0001 -0.0001 -0.0001 -0.0001 -0.0001 -0.0000 -0.0002
36 -0.0005 0.0000 0.0002 0.0000 0.0001 0.0001 0.0000 0.0002
37 -0.0001 -0.0001 0.0000 0.0000 -0.0000 0.0001 0.0001 0.0000
38 0.0005 0.0002 -0.0002 -0.0001 -0.0001 -0.0002 -0.0000 -0.0001
39 0.0008 0.0002 -0.0002 -0.0001 -0.0002 -0.0002 0.0000 -0.0002
40 0.0449 0.0213 -0.0005 -0.0009 0.0019 -0.0000 -0.0000 0.0000
41 0.3379 0.0405 -0.0000 0.0007 0.0000 -0.0000 -0.0002 0.0003
42 0.0405 0.0378 0.0020 -0.0004 -0.0021 0.0000 -0.0000 -0.0000
43 -0.0000 0.0020 0.2289 0.0703 0.1462 0.0001 -0.0005 -0.0010
44 0.0007 -0.0004 0.0703 0.0837 0.0512 -0.0013 -0.0005 -0.0008
45 0.0000 -0.0021 0.1462 0.0512 0.1203 -0.0010 -0.0004 0.0011
46 -0.0000 0.0000 0.0001 -0.0013 -0.0010 0.0513 0.0434 0.0240
47 -0.0002 -0.0000 -0.0005 -0.0005 -0.0004 0.0434 0.3372 0.0553
48 0.0003 -0.0000 -0.0010 -0.0008 0.0011 0.0240 0.0553 0.0411
49 -0.0000 0.0000 0.0001 0.0001 0.0001 -0.0000 -0.0005 -0.0001
50 -0.0002 -0.0001 -0.0005 0.0002 0.0009 -0.0001 0.0005 0.0005
51 0.0000 0.0001 0.0005 0.0005 0.0002 -0.0003 -0.0005 -0.0007
49 50 51
1 0.0001 -0.0003 0.0005
2 0.0000 0.0001 -0.0000
3 0.0001 -0.0001 0.0003
4 -0.0000 0.0005 -0.0010
5 -0.0004 -0.0003 0.0008
6 0.0002 0.0006 -0.0008
7 0.0006 -0.0006 0.0010
8 0.0016 0.0011 -0.0004
9 0.0002 -0.0004 0.0006
10 -0.0010 0.0017 -0.0019
11 0.0008 -0.0004 -0.0003
12 -0.0001 -0.0012 -0.0007
13 -0.0014 0.0019 0.0003
14 0.0005 -0.0005 -0.0017
15 -0.0019 0.0032 -0.0006
16 0.0110 -0.0081 0.0017
17 0.0112 -0.0152 0.0064
18 -0.0081 0.0069 -0.0039
19 0.0005 -0.0016 0.0012
20 0.0000 0.0011 -0.0003
21 0.0002 -0.0014 0.0012
22 -0.0003 0.0012 -0.0008
23 -0.0005 -0.0017 0.0013
24 -0.0001 -0.0000 -0.0001
25 0.0003 -0.0004 0.0007
26 0.0003 0.0002 -0.0003
27 0.0003 -0.0002 0.0004
28 -0.1290 -0.0780 0.0715
29 -0.0972 -0.0869 0.0717
30 0.0820 0.0686 -0.0572
31 -0.0000 0.0000 -0.0000
32 -0.0000 0.0000 -0.0000
33 -0.0000 0.0000 -0.0000
34 -0.0000 -0.0001 -0.0000
35 0.0000 -0.0001 0.0001
36 -0.0001 0.0001 -0.0001
37 -0.0000 0.0001 -0.0001
38 -0.0000 -0.0001 0.0001
39 -0.0000 -0.0002 0.0001
40 -0.0002 0.0002 -0.0001
41 -0.0000 -0.0002 0.0000
42 0.0000 -0.0001 0.0001
43 0.0001 -0.0005 0.0005
44 0.0001 0.0002 0.0005
45 0.0001 0.0009 0.0002
46 -0.0000 -0.0001 -0.0003
47 -0.0005 0.0005 -0.0005
48 -0.0001 0.0005 -0.0007
49 0.1194 0.0841 -0.0728
50 0.0841 0.1022 -0.0773
51 -0.0728 -0.0773 0.0611
finite difference derivative dipole; delta = 1.00000000000000002E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 0.8868 [ 4.2593]
d_dipole_x/ = 0.0516 [ 0.2478]
d_dipole_x/ = 0.3261 [ 1.5663]
d_dipole_x/ = -1.0971 [ -5.2698]
d_dipole_x/ = 0.7517 [ 3.6105]
d_dipole_x/ = -0.5011 [ -2.4067]
d_dipole_x/ = 0.3159 [ 1.5172]
d_dipole_x/ = -1.3031 [ -6.2591]
d_dipole_x/ = 0.2624 [ 1.2602]
d_dipole_x/ = 0.1317 [ 0.6328]
d_dipole_x/ = -0.0257 [ -0.1232]
d_dipole_x/ = 0.1237 [ 0.5943]
d_dipole_x/ = -0.3031 [ -1.4556]
d_dipole_x/ = 0.1347 [ 0.6469]
d_dipole_x/ = -0.0319 [ -0.1532]
d_dipole_x/ = 0.1862 [ 0.8943]
d_dipole_x/ = -0.2286 [ -1.0982]
d_dipole_x/ = 0.2395 [ 1.1502]
d_dipole_x/ = -0.5212 [ -2.5035]
d_dipole_x/ = 0.4595 [ 2.2073]
d_dipole_x/ = -0.1125 [ -0.5403]
d_dipole_x/ = 1.4125 [ 6.7846]
d_dipole_x/ = 0.5814 [ 2.7926]
d_dipole_x/ = 0.8540 [ 4.1019]
d_dipole_x/ = -1.5902 [ -7.6379]
d_dipole_x/ = -0.4033 [ -1.9371]
d_dipole_x/ = -0.7625 [ -3.6624]
d_dipole_x/ = -0.0732 [ -0.3516]
d_dipole_x/ = 0.0924 [ 0.4441]
d_dipole_x/ = -0.0384 [ -0.1845]
d_dipole_x/ = -0.0445 [ -0.2137]
d_dipole_x/ = 0.1807 [ 0.8680]
d_dipole_x/ = -0.0618 [ -0.2969]
d_dipole_x/ = -0.0975 [ -0.4682]
d_dipole_x/ = -0.1626 [ -0.7811]
d_dipole_x/ = 0.0709 [ 0.3406]
d_dipole_x/ = -0.0013 [ -0.0065]
d_dipole_x/ = -0.1022 [ -0.4907]
d_dipole_x/ = 0.0045 [ 0.0215]
d_dipole_x/ = 0.1066 [ 0.5118]
d_dipole_x/ = 0.0742 [ 0.3563]
d_dipole_x/ = -0.0140 [ -0.0672]
d_dipole_x/ = -0.0543 [ -0.2606]
d_dipole_x/ = -0.0332 [ -0.1595]
d_dipole_x/ = -0.1684 [ -0.8087]
d_dipole_x/ = 0.0524 [ 0.2519]
d_dipole_x/ = -0.0363 [ -0.1742]
d_dipole_x/ = -0.0641 [ -0.3078]
d_dipole_x/ = -0.0519 [ -0.2495]
d_dipole_x/ = 0.0520 [ 0.2499]
d_dipole_x/ = -0.0633 [ -0.3042]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.3309 [ -1.5892]
d_dipole_y/ = 0.4753 [ 2.2828]
d_dipole_y/ = -0.2566 [ -1.2323]
d_dipole_y/ = 0.7234 [ 3.4747]
d_dipole_y/ = -1.0209 [ -4.9036]
d_dipole_y/ = 0.5257 [ 2.5248]
d_dipole_y/ = -0.5207 [ -2.5010]
d_dipole_y/ = 0.7736 [ 3.7160]
d_dipole_y/ = -0.3718 [ -1.7857]
d_dipole_y/ = 0.0294 [ 0.1414]
d_dipole_y/ = 0.0775 [ 0.3723]
d_dipole_y/ = 0.0459 [ 0.2206]
d_dipole_y/ = 0.1328 [ 0.6377]
d_dipole_y/ = -0.4088 [ -1.9634]
d_dipole_y/ = 0.1326 [ 0.6367]
d_dipole_y/ = 0.1738 [ 0.8346]
d_dipole_y/ = 0.5569 [ 2.6747]
d_dipole_y/ = 0.1100 [ 0.5282]
d_dipole_y/ = -0.2389 [ -1.1475]
d_dipole_y/ = -0.1248 [ -0.5993]
d_dipole_y/ = -0.1524 [ -0.7319]
d_dipole_y/ = 0.3103 [ 1.4902]
d_dipole_y/ = 0.0285 [ 0.1370]
d_dipole_y/ = 0.1874 [ 0.9002]
d_dipole_y/ = -0.2277 [ -1.0937]
d_dipole_y/ = -0.6123 [ -2.9412]
d_dipole_y/ = -0.1406 [ -0.6751]
d_dipole_y/ = 0.0998 [ 0.4793]
d_dipole_y/ = -0.1708 [ -0.8202]
d_dipole_y/ = -0.1155 [ -0.5545]
d_dipole_y/ = 0.1514 [ 0.7271]
d_dipole_y/ = -0.3032 [ -1.4562]
d_dipole_y/ = 0.0888 [ 0.4265]
d_dipole_y/ = 0.0473 [ 0.2272]
d_dipole_y/ = 0.0588 [ 0.2824]
d_dipole_y/ = 0.0492 [ 0.2361]
d_dipole_y/ = 0.0755 [ 0.3627]
d_dipole_y/ = 0.0621 [ 0.2984]
d_dipole_y/ = -0.0043 [ -0.0207]
d_dipole_y/ = -0.0062 [ -0.0297]
d_dipole_y/ = -0.1119 [ -0.5372]
d_dipole_y/ = -0.0082 [ -0.0394]
d_dipole_y/ = -0.0425 [ -0.2039]
d_dipole_y/ = 0.0386 [ 0.1854]
d_dipole_y/ = -0.0463 [ -0.2225]
d_dipole_y/ = -0.0209 [ -0.1004]
d_dipole_y/ = -0.1207 [ -0.5797]
d_dipole_y/ = -0.0298 [ -0.1430]
d_dipole_y/ = -0.0885 [ -0.4252]
d_dipole_y/ = -0.0603 [ -0.2895]
d_dipole_y/ = 0.1776 [ 0.8532]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.3136 [ 1.5063]
d_dipole_z/ = 0.0292 [ 0.1401]
d_dipole_z/ = 0.4930 [ 2.3678]
d_dipole_z/ = -0.4827 [ -2.3184]
d_dipole_z/ = 0.4688 [ 2.2519]
d_dipole_z/ = -0.5440 [ -2.6128]
d_dipole_z/ = 0.2501 [ 1.2014]
d_dipole_z/ = -0.8209 [ -3.9427]
d_dipole_z/ = 0.1493 [ 0.7173]
d_dipole_z/ = 0.1870 [ 0.8984]
d_dipole_z/ = -0.0119 [ -0.0571]
d_dipole_z/ = -0.1328 [ -0.6377]
d_dipole_z/ = 0.0014 [ 0.0067]
d_dipole_z/ = 0.0866 [ 0.4158]
d_dipole_z/ = -0.2436 [ -1.1700]
d_dipole_z/ = 0.2032 [ 0.9758]
d_dipole_z/ = -0.1121 [ -0.5386]
d_dipole_z/ = -0.0047 [ -0.0226]
d_dipole_z/ = -0.1834 [ -0.8807]
d_dipole_z/ = 0.3394 [ 1.6303]
d_dipole_z/ = -0.3276 [ -1.5734]
d_dipole_z/ = 0.8799 [ 4.2264]
d_dipole_z/ = 0.3709 [ 1.7813]
d_dipole_z/ = 0.6358 [ 3.0540]
d_dipole_z/ = -0.7585 [ -3.6430]
d_dipole_z/ = -0.2724 [ -1.3084]
d_dipole_z/ = -0.9254 [ -4.4447]
d_dipole_z/ = -0.1087 [ -0.5222]
d_dipole_z/ = -0.0382 [ -0.1837]
d_dipole_z/ = -0.1524 [ -0.7322]
d_dipole_z/ = -0.0665 [ -0.3195]
d_dipole_z/ = 0.1062 [ 0.5102]
d_dipole_z/ = 0.0347 [ 0.1666]
d_dipole_z/ = 0.0360 [ 0.1728]
d_dipole_z/ = 0.0078 [ 0.0374]
d_dipole_z/ = -0.0732 [ -0.3514]
d_dipole_z/ = 0.0366 [ 0.1756]
d_dipole_z/ = -0.1556 [ -0.7473]
d_dipole_z/ = -0.1018 [ -0.4891]
d_dipole_z/ = -0.0223 [ -0.1072]
d_dipole_z/ = 0.0395 [ 0.1897]
d_dipole_z/ = 0.1283 [ 0.6160]
d_dipole_z/ = -0.1378 [ -0.6616]
d_dipole_z/ = -0.0291 [ -0.1397]
d_dipole_z/ = 0.0391 [ 0.1879]
d_dipole_z/ = -0.0565 [ -0.2715]
d_dipole_z/ = -0.0383 [ -0.1838]
d_dipole_z/ = 0.0991 [ 0.4762]
d_dipole_z/ = 0.0794 [ 0.3813]
d_dipole_z/ = 0.0842 [ 0.4042]
d_dipole_z/ = 0.0105 [ 0.0504]
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-181019.hess
derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-181019.fd_ddipole
Deleting state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-181019.movecs
Vibrational analysis via the FX method
See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
Vib: Default input used
Nuclear Hessian passed symmetry test
---------------------------- Atom information ----------------------------
atom # X Y Z mass
--------------------------------------------------------------------------
C 1 -4.9314479D+00 3.6673036D+00 -2.8548618D+00 1.2000000D+01
O 2 -2.5785629D+00 4.0673275D+00 -1.6128192D+00 1.5994910D+01
C 3 -1.1654693D+00 2.0651493D+00 -6.7255893D-01 1.2000000D+01
C 4 9.3291868D-01 2.7865126D+00 7.0760066D-01 1.2000000D+01
C 5 2.6252927D+00 1.0347579D+00 1.7481275D+00 1.2000000D+01
C 6 2.1530652D+00 -1.5153748D+00 1.3216728D+00 1.2000000D+01
C 7 6.3740833D-02 -2.2909752D+00 -6.1719581D-02 1.2000000D+01
C 8 -1.7517982D+00 -5.7884979D-01 -1.1201199D+00 1.2000000D+01
O 9 -3.6627655D+00 -1.3364311D+00 -2.3636828D+00 1.5994910D+01
S 10 4.4321324D+00 -3.7900950D+00 2.4736058D+00 3.1972070D+01
H 11 -5.6295608D+00 5.5654454D+00 -3.2726228D+00 1.0078250D+00
H 12 -6.2822482D+00 2.6718152D+00 -1.6626959D+00 1.0078250D+00
H 13 -4.7147862D+00 2.5901265D+00 -4.5917280D+00 1.0078250D+00
H 14 1.2445063D+00 4.7924694D+00 9.8135261D-01 1.0078250D+00
H 15 4.2224057D+00 1.6479041D+00 2.8613932D+00 1.0078250D+00
H 16 -2.5929088D-01 -4.2744370D+00 -4.3992513D-01 1.0078250D+00
H 17 2.8215483D+00 -5.3197629D+00 3.7098770D+00 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 3.85589D+01
2 -8.12431D-01 4.91420D+01
3 -4.56035D+00 -4.45337D-01 4.52322D+01
4 -1.22287D+01 -2.73192D+00 -4.42410D+00 2.41980D+01
5 -9.39849D-01 -6.92185D+00 -2.69676D-01 -3.44359D+00 1.84275D+01
6 -4.50891D+00 -1.25761D+00 -6.07663D+00 1.21763D+01 -3.06875D+00 1.00986D+01
7 -2.35612D+00 2.21058D+00 -1.15063D+00 -8.39311D+00 2.47109D+00 -4.02410D+00 4.34187D+01
8 6.06432D-01 6.69642D-01 2.19583D-01 4.73605D+00 -1.35656D+01 3.40755D+00 2.54205D+00 4.64274D+01
9 -1.03622D+00 1.10628D+00 -1.31170D+00 -4.15117D+00 2.08406D+00 -4.55011D+00 2.13797D+01 1.92806D+00 2.42043D+01
10 1.29132D-01 1.21097D-01 1.19455D-02 -2.44368D+00 4.29521D-01 -1.89004D+00 -1.99302D+01 -2.50452D+00 -9.84006D+00 4.25773D+01
11 1.20467D-01 -3.78990D-01 1.39121D-01 2.69387D+00 6.64402D-01 1.70648D+00 -7.04684D+00 -1.22473D+01 -4.72896D+00 -7.36592D-01
12 1.13678D-01 1.19978D-01 8.63762D-02 -2.07821D+00 5.71621D-01 -8.14107D-01 -9.77499D+00 -1.73761D+00 -1.12370D+01 2.14813D+01
13 3.43893D-02 -1.49150D-02 -1.07404D-01 8.58181D-02 -1.67890D-01 -8.39100D-02 -3.21761D+00 -3.04941D-01 -2.45309D+00 -1.48626D+01
14 -2.66383D-01 1.03437D-02 -1.71721D-01 3.61559D-02 -6.89244D-01 7.30030D-02 2.52721D+00 4.46443D+00 1.66951D+00 5.23130D+00
15 -8.18150D-02 1.86287D-02 8.35151D-02 -1.49348D-01 -1.10923D-01 1.81555D-01 -2.32748D+00 -1.00655D-01 -1.00882D+00 -6.69871D+00
16 2.86738D-01 6.79571D-02 1.74074D-01 -5.70630D-01 6.63806D-01 -3.83277D-01 -6.50653D-01 -1.66650D+00 -3.87916D-01 1.56971D+00
17 1.64219D-01 5.19525D-02 1.01395D-01 -1.92941D-01 4.05562D-01 -1.34659D-01 -1.81794D+00 -2.72800D+00 -1.22318D+00 3.53983D+00
18 1.71951D-01 4.52470D-02 9.53805D-02 -2.97762D-01 4.15104D-01 -2.69138D-01 -6.12570D-01 -1.31117D+00 -4.11381D-01 6.50462D-01
19 -4.45564D-01 -9.77443D-02 -2.31998D-01 6.55744D-01 -9.25612D-01 1.81071D-01 1.67703D+00 2.97625D+00 1.10443D+00 -1.93989D+00
20 2.87706D-02 8.04986D-02 3.73576D-02 -3.50740D-01 -1.78763D-01 -2.98490D-01 1.80369D+00 -2.29232D+00 1.13539D+00 -5.50650D-01
21 -2.83573D-01 -6.10769D-02 -2.08790D-01 1.25524D-01 -6.11058D-01 5.58473D-01 1.10681D+00 1.70024D+00 7.99574D-01 -1.11879D+00
22 1.21390D+00 4.67260D-01 6.26128D-01 -8.90762D-01 3.20539D+00 -9.15974D-01 -7.80765D+00 -2.37313D+00 -1.05498D+00 4.86242D-02
23 -2.06413D-02 -1.25898D-01 -3.57520D-02 3.29901D-01 -2.50794D+00 1.80339D-01 5.82869D-01 -1.54222D+01 3.07630D-01 -4.39376D+00
24 6.93422D-01 2.69169D-01 4.89239D-01 -7.86750D-01 2.08579D+00 -1.46651D-01 -1.13112D+00 -1.58812D+00 -6.63758D+00 -3.29187D-01
25 -8.32321D-01 5.10268D-02 -3.02261D-01 8.60395D-01 -6.23328D-01 7.70707D-01 -1.93575D+00 -2.00085D+00 -2.25965D+00 6.29208D-01
26 3.91452D-01 -2.48013D-01 2.57747D-01 -7.40974D-02 6.17546D-01 -6.37301D-03 -3.42526D+00 -1.83032D+00 -2.30870D+00 7.88658D-01
27 -3.04727D-01 3.40988D-02 -4.84906D-01 6.75806D-01 -4.04482D-01 2.40712D-01 -2.20190D+00 -1.40021D+00 -2.43173D-01 2.75677D-01
28 -1.43897D-02 -8.05640D-03 -8.43349D-03 2.70847D-02 -1.08866D-02 2.47053D-02 -5.23160D-02 1.80576D-02 2.33534D-03 2.37697D-01
29 8.17549D-03 -4.88894D-03 -3.57961D-03 4.44360D-03 2.38003D-02 -1.09252D-02 -2.38324D-02 -1.13575D-01 -1.58785D-02 -1.97192D-01
30 -2.55169D-02 3.56096D-03 -1.28282D-02 4.56796D-02 -1.16425D-02 6.66572D-03 -1.54068D-02 9.84537D-02 -2.29139D-02 3.44157D-02
31 -1.94950D+01 1.82343D+01 -2.19154D+00 -6.91862D+00 8.17183D+00 -4.36992D+00 -3.56976D-01 -1.45988D+00 3.12077D-02 3.30792D-02
32 2.08923D+01 -7.64550D+01 1.26106D+01 4.83415D-01 1.92679D+00 3.01522D-01 -4.61420D-01 1.07708D+00 -3.06783D-01 -1.52318D-01
33 -2.36567D+00 1.11153D+01 -1.75020D+01 -3.94892D+00 4.39340D+00 -1.93770D+00 -2.53392D-01 -8.13206D-01 1.21113D-01 2.63149D-02
34 -4.22122D+01 -2.11952D+01 2.76974D+01 -9.02364D+00 -4.03771D+00 1.14482D+00 1.01784D+00 -1.40846D+00 8.94625D-01 -6.71308D-01
35 -2.33127D+01 -3.13266D+01 2.23853D+01 -1.35901D+00 2.78507D-01 -3.93329D-01 1.75083D-01 -7.91716D-02 -7.62858D-02 1.11371D-01
36 2.87089D+01 2.22693D+01 -4.30191D+01 -3.95997D+00 -2.54586D+00 3.55148D+00 4.07033D-01 -3.23137D-01 4.56837D-01 9.01368D-02
37 -1.61450D+01 6.67027D+00 1.09115D+01 -1.95728D+00 -4.69595D+00 -8.81240D+00 1.08176D+00 -1.19675D+00 2.55288D-01 -5.22026D-01
38 5.49076D+00 -3.43094D+01 -3.43038D+01 -1.09495D+00 3.10117D-01 -8.15652D-01 -3.33180D-02 -1.54646D-01 1.37471D-01 1.95831D-01
39 9.82169D+00 -3.22653D+01 -6.68557D+01 -3.75663D+00 -1.97615D+00 -3.60335D+00 7.42113D-01 -1.00380D+00 2.29849D-01 -6.73735D-01
40 -1.58349D-01 3.10552D-02 9.89156D-02 3.73525D-02 -1.97713D-02 6.33270D-01 2.74849D-01 -7.70192D+00 -1.24345D+00 -1.64394D+01
41 -1.16632D-02 -6.68789D-02 2.87116D-03 1.28194D-01 2.71571D-01 1.52288D-01 -1.08331D-01 -3.74313D+00 -3.33681D-01 -1.27999D+01
42 1.10825D-01 -1.66180D-02 -1.90480D-01 6.20026D-01 -2.13947D-02 -5.49108D-01 -8.92510D-01 -4.94163D+00 1.03441D+00 -5.39268D+00
43 1.30937D-01 1.02128D-01 9.63082D-04 -3.12025D-01 7.69493D-02 -3.10506D-01 5.97199D-01 9.19768D-01 -3.62297D-01 -3.76908D+00
44 1.54782D-03 -5.39398D-02 1.04465D-02 2.80036D-01 9.68808D-02 1.49181D-01 4.90696D-01 -6.17281D-01 2.50633D-01 4.97177D+00
45 3.19355D-02 8.15689D-02 7.52065D-02 -2.91127D-01 6.23425D-02 -2.23298D-02 -4.65846D-01 3.84432D-01 9.25307D-01 -1.95915D+00
46 9.30382D-02 2.76893D-02 4.25981D-02 -1.25207D-01 4.70076D-01 1.46523D-01 -3.35231D-01 2.79517D-01 -1.16994D+00 -6.51226D-02
47 -1.65944D-01 8.09451D-03 -8.69272D-02 -9.70868D-03 -3.88643D-01 -6.87976D-03 1.04466D+00 -3.76664D-01 5.80045D-01 3.02857D-01
48 4.43039D-02 3.70130D-02 3.12830D-02 1.00497D-01 3.79016D-01 -3.01858D-01 -1.21146D+00 -5.26281D-02 7.88122D-01 3.06814D-01
49 2.32797D-02 6.57187D-03 2.56982D-02 -1.07483D-03 -8.91671D-02 3.74477D-02 1.79104D-01 4.49684D-01 5.85507D-02 -2.98107D-01
50 -9.55836D-02 2.12840D-02 -2.79668D-02 1.30857D-01 -7.34003D-02 1.45675D-01 -1.79222D-01 3.13601D-01 -1.18967D-01 4.94278D-01
51 1.54030D-01 -3.42253D-03 8.69882D-02 -2.58520D-01 1.92912D-01 -1.96499D-01 2.80354D-01 -1.21231D-01 1.72165D-01 -5.45904D-01
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 5.87940D+01
12 1.19331D+00 2.39196D+01
13 8.88845D+00 -6.48660D+00 4.36926D+01
14 -1.66749D+01 2.98390D+00 1.63607D+00 5.31134D+01
15 5.26378D+00 -8.56057D+00 2.37376D+01 3.04731D+00 2.45055D+01
16 5.93838D-01 6.20555D-01 -7.73003D+00 -2.23075D+00 -2.30139D+00 3.53746D+01
17 -4.38820D+00 1.93463D+00 -5.28674D+00 -2.55150D+01 -4.33279D+00 5.27837D+00 4.73955D+01
18 2.22783D-01 1.24739D+00 -2.24053D+00 -2.37659D+00 -6.30846D+00 1.60887D+01 4.72656D+00 2.01262D+01
19 1.20913D+00 -1.22450D+00 -1.87754D-01 -4.61765D+00 -9.23511D-01 -1.89995D+01 -3.16432D+00 -9.52741D+00 4.07824D+01
20 -3.56149D-01 -3.39425D-01 -2.10845D+00 -1.29099D+00 -1.56284D+00 -6.41534D+00 -1.08479D+01 -4.57809D+00 2.82400D+00 5.57891D+01
21 7.79888D-01 -7.27771D-01 -9.13720D-01 -2.93423D+00 2.64541D-01 -9.68250D+00 -2.61469D+00 -1.05987D+01 2.05651D+01 5.50822D+00
22 -2.56838D+00 -1.68769D-01 4.36104D-01 1.05427D+00 4.44371D-01 -2.73615D+00 1.48959D-01 -1.75185D+00 -1.14173D+01 5.63216D+00
23 9.14551D-01 -2.88290D+00 1.11975D+00 -4.41486D+00 6.17740D-01 2.94989D+00 4.37875D+00 2.14443D+00 2.90373D+00 -1.58489D+01
24 -1.63890D+00 -8.59260D-02 4.76988D-01 4.36091D-01 1.31055D-01 -1.76753D+00 3.35192D-01 -1.10217D+00 -3.57381D+00 3.02957D+00
25 1.26571D-01 2.30937D-01 -6.53889D-01 -9.90014D-02 -3.44745D-01 5.27591D-01 3.12027D-01 1.31600D-01 -3.77913D+00 3.29977D-01
26 -6.56277D-01 4.93438D-01 -3.12415D-01 8.31843D-01 -1.72120D-01 -3.08527D-01 -7.61239D-01 -2.59974D-01 1.56063D+00 1.75377D+00
27 5.96506D-02 4.49303D-01 -4.10325D-01 1.60468D-03 -2.98801D-01 1.02480D-01 1.20537D-01 4.62881D-01 -3.18212D+00 1.99974D-01
28 2.21329D-02 -9.05762D-02 -1.36568D-01 3.06799D-01 -9.16183D-03 -4.45279D+00 1.12652D+00 -7.61544D-01 -1.17642D+00 1.32891D+00
29 -2.36048D-01 2.96278D-02 1.24363D+00 -1.10107D+00 6.78205D-01 2.07305D+00 -3.52664D+00 8.55036D-01 3.37240D-01 -2.21998D-01
30 8.04690D-02 1.93479D-01 -1.18241D-01 2.07544D-01 3.29465D-02 -1.22373D+00 9.41330D-01 -1.67839D+00 -8.42824D-01 8.11386D-01
31 5.44162D-01 2.58138D-02 8.98613D-03 -1.64639D-01 -3.43352D-02 -2.17894D-01 -1.43721D-01 -1.35364D-01 3.41696D-01 -2.60496D-03
32 -1.93464D-01 -1.39737D-01 -1.52723D-01 -1.02825D-03 -4.32599D-02 -2.67021D-02 2.97362D-01 -1.46406D-02 1.86499D-01 4.26901D-02
33 3.11813D-01 3.04712D-02 1.16408D-02 -8.21415D-02 -2.05099D-02 -1.26454D-01 -9.42047D-02 -8.19463D-02 2.73451D-01 -1.86244D-02
34 1.73019D-01 -4.15491D-01 4.17272D-01 2.00834D-01 9.80606D-02 -2.67711D-01 -4.13038D-01 -1.78164D-01 6.55629D-02 -9.25485D-03
35 -1.87546D-02 8.20133D-02 -6.78505D-02 -6.42749D-02 -3.06517D-02 6.38532D-02 1.78187D-01 5.88064D-02 -3.56151D-02 6.17720D-06
36 -1.03102D-01 -4.77751D-02 -1.86465D-01 -1.55888D-01 -1.35935D-01 -1.58961D-02 2.94582D-01 -1.04701D-02 -7.13990D-02 9.86407D-02
37 1.02031D-01 -2.45246D-01 2.25514D-02 4.61263D-02 1.26854D-01 -2.55925D-01 -2.03755D-01 -1.70074D-01 3.85518D-02 1.10770D-01
38 -7.60425D-02 6.63879D-02 -1.29875D-01 -1.22701D-01 -5.93848D-02 1.05947D-01 2.71016D-01 8.03283D-02 -1.90723D-01 4.57859D-02
39 2.02390D-01 -4.14606D-01 3.87178D-01 2.19352D-01 2.56260D-01 -1.44616D-01 -4.81200D-01 -9.16351D-02 7.73315D-02 -2.83973D-02
40 -1.14701D+01 -5.13098D+00 2.07375D+00 5.59682D+00 1.24880D+00 -3.21123D-01 3.65796D-01 -1.04832D+00 -3.85286D-02 -7.84790D-03
41 -8.91510D+01 -1.10903D+01 -1.08904D+00 -5.14151D+00 -1.01628D+00 4.07800D-02 -1.26782D+00 -3.18777D-02 2.92039D-01 4.05540D-01
42 -1.02493D+01 -1.29902D+01 1.11722D+00 3.28956D+00 1.28167D+00 -1.03784D+00 1.16819D-01 6.28279D-01 5.91469D-02 8.61101D-03
43 -2.20769D+00 -2.46235D+00 -6.18116D+01 -1.91980D+01 -3.90978D+01 -1.33739D+00 1.59654D-01 -6.35112D-01 9.18817D-01 -3.58135D-01
44 2.91648D+00 3.49337D+00 -1.84709D+01 -2.35463D+01 -1.34166D+01 -7.17550D+00 -1.51630D+00 -4.92782D+00 2.90330D-01 -1.67727D+00
45 -1.37944D+00 -1.45733D+00 -3.93971D+01 -1.38188D+01 -3.32096D+01 -7.33194D-01 2.53515D-01 -8.64231D-01 -1.97594D-01 -3.24848D-01
46 1.39444D-01 1.73333D-01 -8.10576D-01 -2.37571D-01 -1.38390D+00 -7.00005D-01 -6.79460D+00 -8.68770D-01 -1.51411D+01 -1.08366D+01
47 1.08407D-01 2.11109D-01 -4.87365D-01 5.45624D-01 -3.98676D-01 6.16657D-01 -1.93228D+00 3.16518D-01 -1.14743D+01 -9.08090D+01
48 1.45212D-01 -1.49642D-01 -1.39493D+00 -4.11503D-01 4.56513D-01 -3.38366D-01 -4.35803D+00 -8.34118D-01 -5.23268D+00 -1.45820D+01
49 2.40857D-01 -2.97192D-02 -4.14086D-01 1.38962D-01 -5.42404D-01 3.17190D+00 3.22526D+00 -2.33857D+00 1.37695D-01 1.03949D-02
50 -1.11748D-01 -3.42808D-01 5.53667D-01 -1.40181D-01 9.21664D-01 -2.33808D+00 -4.38443D+00 1.99095D+00 -4.60911D-01 3.02957D-01
51 -7.80024D-02 -1.95626D-01 8.82641D-02 -4.78188D-01 -1.59109D-01 4.76601D-01 1.84937D+00 -1.13252D+00 3.31904D-01 -9.18696D-02
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 2.20038D+01
22 -3.25834D+00 4.71696D+01
23 1.14053D+00 2.67168D+00 4.47181D+01
24 -7.50042D+00 2.05270D+01 2.70991D+00 2.80605D+01
25 -3.32086D+00 -2.24225D+01 -6.44392D+00 -1.15745D+01 2.36192D+01
26 9.77930D-01 -6.78529D+00 -8.82648D+00 -4.45219D+00 7.10725D+00 8.20201D+00
27 -7.32133D-01 -1.16042D+01 -4.20599D+00 -1.21236D+01 1.41618D+01 4.76521D+00 1.08995D+01
28 -7.26427D-01 9.39557D-02 -3.73216D-01 -5.16951D-02 -1.10261D-01 5.31057D-02 -6.30204D-02 7.44032D+00
29 2.21294D-01 -6.16291D-02 3.12843D-01 -3.36679D-02 9.30366D-03 -5.37053D-02 3.68228D-03 9.26098D-01 5.70834D+00
30 -3.22822D-01 -1.83896D-02 -3.58147D-01 2.34553D-01 -9.69782D-02 4.81862D-02 -8.64561D-02 -1.27900D+00 -3.25454D+00 2.91238D+00
31 2.40892D-01 -9.14181D-01 -3.56084D-01 -5.73591D-01 6.26885D-01 -9.80650D-02 1.23738D-01 -2.40802D-02 9.02890D-03 2.51791D-02
32 1.25674D-01 -1.53402D-01 -1.27518D-01 -8.23194D-02 3.72766D-01 -8.56379D-01 1.57912D-01 1.66888D-02 5.86941D-03 -3.12290D-02
33 7.61352D-02 -5.21130D-01 -2.35941D-01 -4.07525D-01 1.26740D-01 -1.45950D-01 5.80056D-01 -1.45197D-02 2.62109D-03 2.12465D-02
34 1.10867D-01 -1.48600D+00 -1.20694D-01 -9.60430D-01 1.29776D+00 3.04427D-01 4.42695D-01 6.44790D-02 -2.91157D-02 5.46577D-02
35 -6.54689D-02 3.52382D-01 2.23450D-01 1.81201D-01 8.51260D-03 -6.65888D-01 -1.16057D-01 -3.02638D-02 6.24088D-03 -3.79659D-03
36 -8.17431D-02 8.93847D-01 2.33147D-01 5.26942D-01 -9.27397D-01 3.22391D-01 -6.29748D-02 -2.82334D-02 1.95644D-02 -3.16437D-02
37 -1.14890D-03 -6.21703D-01 -5.47603D-03 -3.69887D-01 3.66802D-01 6.21900D-01 2.12336D-01 3.60292D-02 -1.15367D-03 9.13622D-03
38 -4.07235D-02 7.81850D-01 3.86420D-01 5.80511D-01 -1.68000D-01 -9.94235D-01 -1.41899D-01 -2.65851D-02 2.06656D-02 -2.63231D-02
39 3.53343D-02 -1.60384D+00 -2.30034D-01 -1.08375D+00 1.10719D+00 4.06857D-03 1.19550D+00 8.44726D-02 -3.83117D-02 5.74217D-02
40 1.11077D-01 -9.04985D-01 2.61211D-01 -1.76470D+00 2.47751D-03 -3.43848D-01 2.12411D-01 2.86823D-02 1.59980D-01 -3.56459D-02
41 1.38372D-01 -1.20380D+00 -2.97005D-02 -8.19773D-01 7.26374D-01 1.60827D-01 4.95547D-01 -3.37420D-02 -1.04345D-01 1.30631D-01
42 -1.87181D-01 -1.82012D+00 -7.88780D-02 6.43513D-01 2.86509D-01 -1.54463D-01 -1.36624D-01 -1.15776D-01 1.36777D-01 5.76250D-02
43 -2.66582D-01 3.07306D-01 1.55750D-01 4.07780D-01 -2.19416D-01 -1.20411D-01 -1.13761D-01 -1.14718D-01 2.46400D-01 3.30277D-01
44 1.57447D-03 3.26170D-01 -3.12400D-01 2.02027D-01 -1.33551D-01 8.80091D-02 -7.79129D-02 -1.93465D-01 1.83418D-01 -1.13657D-01
45 9.97183D-01 5.58153D-01 2.36255D-01 3.94591D-02 -2.31334D-01 -1.34293D-01 -1.99543D-01 2.76175D-01 -1.83976D-01 -2.89227D-01
46 -5.56220D+00 2.26978D+00 5.79941D+00 8.95134D-01 -8.26966D-02 -5.54688D-01 5.75239D-01 8.58205D-02 -1.04607D-01 3.20254D-01
47 -1.46565D+01 -2.03041D+00 -5.51689D+00 -1.85099D+00 -1.97535D-01 9.50409D-01 3.77338D-02 3.37247D-02 2.76077D-01 8.99408D-02
48 -1.26569D+01 -4.88774D-02 3.25124D+00 1.96814D+00 7.45913D-01 -1.51040D-01 -6.11868D-01 1.73397D-01 -4.73122D-02 -2.81140D-01
49 6.34186D-02 -8.35820D-02 -1.44777D-01 -1.76913D-02 7.20199D-02 8.06401D-02 6.49492D-02 -2.27181D+01 -1.71251D+01 1.44530D+01
50 -4.10773D-01 3.41534D-01 -4.97536D-01 -2.62142D-03 -1.07552D-01 5.55673D-02 -4.97250D-02 -1.37478D+01 -1.53075D+01 1.20870D+01
51 3.59091D-01 -2.43770D-01 3.83873D-01 -3.66715D-02 1.63663D-01 -6.35803D-02 1.01475D-01 1.25886D+01 1.26357D+01 -1.00796D+01
31 32 33 34 35 36 37 38 39 40
----- ----- ----- ----- -----
31 8.67422D+01
32 -7.96490D+01 2.84459D+02
33 2.32735D+01 -4.81610D+01 6.03963D+01
34 9.66780D+00 4.01206D+00 -6.04452D+00 1.69763D+02
35 -1.68027D+01 -1.28999D+01 1.77895D+01 9.06313D+01 1.13736D+02
36 2.39608D+00 1.75178D+00 -2.59776D+00 -1.02095D+02 -8.27907D+01 1.51923D+02
37 -1.29214D-01 3.84606D+00 8.40458D+00 -9.01007D-01 1.07407D+01 1.68344D+01 6.29165D+01
38 5.18596D+00 -1.38733D+01 -2.26561D+01 -2.70022D+00 7.98617D+00 1.36429D+01 -1.82158D+01 1.25939D+02
39 4.62082D-01 3.41534D+00 8.66813D+00 6.44774D+00 -1.05107D+01 -1.69725D+01 -2.76594D+01 1.29483D+02 2.51265D+02
40 -4.51534D-03 3.01551D-02 -1.47907D-02 1.73442D-01 1.27484D-01 -1.79255D-01 3.01559D-01 1.36319D-01 4.34950D-01 5.27639D+01
41 -8.08459D-02 1.94435D-01 -3.43136D-02 6.04818D-01 4.42110D-01 -4.75789D-01 -6.73205D-02 5.24371D-01 8.40882D-01 4.45692D+01
42 5.05345D-02 9.64407D-03 5.28472D-02 4.34510D-01 1.16795D-01 4.22908D-02 -7.92872D-02 1.49548D-01 2.39524D-01 2.10976D+01
43 -1.08073D-01 5.25679D-03 -6.61719D-02 -1.77112D-01 -1.39346D-01 1.58965D-01 1.26954D-03 -1.52216D-01 -2.06778D-01 -5.04256D-01
44 9.55396D-02 8.47647D-03 5.06032D-02 -4.30927D-02 -6.37904D-02 4.79815D-02 3.91764D-02 -7.70063D-02 -5.72479D-02 -8.58692D-01
45 -1.30632D-01 6.03814D-02 -5.97133D-02 -1.52309D-01 -1.39345D-01 7.95196D-02 -2.55298D-03 -1.43802D-01 -2.08807D-01 1.92280D+00
46 -3.27993D-02 -4.66544D-02 -2.43157D-02 -4.45616D-02 -8.82482D-02 1.15994D-01 1.02796D-01 -1.50895D-01 -1.51985D-01 -8.47231D-03
47 8.69346D-02 7.57895D-02 3.81434D-02 4.99368D-02 -1.04394D-02 1.87392D-02 5.37401D-02 -3.73827D-02 3.71296D-02 -2.21059D-02
48 -1.64576D-02 1.88928D-02 -8.90249D-03 -1.18637D-01 -1.54753D-01 2.05166D-01 4.94611D-02 -8.08826D-02 -1.70501D-01 3.38352D-02
49 -9.75752D-03 -4.65779D-02 -9.24489D-04 -1.95373D-02 2.56697D-02 -5.36653D-02 -3.42059D-02 -6.87561D-03 -2.42574D-02 -2.43114D-01
50 2.35926D-02 8.33958D-03 9.41522D-03 -5.07966D-02 -9.29336D-02 1.08034D-01 9.50473D-02 -1.07697D-01 -1.48908D-01 2.39594D-01
51 -4.56994D-02 -2.02228D-02 -2.22093D-02 -3.10019D-02 6.46278D-02 -8.25117D-02 -8.11950D-02 6.80384D-02 8.46518D-02 -7.26956D-02
41 42 43 44 45 46 47 48 49 50
----- ----- ----- ----- -----
41 3.35294D+02
42 4.02162D+01 3.75497D+01
43 -1.42668D-02 1.96325D+00 2.27148D+02
44 7.42405D-01 -3.74745D-01 6.97590D+01 8.30635D+01
45 7.66008D-03 -2.13239D+00 1.45072D+02 5.08403D+01 1.19366D+02
46 -1.34915D-02 2.19126D-02 8.59528D-02 -1.32347D+00 -1.00835D+00 5.09481D+01
47 -2.35730D-01 -2.24880D-02 -4.63611D-01 -4.57888D-01 -3.71819D-01 4.30405D+01 3.34580D+02
48 2.48218D-01 -1.86491D-02 -9.61784D-01 -7.64198D-01 1.04365D+00 2.38217D+01 5.48234D+01 4.07470D+01
49 -7.50616D-03 4.06138D-03 1.39962D-01 1.05681D-01 1.41139D-01 -1.56961D-02 -4.62105D-01 -1.39169D-01 1.18484D+02
50 -1.75117D-01 -7.38159D-02 -5.35237D-01 2.13133D-01 9.05733D-01 -1.36168D-01 5.03025D-01 4.68419D-01 8.34233D+01 1.01454D+02
51 1.42669D-03 1.21186D-01 5.26214D-01 4.58038D-01 2.00831D-01 -2.84880D-01 -5.34818D-01 -6.79862D-01 -7.22749D+01 -7.67126D+01
51
----- ----- ----- ----- -----
51 6.06538D+01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -101.71 -76.89 -28.49 -17.32 8.48 16.37
1 0.08404 -0.06991 0.04551 -0.06852 -0.02066 0.01717
2 -0.00181 -0.03971 0.06479 0.02621 0.05552 0.02839
3 -0.15634 -0.04230 -0.00389 0.11027 -0.04866 -0.00367
4 -0.05313 -0.08386 0.06245 -0.04704 -0.01161 0.02439
5 0.01352 -0.04372 0.02711 0.02232 0.05978 0.01414
6 0.09939 -0.01493 -0.02471 0.07101 -0.06742 -0.01308
7 -0.00526 -0.07619 0.03715 -0.03145 -0.01579 -0.00398
8 0.00837 -0.04383 0.00363 0.01957 0.06267 0.00835
9 0.01787 -0.02425 -0.03520 0.04345 -0.05313 0.01532
10 0.01084 -0.08483 0.06192 0.00087 -0.01351 0.00332
11 0.00709 -0.03709 -0.02960 0.01693 0.06773 -0.00215
12 -0.00502 -0.01602 -0.05508 -0.00391 -0.05896 0.00893
13 0.01632 -0.07603 0.04016 0.01634 -0.01834 -0.02107
14 0.00677 -0.03166 -0.05627 0.01482 0.07176 -0.01061
15 -0.01456 -0.02275 -0.06416 -0.03200 -0.04356 0.03420
16 0.01435 -0.05753 -0.00794 -0.00161 -0.02536 -0.05425
17 0.00744 -0.03305 -0.04928 0.01497 0.06969 -0.00976
18 -0.01291 -0.03324 -0.05392 -0.01406 -0.02393 0.06635
19 0.00833 -0.05024 -0.03199 -0.03294 -0.02658 -0.06242
20 0.00907 -0.03934 -0.01648 0.01757 0.06455 0.00007
21 -0.00548 -0.03970 -0.03570 0.03143 -0.01970 0.07307
22 -0.01002 -0.05990 -0.01133 -0.05053 -0.02099 -0.03825
23 0.00779 -0.04468 0.01227 0.01995 0.06086 0.01049
24 0.02515 -0.03338 -0.02498 0.06492 -0.03653 0.04775
25 -0.03682 -0.05671 -0.03409 -0.08039 -0.01873 -0.04531
26 0.00413 -0.04761 0.04214 0.02201 0.05612 0.01971
27 0.06623 -0.03502 -0.00797 0.11015 -0.03606 0.05359
28 0.00691 -0.04334 -0.03682 0.01453 -0.02982 -0.08579
29 0.00179 -0.01463 -0.08245 0.01082 0.07263 -0.02585
30 -0.00900 -0.02444 -0.06273 -0.05347 -0.00828 0.09780
31 0.07507 -0.06771 0.06988 -0.06849 -0.02010 0.03791
32 -0.00297 -0.03719 0.07578 0.02723 0.05388 0.03188
33 -0.14664 -0.03750 0.00524 0.11573 -0.05533 -0.02253
34 -0.00508 -0.08225 0.04103 -0.05225 -0.01403 0.00832
35 -0.10097 -0.04816 0.08283 0.03497 0.06522 0.05628
36 -0.34433 -0.06285 0.00607 0.13562 -0.03299 0.00945
37 0.29258 -0.05127 0.01310 -0.10031 -0.03398 0.00130
38 0.08927 -0.02614 0.06511 0.01927 0.04412 0.00759
39 -0.18893 -0.04888 -0.00839 0.11051 -0.04319 0.00714
40 0.00914 -0.09698 0.09775 0.01286 -0.00905 0.02863
41 0.00688 -0.03754 -0.03474 0.01692 0.06935 -0.00301
42 0.00009 -0.00762 -0.06195 -0.01630 -0.07316 -0.01591
43 0.02137 -0.08298 0.05891 0.04095 -0.01687 -0.01506
44 0.00677 -0.02643 -0.08121 0.01322 0.07669 -0.01759
45 -0.02177 -0.01571 -0.07738 -0.06627 -0.04813 0.02898
46 -0.00087 -0.03991 -0.06881 -0.04780 -0.03044 -0.08684
47 0.00858 -0.03981 -0.01190 0.01739 0.06248 -0.00050
48 0.00507 -0.04649 -0.02861 0.04496 -0.00615 0.09665
49 0.00287 -0.03499 -0.05268 0.03396 -0.03528 -0.10693
50 0.01799 -0.02802 -0.05327 0.01784 0.07657 0.01277
51 0.00591 -0.02996 -0.04726 -0.01959 -0.01057 0.11804
7 8 9 10 11 12
Frequency 41.96 97.52 128.54 172.15 183.69 198.85
1 0.00594 0.04413 0.00995 -0.00234 0.00525 0.02360
2 0.06330 0.02341 -0.00166 0.01383 0.01523 0.12514
3 0.03827 -0.05332 -0.01805 0.00668 -0.01720 0.01626
4 -0.02398 0.06454 0.01591 0.01295 -0.03268 0.02609
5 0.04824 0.00272 -0.00478 0.00354 0.00567 0.01140
6 0.10008 -0.08678 -0.02587 -0.01900 0.05687 0.03178
7 -0.01806 -0.00940 -0.00956 0.00908 -0.01793 -0.00996
8 0.03211 0.00067 -0.00032 0.00137 -0.00255 -0.03717
9 0.05437 0.01763 0.01506 -0.01731 0.02267 -0.01259
10 -0.03999 -0.04538 -0.02200 -0.02478 0.00989 -0.00820
11 0.00801 -0.00497 0.00630 0.00248 -0.00336 -0.05350
12 0.10058 0.07392 0.03488 0.03466 -0.01840 -0.01447
13 -0.04365 -0.05931 -0.01446 -0.01740 0.02227 -0.02232
14 -0.00907 -0.00919 0.00912 0.00523 -0.00101 -0.05842
15 0.07884 0.09046 0.02192 0.02688 -0.03602 -0.02117
16 -0.02465 -0.03585 -0.00356 0.04993 -0.00303 -0.02426
17 -0.00077 -0.00633 0.00798 0.00922 -0.00304 -0.05591
18 0.00573 0.04459 0.01180 -0.07287 0.00605 -0.01867
19 0.00133 -0.03074 -0.00703 0.09858 -0.02379 -0.02602
20 0.02413 -0.00286 0.00546 0.01152 -0.00441 -0.05440
21 -0.04789 0.03529 0.01623 -0.14696 0.03919 -0.02827
22 0.00799 -0.02883 -0.00569 0.01809 -0.00267 -0.02891
23 0.04098 0.00122 0.00036 0.00143 -0.00332 -0.03301
24 -0.03129 0.03837 0.01044 -0.02597 0.00312 -0.02628
25 0.03457 -0.03255 0.00394 -0.05669 0.03401 -0.04315
26 0.06305 0.00672 0.00127 -0.00775 -0.00941 0.00197
27 -0.08563 0.04133 -0.00700 0.09465 -0.05092 -0.02344
28 -0.03469 0.03798 0.00269 -0.01945 0.00364 0.06453
29 -0.02284 0.01566 -0.01967 -0.00711 0.00081 0.06409
30 -0.01739 -0.06299 -0.04908 0.03407 0.00190 0.04890
31 -0.00407 0.10653 0.03187 0.09410 0.25461 0.07669
32 0.06908 0.02652 -0.00144 0.01267 0.00790 0.15917
33 0.08295 -0.14290 -0.05302 -0.15876 -0.46414 0.08223
34 -0.00857 0.01506 -0.00050 -0.05736 -0.19852 -0.01026
35 0.01238 0.13185 0.03777 0.19206 0.45705 0.12008
36 -0.02084 0.00635 0.00379 0.09782 0.13671 -0.02484
37 0.05299 -0.00462 -0.00271 -0.05716 -0.02452 -0.00570
38 0.11906 -0.07273 -0.03930 -0.15412 -0.40921 0.18600
39 0.00962 0.00117 0.00451 0.10640 0.25047 -0.02763
40 -0.05672 -0.04481 -0.02574 -0.06421 0.02021 -0.00388
41 0.00279 -0.00567 0.00759 0.00110 -0.00280 -0.05629
42 0.15895 0.07906 0.03124 0.08932 -0.03455 -0.00902
43 -0.06237 -0.07201 -0.00003 -0.06940 0.04376 -0.02433
44 -0.02912 -0.01339 0.00482 0.00190 0.00304 -0.06873
45 0.11681 0.11177 0.00112 0.10305 -0.06891 -0.01368
46 0.01837 -0.01593 0.00681 0.13121 -0.03605 -0.03595
47 0.03200 0.00060 0.00466 0.01454 -0.00558 -0.05364
48 -0.10397 0.00326 0.01398 -0.19088 0.05551 -0.02526
49 -0.04457 0.07205 0.15596 -0.08365 0.00105 0.15156
50 -0.04308 -0.18327 0.47173 0.06769 -0.02369 0.05015
51 -0.05503 -0.26497 0.76449 0.04250 -0.03259 0.14763
13 14 15 16 17 18
Frequency 288.11 320.84 336.70 398.41 459.64 486.56
1 0.00373 -0.07387 -0.06306 0.03222 -0.00795 -0.06356
2 0.13257 0.04008 0.03433 -0.05834 0.00399 0.03233
3 -0.00129 -0.05770 -0.01309 0.01827 -0.01229 -0.03514
4 0.00860 -0.04376 -0.06851 0.01570 0.00268 -0.04133
5 0.02524 -0.01585 0.02505 0.14180 0.01488 0.03228
6 -0.00447 -0.07082 0.01734 -0.00652 -0.02788 -0.02939
7 -0.04292 -0.05575 0.04493 -0.03761 -0.08145 0.02854
8 -0.02148 0.02209 0.02600 0.07283 0.01600 0.05616
9 -0.00050 0.04926 -0.11535 -0.01425 0.12734 -0.00250
10 -0.04547 -0.04476 0.03615 -0.02804 0.06661 0.02191
11 0.00563 0.00881 0.00699 -0.00553 0.00247 -0.00339
12 -0.00491 0.04172 -0.08469 0.01795 -0.08372 0.04756
13 0.01331 0.02609 -0.05632 -0.01837 -0.02234 -0.00361
14 0.06051 -0.00008 -0.00027 -0.02584 -0.02052 -0.08520
15 -0.01007 -0.04652 0.08334 -0.03002 0.02997 -0.02722
16 0.04236 0.06136 -0.03354 -0.00546 -0.03499 -0.01628
17 0.04687 -0.01533 -0.01524 -0.02969 -0.02070 -0.07408
18 0.00916 -0.03419 0.10491 -0.03200 0.04375 -0.03223
19 0.03810 0.00687 0.02421 -0.04010 0.04418 -0.00985
20 0.02093 0.00213 0.01284 0.03558 0.00387 -0.04942
21 0.04153 0.02333 -0.00123 -0.00855 -0.07856 0.00797
22 -0.00554 -0.00224 0.03750 -0.04371 -0.04340 0.08163
23 -0.04073 0.02788 0.01707 0.04799 0.00766 0.02806
24 0.00912 0.03840 -0.04243 -0.02111 0.08318 0.03214
25 0.04023 0.01139 -0.00153 -0.00606 0.03375 0.10286
26 -0.14841 0.08687 0.00019 -0.08785 -0.01920 -0.03732
27 0.00828 -0.01051 0.03122 -0.00677 -0.01457 0.07020
28 -0.01879 0.06018 0.04267 0.04479 -0.00282 -0.03729
29 -0.03244 -0.06795 -0.05052 -0.02952 0.00466 0.04502
30 -0.01280 0.04439 -0.00037 0.02876 -0.00146 -0.01664
31 0.03253 -0.03602 -0.03421 -0.13221 -0.02852 -0.05969
32 0.15902 0.06617 0.03983 -0.13790 -0.00166 0.03593
33 0.07661 -0.00699 -0.03494 -0.06058 -0.00312 -0.02423
34 -0.01336 -0.08418 -0.08844 0.13126 0.01114 -0.06196
35 0.10602 0.04356 0.06221 -0.12858 -0.01189 0.02772
36 -0.03949 -0.06768 -0.01724 0.07057 -0.00428 -0.03724
37 -0.02668 -0.10990 -0.05664 0.11455 -0.01079 -0.06495
38 0.20266 0.08056 0.01789 -0.12470 0.00840 0.04069
39 -0.05360 -0.08776 -0.00210 0.07054 -0.01590 -0.04156
40 -0.08526 -0.02460 0.04882 0.00140 0.23377 0.07618
41 0.01556 0.00403 0.00437 -0.01548 0.00599 -0.02703
42 -0.03016 0.05687 -0.07424 0.06564 -0.29571 0.15426
43 0.01216 0.04040 -0.09287 -0.01567 0.00230 0.00098
44 0.10854 0.02779 0.02554 -0.02273 -0.02711 -0.14755
45 -0.03414 -0.08082 0.12260 -0.03559 -0.00169 -0.00121
46 0.07277 -0.01230 0.00330 -0.11004 0.16101 -0.11274
47 0.01211 0.00784 0.01506 0.04937 0.02776 -0.02940
48 0.05835 0.00790 0.00607 -0.02123 -0.30081 -0.00014
49 -0.09140 -0.01478 0.11452 0.04628 0.05844 0.01679
50 0.00503 -0.03529 -0.07468 -0.02566 -0.03589 0.01724
51 -0.06473 -0.01759 0.06609 0.03355 0.02988 0.02290
19 20 21 22 23 24
Frequency 591.66 607.74 665.29 706.78 716.51 756.03
1 -0.05893 -0.02241 0.01656 0.00345 -0.04840 0.00527
2 0.00670 0.00343 0.00736 -0.00019 0.00598 -0.00051
3 -0.03400 -0.00964 0.00890 0.00238 -0.02639 -0.00033
4 -0.02115 -0.01477 0.00542 -0.00088 -0.01204 0.00864
5 -0.02231 -0.00632 -0.10063 -0.00546 0.08062 0.00110
6 -0.02286 0.00412 0.00851 0.00353 -0.01453 -0.01417
7 0.01574 0.02984 0.04823 0.02912 0.04304 -0.08103
8 0.00052 0.00135 0.02745 0.00016 0.01682 -0.00180
9 0.01799 -0.02599 0.03653 -0.04202 0.03813 0.11310
10 0.06895 0.06591 0.04339 0.00205 0.05851 0.02711
11 -0.06314 -0.01678 0.13618 0.01262 0.09790 -0.00615
12 0.07357 -0.03749 0.02788 -0.00720 0.04226 -0.05666
13 0.14110 -0.02286 -0.03938 0.06572 0.04435 0.01885
14 -0.03285 -0.01951 0.02887 0.01170 0.03264 0.00343
15 0.03914 0.11443 -0.01614 -0.10957 0.02690 -0.02178
16 -0.00601 0.09723 -0.08424 -0.03829 -0.01482 0.01106
17 0.00187 0.00746 0.02115 0.00010 0.02829 0.00025
18 0.05469 -0.14527 -0.05394 0.04585 -0.00262 -0.00472
19 -0.00631 -0.04602 -0.07897 -0.00554 0.00598 0.00018
20 0.10330 0.02274 0.01674 0.00029 -0.14302 0.00311
21 -0.02477 0.05623 -0.05289 0.00101 0.00325 0.01152
22 -0.04829 -0.06745 -0.00168 -0.05247 -0.01156 0.07222
23 0.03434 0.00677 0.03977 -0.00119 -0.10786 0.00332
24 -0.06262 0.06388 -0.01745 0.08353 -0.02176 -0.11344
25 -0.05817 0.00240 0.00918 0.01336 -0.05980 -0.01528
26 -0.05414 -0.01747 -0.06674 -0.00106 -0.00708 0.00268
27 -0.02730 -0.03837 0.00683 -0.01663 -0.03468 0.02490
28 -0.00560 0.00199 0.02904 0.00078 0.00181 -0.00193
29 0.01720 0.00604 -0.02633 -0.00427 -0.00554 -0.00013
30 -0.00060 0.00344 0.01701 0.00005 0.00015 -0.00488
31 -0.01972 -0.00734 0.12370 0.01000 -0.12054 -0.00477
32 0.02616 0.01046 0.05945 0.00282 -0.02824 -0.00429
33 -0.01100 -0.00157 0.06432 0.00468 -0.06405 -0.00072
34 -0.07332 -0.03252 -0.05057 -0.00441 -0.00282 0.01524
35 0.02061 0.00993 0.05248 0.00337 -0.02561 -0.00725
36 -0.04007 -0.01564 -0.02576 -0.00208 -0.00416 0.00401
37 -0.07791 -0.02458 -0.04090 0.00395 -0.00775 0.00399
38 0.02337 0.00818 0.05566 0.00281 -0.02521 -0.00024
39 -0.04641 -0.01221 -0.03105 0.00051 -0.00000 -0.00100
40 0.06569 0.06969 0.05611 -0.20555 0.05545 -0.03182
41 -0.06423 -0.01735 0.13344 0.00308 0.09997 -0.00771
42 0.10528 -0.02984 0.02141 0.29910 0.04406 0.02432
43 0.17566 -0.14672 0.00412 -0.32717 0.06565 -0.31767
44 -0.06009 -0.05122 -0.08790 -0.02172 -0.06478 -0.01080
45 0.00594 0.30969 -0.01367 0.47193 0.05178 0.46759
46 -0.01510 -0.02789 -0.17132 0.18577 0.14644 -0.19353
47 0.09850 0.02702 0.02882 0.02676 -0.17695 -0.02458
48 0.00151 0.01382 -0.02959 -0.29769 0.05158 0.31999
49 0.06658 -0.11716 0.04830 0.07143 -0.02600 0.04756
50 -0.04154 0.11140 -0.04899 -0.05237 0.01400 -0.03331
51 0.02177 -0.02024 0.01320 0.03479 -0.01213 0.02483
25 26 27 28 29 30
Frequency 838.50 886.12 904.25 918.12 1033.86 1090.26
1 -0.00348 -0.00322 0.00276 0.02864 -0.13789 -0.01719
2 0.00093 -0.00081 0.00052 -0.00078 -0.00873 -0.00275
3 -0.00158 -0.00007 0.00158 0.01592 -0.07052 -0.00886
4 -0.00063 -0.00532 -0.00016 -0.01302 0.11772 0.01901
5 0.00720 0.00248 0.00148 -0.03836 0.03590 0.00562
6 0.00135 0.01059 0.00063 -0.00362 0.06017 0.01018
7 0.02219 0.02348 -0.00552 0.00239 0.06449 0.00290
8 -0.00320 -0.00280 -0.00441 0.06991 -0.08616 -0.02964
9 -0.03271 -0.03783 -0.00347 -0.00361 0.04272 0.00244
10 -0.01455 -0.07176 -0.00584 0.01058 0.01205 -0.02157
11 0.00594 -0.00918 0.02375 0.08778 0.00880 0.05864
12 0.02030 0.10445 -0.00280 0.02325 0.00729 -0.01235
13 0.01140 0.03982 -0.00114 -0.07658 -0.08215 0.06184
14 0.01016 0.00530 0.02535 -0.05796 -0.00732 0.04493
15 -0.00832 -0.04009 0.01780 -0.06074 -0.05507 0.04193
16 -0.00347 -0.00730 0.05351 0.11271 0.00472 0.07815
17 -0.00301 0.00781 -0.01611 -0.09312 -0.00240 -0.12196
18 0.01625 -0.00935 -0.05784 0.07018 0.00244 0.05024
19 0.07492 -0.01834 -0.00479 0.06972 0.00740 -0.03608
20 0.00140 -0.00152 0.00497 0.02800 0.07308 -0.04720
21 -0.11090 0.01600 0.03579 0.04675 0.01087 -0.02425
22 -0.06463 0.01382 0.00884 -0.01983 0.01436 -0.00168
23 -0.01347 0.00154 -0.00634 -0.00248 -0.01468 0.03898
24 0.10844 -0.01919 -0.01011 -0.01349 0.00494 -0.00333
25 0.01622 0.00259 -0.00682 -0.06898 -0.00723 -0.00443
26 0.00363 0.00123 0.00265 -0.02226 -0.00173 -0.00813
27 -0.03112 0.00957 -0.00018 -0.04416 -0.00419 -0.00235
28 -0.00792 0.00123 -0.03849 -0.01439 0.00132 -0.00642
29 0.00048 -0.00133 0.00235 0.01375 -0.00207 0.01097
30 -0.00182 0.00036 0.00490 -0.00928 0.00083 -0.00550
31 -0.01240 -0.00036 -0.00191 0.07540 -0.11760 -0.01696
32 -0.00273 0.00002 -0.00179 0.02204 -0.00926 -0.00353
33 -0.00258 -0.00053 -0.00214 0.03942 -0.06245 -0.00968
34 0.00396 -0.00530 0.00650 0.00219 -0.07903 -0.00678
35 -0.00169 0.00214 -0.00233 0.01947 -0.04602 -0.00740
36 0.00446 0.00029 0.00422 0.00355 -0.05147 -0.00130
37 -0.00219 -0.00271 0.00812 0.00653 -0.06434 -0.00260
38 -0.00429 -0.00008 -0.00264 0.01902 -0.04326 -0.00731
39 0.00250 -0.00019 0.00370 0.00057 -0.02966 -0.00401
40 0.02527 0.40323 -0.04148 0.23157 -0.01262 -0.35558
41 0.01086 0.02315 0.03148 0.04547 0.00996 0.14374
42 -0.06413 -0.67031 -0.01359 0.08200 -0.01525 -0.22131
43 -0.04072 -0.16099 0.04225 -0.11341 -0.09740 0.04407
44 0.00961 -0.02063 0.05872 -0.00228 0.01658 0.13773
45 0.06641 0.26139 -0.06131 -0.03260 -0.05208 0.03464
46 -0.37384 0.04996 0.09702 0.07452 -0.00775 -0.41114
47 -0.05852 0.00768 0.01478 0.02152 0.07945 0.05190
48 0.58382 -0.08722 -0.09201 0.05037 -0.00337 -0.27397
49 0.13730 0.01397 0.65532 -0.05468 0.00235 -0.07313
50 -0.12023 -0.01028 -0.56376 0.03936 -0.00813 0.06582
51 0.04428 0.00632 0.22588 -0.02439 -0.00450 -0.02090
31 32 33 34 35 36
Frequency 1120.21 1167.06 1174.22 1225.16 1240.43 1298.57
1 -0.03462 -0.06030 -0.03137 0.01862 0.05631 0.00400
2 -0.03440 -0.00415 -0.08739 -0.06394 -0.05662 -0.02110
3 -0.01397 0.10271 -0.03311 0.01706 0.03791 0.00374
4 0.04130 0.03461 0.06330 -0.01512 -0.07385 -0.00053
5 -0.01159 -0.00447 0.01341 0.05219 0.07184 0.02084
6 0.02188 -0.03908 0.04377 -0.01275 -0.04853 -0.00156
7 0.00385 -0.00855 -0.03712 -0.00122 0.08472 -0.05243
8 0.07007 0.01894 0.08726 0.00785 -0.10203 -0.08338
9 0.00289 -0.00747 -0.02039 0.00190 0.05605 -0.03406
10 0.01650 -0.00894 -0.04267 -0.02403 0.04389 0.02906
11 -0.07790 0.00127 0.00890 0.01313 -0.01355 -0.01219
12 0.00924 -0.00556 -0.03008 -0.01515 0.02948 0.01766
13 -0.00797 0.00616 0.02782 0.01096 -0.03999 -0.03166
14 0.07172 -0.00701 -0.03029 -0.02522 0.01965 0.07805
15 -0.00281 0.00482 0.01770 0.00586 -0.02493 -0.01777
16 0.01176 -0.00137 -0.00629 0.02719 -0.02129 -0.00295
17 0.00825 0.00267 0.00465 0.03488 -0.04767 0.03616
18 0.00598 -0.00075 -0.00371 0.01773 -0.01521 0.00059
19 -0.02149 0.00493 0.02281 -0.05034 0.02214 0.08686
20 -0.09514 -0.00559 -0.02732 0.06578 0.01236 -0.05669
21 -0.01906 0.00139 0.01143 -0.02720 0.01453 0.05195
22 -0.01484 -0.00135 -0.01726 0.04234 -0.03634 0.00257
23 0.05796 0.00677 0.03468 -0.16361 0.05124 0.07563
24 -0.00615 0.00069 -0.00683 0.01921 -0.02204 0.00283
25 -0.00654 -0.00075 0.00006 0.00553 0.00880 -0.02277
26 -0.01839 -0.00145 -0.00862 0.01873 -0.00115 -0.00555
27 -0.00503 -0.00193 -0.00078 0.00419 0.00556 -0.01432
28 -0.00282 -0.00005 -0.00072 0.00089 0.00026 -0.00227
29 0.00006 0.00003 0.00049 -0.00058 0.00037 -0.00185
30 -0.00147 -0.00001 -0.00029 0.00121 -0.00043 -0.00072
31 0.14854 0.14631 0.33614 0.26540 0.18101 0.07622
32 0.04711 0.00299 0.09748 0.05706 0.01605 0.01506
33 0.07243 -0.20153 0.21833 0.12831 0.07510 0.04002
34 -0.10755 -0.43380 -0.15464 -0.17644 -0.20490 -0.05261
35 0.04084 -0.11194 0.14170 0.12486 0.14612 0.03239
36 -0.03972 -0.40599 0.00816 -0.04413 -0.07313 -0.01436
37 -0.06332 0.55385 -0.24148 -0.09904 -0.12987 -0.03503
38 0.04493 0.11227 0.10681 0.13227 0.16083 0.03331
39 -0.06274 0.11255 -0.17373 -0.12034 -0.12953 -0.03569
40 0.29835 -0.04245 -0.24279 0.18124 -0.16747 0.24635
41 -0.14437 0.01167 0.06053 -0.03756 0.03294 -0.06681
42 0.18089 -0.03528 -0.14287 0.12080 -0.11157 0.15107
43 -0.15417 0.02378 0.10946 -0.00738 -0.08436 0.11318
44 0.56456 -0.06411 -0.29703 0.04449 0.15928 -0.44077
45 -0.06717 0.01140 0.04972 -0.00433 -0.04513 0.05724
46 -0.05371 0.03449 0.21702 -0.31981 0.15684 -0.35011
47 -0.09002 -0.01458 -0.08181 0.14337 -0.02672 0.06301
48 -0.04361 0.02538 0.13988 -0.20410 0.10700 -0.22161
49 0.01154 0.00158 0.00460 0.01141 -0.01372 0.02144
50 -0.00953 -0.00127 -0.00537 -0.00862 0.01426 -0.01883
51 0.00656 0.00066 0.00042 0.00755 -0.00549 0.00281
37 38 39 40 41 42
Frequency 1354.85 1441.34 1471.63 1482.38 1495.87 1529.03
1 -0.00614 0.02494 -0.02691 0.05629 0.04905 0.00435
2 -0.01816 0.00044 -0.00126 -0.01704 0.04285 -0.01280
3 0.00030 0.01815 0.05293 0.02109 0.02721 0.00538
4 0.02975 0.00583 0.00076 0.03468 0.00723 -0.01041
5 0.01187 -0.00853 -0.00439 -0.02236 0.01377 0.01073
6 0.01680 0.00414 0.01088 0.01954 0.00416 -0.00641
7 -0.10337 0.05120 -0.00541 -0.01928 0.00470 0.05150
8 -0.09293 -0.00396 0.01022 0.03984 -0.00703 -0.03140
9 -0.06835 0.03206 -0.00340 -0.01271 0.00346 0.03367
10 -0.00061 -0.04208 0.00538 -0.00351 -0.03145 -0.09264
11 0.08818 -0.01053 0.00010 0.01045 0.01080 -0.00032
12 0.00164 -0.02769 0.00330 -0.00218 -0.02005 -0.06040
13 0.04747 -0.02706 0.00298 0.02200 0.01720 0.02756
14 0.03406 0.00185 -0.00388 -0.02551 -0.00447 0.03184
15 0.03264 -0.01780 0.00177 0.01367 0.01096 0.01948
16 -0.02069 0.11454 -0.01731 -0.05955 -0.00466 0.01174
17 -0.10499 0.06098 -0.00377 -0.00905 -0.00759 -0.03068
18 -0.01539 0.07356 -0.01103 -0.03770 -0.00325 0.00609
19 -0.03226 -0.07928 0.01919 0.06824 -0.00507 -0.06002
20 0.03258 -0.03782 0.00289 0.00506 0.00070 0.00862
21 -0.01864 -0.05261 0.01272 0.04315 -0.00307 -0.03685
22 -0.04345 -0.09920 0.00131 0.00611 0.02842 0.13349
23 -0.00775 0.01678 -0.00657 -0.01419 0.01496 0.06440
24 -0.02814 -0.06220 0.00134 0.00370 0.01860 0.08697
25 0.05327 0.05967 -0.00270 -0.01457 -0.01636 -0.07256
26 0.02428 0.00986 0.00069 0.00029 -0.00744 -0.03449
27 0.03478 0.03807 -0.00365 -0.00911 -0.01091 -0.04743
28 0.00189 -0.00428 0.00044 0.00126 0.00014 0.00023
29 0.00339 0.00020 -0.00012 -0.00025 0.00035 0.00114
30 -0.00022 -0.00137 0.00012 0.00039 0.00008 0.00002
31 0.00187 -0.22500 0.28761 -0.53802 0.03746 -0.08494
32 -0.01695 -0.12239 -0.03815 -0.25413 0.01279 -0.05174
33 -0.01624 -0.17915 -0.65289 -0.17258 -0.01255 -0.07234
34 -0.03657 -0.09475 0.28352 -0.29882 -0.15407 -0.00451
35 0.03000 0.07102 -0.29618 0.31055 -0.37587 0.13111
36 0.00781 -0.05178 0.11273 -0.10081 -0.51447 0.10014
37 -0.00395 -0.12931 -0.23945 -0.18403 -0.55268 0.06318
38 0.04225 0.11800 0.36185 0.21745 -0.33317 0.15128
39 -0.03784 -0.08163 -0.22242 -0.15036 0.15627 -0.08214
40 0.32836 0.10237 -0.02290 -0.03336 0.06196 0.17850
41 0.00950 -0.05353 0.00781 0.02119 -0.01211 -0.07099
42 0.21152 0.06561 -0.01320 -0.02065 0.03982 0.11323
43 0.04699 0.04968 -0.00952 -0.02466 0.01683 0.07450
44 0.07773 -0.26386 0.03770 0.13612 0.00159 -0.11713
45 0.03602 0.02049 -0.00469 -0.01191 0.01166 0.04502
46 0.24555 0.04196 -0.03221 -0.10924 0.03189 0.18154
47 -0.04601 -0.08365 0.01851 0.05957 -0.00729 -0.05202
48 0.15983 0.01847 -0.01826 -0.06375 0.01908 0.10738
49 -0.04834 0.03434 -0.00257 -0.00508 -0.00141 -0.00924
50 0.04013 -0.03137 0.00275 0.00827 0.00288 0.00780
51 -0.01622 0.00932 -0.00047 0.00069 0.00037 -0.00260
43 44 45 46 47 48
Frequency 1541.05 1597.11 2619.07 3013.82 3076.46 3103.01
1 -0.00876 0.01819 0.00019 0.03658 -0.02545 -0.03351
2 -0.00603 -0.00943 0.00015 -0.03640 -0.07606 0.02842
3 -0.00377 0.01156 0.00016 0.01535 0.02375 0.07656
4 -0.00170 0.00678 -0.00024 0.00334 -0.00106 0.00063
5 0.01410 0.00808 0.00023 -0.00024 0.00009 -0.00005
6 -0.00150 0.00370 -0.00023 0.00191 -0.00064 -0.00001
7 -0.00361 -0.11067 0.00023 -0.00132 -0.00012 0.00011
8 -0.08512 -0.03134 -0.00082 0.00192 -0.00023 0.00014
9 -0.00336 -0.07140 0.00017 -0.00086 -0.00019 -0.00009
10 -0.04916 0.12333 -0.00048 -0.00000 0.00050 -0.00058
11 0.08580 -0.00538 0.00004 -0.00158 0.00596 -0.00427
12 -0.02953 0.07982 0.00008 -0.00010 0.00056 -0.00046
13 0.04606 -0.04008 0.00027 0.00045 -0.00118 0.00074
14 -0.17536 -0.02697 -0.00064 0.00025 -0.00050 0.00038
15 0.02330 -0.02767 -0.00014 0.00040 -0.00087 0.00053
16 0.00495 0.06196 -0.00074 0.00015 -0.00011 -0.00002
17 0.11085 0.05979 0.00161 0.00046 -0.00014 -0.00003
18 0.00701 0.04142 -0.00013 0.00009 -0.00007 -0.00002
19 0.02597 -0.08523 0.00051 -0.00011 0.00017 0.00003
20 -0.04461 -0.01202 -0.00064 0.00010 -0.00017 0.00010
21 0.01307 -0.05398 0.00045 -0.00008 0.00014 -0.00000
22 -0.01182 0.08272 -0.00040 0.00119 -0.00143 0.00022
23 0.08193 0.02106 0.00091 0.00003 -0.00007 -0.00007
24 -0.00447 0.05302 -0.00010 0.00078 -0.00089 0.00018
25 -0.00376 -0.02161 0.00009 -0.00070 0.00117 -0.00009
26 -0.00903 -0.00794 -0.00013 -0.00020 -0.00043 0.00031
27 -0.00276 -0.01403 0.00004 -0.00041 0.00044 -0.00052
28 -0.00167 -0.00068 0.02006 -0.00001 0.00005 -0.00003
29 -0.00064 -0.00099 0.01823 -0.00000 0.00000 -0.00001
30 -0.00015 0.00007 -0.01481 -0.00003 -0.00000 0.00001
31 0.06570 -0.06568 0.00001 -0.27640 -0.14152 0.02988
32 0.02919 -0.05020 -0.00027 0.78573 0.39985 -0.10642
33 0.03076 -0.04578 0.00003 -0.16789 -0.07763 0.03431
34 0.03106 -0.06926 -0.00073 -0.23495 0.50633 0.25360
35 0.00110 0.04950 -0.00028 -0.19162 0.37040 0.21553
36 0.04654 -0.04563 0.00046 0.21999 -0.47134 -0.22999
37 0.05555 -0.08797 0.00000 0.03991 -0.04506 0.10404
38 0.00349 0.06144 -0.00083 -0.16928 0.14420 -0.45311
39 -0.00172 -0.04260 -0.00148 -0.25406 0.28079 -0.70946
40 0.07701 -0.17756 -0.00011 0.00140 -0.00991 0.00756
41 0.05645 0.07969 -0.00140 0.01303 -0.06608 0.04905
42 0.05298 -0.11483 0.00026 0.00121 -0.00874 0.00653
43 -0.08069 -0.06264 0.00041 -0.00835 0.01742 -0.01032
44 0.26192 0.02972 -0.00025 -0.00349 0.00704 -0.00414
45 -0.04213 -0.03439 -0.00305 -0.00557 0.01220 -0.00702
46 -0.08180 0.10398 -0.00013 0.00035 -0.00068 0.00033
47 -0.01399 -0.06634 0.00257 -0.00081 0.00087 -0.00081
48 -0.04813 0.06039 -0.00158 0.00051 -0.00083 0.00009
49 0.03115 0.00965 -0.62801 0.00018 -0.00058 0.00060
50 -0.01694 -0.01460 -0.58678 0.00057 -0.00109 0.00080
51 0.01015 -0.00030 0.47240 -0.00037 0.00076 -0.00061
49 50 51
Frequency 3148.91 3168.40 3188.49
1 -0.00065 -0.00003 0.00051
2 -0.00627 -0.00052 0.00074
3 -0.00263 -0.00018 0.00027
4 -0.00044 -0.00002 -0.00028
5 0.00005 0.00007 0.00018
6 -0.00023 0.00001 -0.00019
7 0.00269 -0.00016 0.00140
8 -0.00162 -0.00018 0.00018
9 0.00162 -0.00015 0.00093
10 -0.01389 -0.00122 -0.00096
11 -0.07746 -0.00199 -0.01483
12 -0.01173 -0.00085 -0.00109
13 0.00837 0.01081 -0.06317
14 0.00475 0.00324 -0.02500
15 0.00589 0.00747 -0.04409
16 0.00002 -0.00294 -0.00151
17 -0.00076 -0.00033 0.00333
18 0.00001 -0.00190 -0.00089
19 -0.00081 0.01316 0.00319
20 -0.00396 0.07847 0.01207
21 -0.00094 0.01524 0.00303
22 -0.00114 0.00213 0.00052
23 0.00006 -0.00038 0.00013
24 -0.00070 0.00134 0.00033
25 0.00065 -0.00026 -0.00011
26 0.00013 -0.00015 -0.00009
27 0.00043 -0.00018 -0.00007
28 -0.00001 0.00014 0.00005
29 0.00004 -0.00009 -0.00009
30 0.00003 0.00002 0.00003
31 -0.00811 -0.00043 -0.00085
32 0.02309 0.00075 0.00143
33 -0.00513 -0.00026 -0.00051
34 0.02765 0.00275 -0.00645
35 0.01866 0.00210 -0.00443
36 -0.02535 -0.00276 0.00588
37 -0.00905 -0.00098 0.00113
38 0.03775 0.00367 -0.00488
39 0.06314 0.00577 -0.00873
40 0.14863 0.00494 0.02094
41 0.91833 0.02771 0.14933
42 0.12951 0.00421 0.01887
43 -0.11348 -0.12047 0.72667
44 -0.04737 -0.04588 0.28039
45 -0.07980 -0.08442 0.50741
46 0.00822 -0.14375 -0.02391
47 0.05139 -0.91470 -0.14338
48 0.01032 -0.17215 -0.02719
49 -0.00096 0.00009 0.00052
50 -0.00067 -0.00220 -0.00145
51 0.00016 0.00224 0.00266
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -101.708 || 0.186 0.084 -0.298
2 -76.891 || -0.173 -0.047 -0.036
3 -28.493 || 0.090 0.063 0.208
4 -17.317 || 0.212 -0.113 -0.165
5 8.477 || 0.075 -0.335 0.156
6 16.370 || 0.168 0.046 -0.234
7 41.958 || 0.015 -0.080 0.060
8 97.520 || -0.090 0.129 0.208
9 128.542 || -0.141 0.507 0.294
10 172.152 || -0.029 0.063 -0.087
11 183.690 || 0.119 -0.006 -0.050
12 198.854 || 0.020 0.206 0.062
13 288.110 || -0.152 0.459 -0.077
14 320.838 || 0.259 0.200 0.100
15 336.697 || -0.094 -0.016 -0.164
16 398.407 || 0.227 -0.198 0.209
17 459.643 || 0.131 -0.050 -0.197
18 486.560 || -0.418 -0.108 -0.146
19 591.662 || 0.102 0.164 0.102
20 607.743 || -0.125 0.072 0.237
21 665.294 || -0.149 0.624 -0.059
22 706.781 || -0.445 -0.042 0.481
23 716.506 || 0.030 -0.337 -0.012
24 756.029 || -0.420 -0.081 0.547
25 838.497 || -0.496 -0.079 0.628
26 886.116 || 0.066 -0.015 -0.508
27 904.247 || -0.196 -0.035 -0.030
28 918.122 || 0.616 0.273 0.300
29 1033.864 || -0.056 -0.168 0.077
30 1090.265 || 0.167 -0.180 0.065
31 1120.210 || -0.760 0.817 -0.452
32 1167.063 || -0.259 0.136 -0.008
33 1174.223 || -1.735 0.721 -1.066
34 1225.161 || 0.266 -0.134 0.176
35 1240.431 || 1.526 -1.883 0.900
36 1298.567 || 0.701 -0.431 0.415
37 1354.848 || -0.563 -0.432 -0.409
38 1441.340 || -1.073 -0.192 -0.714
39 1471.627 || -0.157 0.060 -0.463
40 1482.379 || -0.830 0.157 -0.468
41 1495.867 || 1.146 -0.545 0.701
42 1529.033 || 2.711 0.097 1.775
43 1541.054 || 0.257 0.466 0.213
44 1597.107 || 1.439 0.861 0.893
45 2619.075 || -0.125 0.840 -0.456
46 3013.815 || 1.367 -1.634 0.678
47 3076.461 || -0.499 -0.727 0.220
48 3103.008 || -0.254 0.173 0.934
49 3148.913 || 0.428 -0.595 0.248
50 3168.395 || 0.423 0.522 0.295
51 3188.485 || -0.435 -0.240 -0.302
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -101.708 || 0.005645 0.130 5.503 1.379
2 -76.891 || 0.001452 0.033 1.415 0.355
3 -28.493 || 0.002391 0.055 2.331 0.584
4 -17.317 || 0.003678 0.085 3.586 0.899
5 8.477 || 0.006173 0.142 6.018 1.508
6 16.370 || 0.003685 0.085 3.593 0.900
7 41.958 || 0.000441 0.010 0.430 0.108
8 97.520 || 0.002946 0.068 2.872 0.720
9 128.542 || 0.015745 0.363 15.349 3.847
10 172.152 || 0.000537 0.012 0.523 0.131
11 183.690 || 0.000724 0.017 0.705 0.177
12 198.854 || 0.002021 0.047 1.970 0.494
13 288.110 || 0.010376 0.239 10.115 2.535
14 320.838 || 0.005076 0.117 4.948 1.240
15 336.697 || 0.001557 0.036 1.518 0.380
16 398.407 || 0.005821 0.134 5.674 1.422
17 459.643 || 0.002534 0.058 2.470 0.619
18 486.560 || 0.009001 0.208 8.775 2.199
19 591.662 || 0.002068 0.048 2.016 0.505
20 607.743 || 0.003342 0.077 3.258 0.817
21 665.294 || 0.018005 0.415 17.552 4.399
22 706.781 || 0.018710 0.432 18.240 4.572
23 716.506 || 0.004961 0.114 4.837 1.212
24 756.029 || 0.020899 0.482 20.374 5.107
25 838.497 || 0.028068 0.648 27.362 6.858
26 886.116 || 0.011373 0.262 11.087 2.779
27 904.247 || 0.001759 0.041 1.715 0.430
28 918.122 || 0.023622 0.545 23.028 5.772
29 1033.864 || 0.001607 0.037 1.566 0.393
30 1090.265 || 0.002803 0.065 2.732 0.685
31 1120.210 || 0.062833 1.450 61.252 15.352
32 1167.063 || 0.003709 0.086 3.616 0.906
33 1174.223 || 0.202284 4.667 197.196 49.426
34 1225.161 || 0.005177 0.119 5.047 1.265
35 1240.431 || 0.289758 6.685 282.471 70.799
36 1298.567 || 0.036793 0.849 35.867 8.990
37 1354.848 || 0.029084 0.671 28.353 7.106
38 1441.340 || 0.073660 1.699 71.807 17.998
39 1471.627 || 0.010497 0.242 10.233 2.565
40 1482.379 || 0.040459 0.933 39.442 9.886
41 1495.867 || 0.091080 2.101 88.789 22.254
42 1529.033 || 0.455547 10.510 444.089 111.308
43 1541.054 || 0.014257 0.329 13.898 3.484
44 1597.107 || 0.156526 3.611 152.589 38.245
45 2619.075 || 0.040312 0.930 39.298 9.850
46 3013.815 || 0.216580 4.997 211.133 52.919
47 3076.461 || 0.035820 0.826 34.919 8.752
48 3103.008 || 0.041894 0.967 40.841 10.236
49 3148.913 || 0.025981 0.599 25.328 6.348
50 3168.395 || 0.023328 0.538 22.741 5.700
51 3188.485 || 0.014671 0.338 14.302 3.585
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:2.8019D-33
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 3.85944D+01
2 -8.08253D-01 4.91492D+01
3 -4.55760D+00 -4.36769D-01 4.52367D+01
4 -1.22040D+01 -2.73332D+00 -4.41227D+00 2.42090D+01
5 -9.47150D-01 -6.91655D+00 -2.73423D-01 -3.44876D+00 1.84325D+01
6 -4.51086D+00 -1.25374D+00 -6.07756D+00 1.21845D+01 -3.07988D+00 1.01017D+01
7 -2.34020D+00 2.20430D+00 -1.14260D+00 -8.38499D+00 2.46799D+00 -4.02769D+00 4.34303D+01
8 6.42618D-01 6.83762D-01 2.29526D-01 4.76316D+00 -1.35549D+01 3.42164D+00 2.57277D+00 4.64417D+01
9 -1.03372D+00 1.10223D+00 -1.30969D+00 -4.13684D+00 2.06628D+00 -4.54768D+00 2.13879D+01 1.95003D+00 2.42097D+01
10 1.59913D-01 1.34616D-01 2.70945D-02 -2.42447D+00 4.43191D-01 -1.89335D+00 -1.99020D+01 -2.46648D+00 -9.83543D+00 4.26282D+01
11 1.07044D-01 -3.82108D-01 1.34140D-01 2.68280D+00 6.60005D-01 1.70377D+00 -7.04897D+00 -1.22547D+01 -4.73212D+00 -7.33193D-01
12 1.09379D-01 9.04497D-02 7.86844D-02 -2.06364D+00 5.25569D-01 -8.18099D-01 -9.77572D+00 -1.73336D+00 -1.12458D+01 2.14767D+01
13 6.17096D-02 2.31091D-02 -8.44682D-02 1.01985D-01 -1.37829D-01 -7.45117D-02 -3.19409D+00 -2.62251D-01 -2.43484D+00 -1.48189D+01
14 -2.61608D-01 2.44678D-02 -1.65122D-01 4.00398D-02 -6.75347D-01 8.51768D-02 2.54736D+00 4.47782D+00 1.69098D+00 5.24944D+00
15 -6.76267D-02 4.14824D-02 9.55473D-02 -1.18745D-01 -1.21192D-01 1.98093D-01 -2.31278D+00 -5.02258D-02 -9.97583D-01 -6.69309D+00
16 2.96577D-01 6.88205D-02 1.77432D-01 -5.65757D-01 6.70450D-01 -3.86484D-01 -6.34893D-01 -1.64223D+00 -3.75357D-01 1.59810D+00
17 1.70225D-01 5.56606D-02 1.00709D-01 -1.88309D-01 4.16055D-01 -1.30709D-01 -1.79632D+00 -2.71303D+00 -1.20608D+00 3.56040D+00
18 1.84490D-01 5.26563D-02 1.01661D-01 -2.76259D-01 4.02440D-01 -2.58380D-01 -5.91980D-01 -1.26348D+00 -3.95414D-01 6.54092D-01
19 -4.42500D-01 -1.02179D-01 -2.34341D-01 6.58970D-01 -9.30855D-01 1.76953D-01 1.68383D+00 2.99296D+00 1.11224D+00 -1.92297D+00
20 1.66328D-02 7.83089D-02 3.02714D-02 -3.62571D-01 -1.80740D-01 -3.01358D-01 1.79765D+00 -2.29397D+00 1.13261D+00 -5.50665D-01
21 -2.82701D-01 -6.25680D-02 -2.07907D-01 1.32603D-01 -6.26577D-01 5.59399D-01 1.12015D+00 1.72879D+00 8.09081D-01 -1.11958D+00
22 1.23129D+00 4.43108D-01 6.27030D-01 -8.76728D-01 3.18128D+00 -9.17729D-01 -7.78974D+00 -2.36943D+00 -1.05154D+00 7.69399D-02
23 -6.66710D-03 -1.25858D-01 -3.51624D-02 3.37096D-01 -2.50419D+00 1.84749D-01 5.94308D-01 -1.54112D+01 3.16584D-01 -4.37446D+00
24 6.98852D-01 2.54500D-01 4.90364D-01 -7.76065D-01 2.06164D+00 -1.46817D-01 -1.11324D+00 -1.58101D+00 -6.63267D+00 -3.19810D-01
25 -8.39444D-01 5.42303D-02 -3.03314D-01 8.57752D-01 -6.28793D-01 7.68787D-01 -1.94468D+00 -1.97445D+00 -2.25580D+00 6.28916D-01
26 3.88540D-01 -2.43625D-01 2.58905D-01 -8.05988D-02 6.20554D-01 -5.30161D-03 -3.43564D+00 -1.82138D+00 -2.31214D+00 7.91760D-01
27 -3.15905D-01 4.05328D-02 -4.80683D-01 6.68371D-01 -4.03930D-01 2.37876D-01 -2.19793D+00 -1.38092D+00 -2.36285D-01 2.75215D-01
28 -1.55994D-02 -3.10283D-03 -8.22019D-03 2.62238D-02 -4.26841D-03 2.09241D-02 -4.58896D-02 2.77631D-02 8.17922D-03 2.52485D-01
29 -1.22793D-03 -8.32000D-03 -9.05283D-03 -1.55169D-03 2.22884D-02 -1.24248D-02 -1.81150D-02 -1.18064D-01 -1.22017D-02 -1.93918D-01
30 -2.59543D-02 -1.96471D-03 -1.22820D-02 5.26181D-02 -3.17116D-02 1.05571D-02 -9.22819D-03 1.20867D-01 -1.75084D-02 2.65683D-02
31 -1.94320D+01 1.82479D+01 -2.15697D+00 -6.89567D+00 8.15958D+00 -4.36538D+00 -3.60599D-01 -1.29390D+00 3.82793D-02 8.45868D-02
32 2.08854D+01 -7.64888D+01 1.26124D+01 4.53027D-01 1.89966D+00 2.96232D-01 -5.18306D-01 1.08110D+00 -3.39066D-01 -1.41795D-01
33 -2.39773D+00 1.11465D+01 -1.74876D+01 -3.94076D+00 4.38757D+00 -1.93508D+00 -2.73106D-01 -7.78712D-01 1.17730D-01 4.06508D-02
34 -4.21628D+01 -2.11842D+01 2.77397D+01 -8.99977D+00 -4.04206D+00 1.15495D+00 1.03620D+00 -1.28128D+00 9.23897D-01 -5.99052D-01
35 -2.33078D+01 -3.13214D+01 2.24175D+01 -1.39149D+00 2.91863D-01 -3.83724D-01 1.42456D-01 -3.07190D-02 -8.68193D-02 1.40929D-01
36 2.86772D+01 2.22778D+01 -4.30159D+01 -3.97479D+00 -2.55044D+00 3.53390D+00 4.12492D-01 -3.06799D-01 4.60249D-01 1.11450D-01
37 -1.60902D+01 6.66095D+00 1.09324D+01 -1.91257D+00 -4.74600D+00 -8.79852D+00 1.08594D+00 -1.05457D+00 2.74247D-01 -4.82234D-01
38 5.49574D+00 -3.43077D+01 -3.43140D+01 -1.10227D+00 3.01952D-01 -8.18591D-01 -8.74785D-02 -1.32793D-01 9.84727D-02 2.12089D-01
39 9.81601D+00 -3.22424D+01 -6.68348D+01 -3.74017D+00 -1.98093D+00 -3.59629D+00 7.68010D-01 -9.50298D-01 2.51486D-01 -6.41390D-01
40 -1.07363D-01 4.24351D-02 1.43301D-01 2.86025D-02 1.04869D-02 6.23759D-01 2.92770D-01 -7.58484D+00 -1.22517D+00 -1.63495D+01
41 -9.73725D-03 -3.60611D-02 1.80057D-02 1.24711D-01 3.23505D-01 1.76011D-01 -4.78409D-02 -3.67127D+00 -2.92569D-01 -1.27369D+01
42 1.10819D-01 -1.62514D-02 -1.92850D-01 6.92174D-01 -1.15721D-01 -5.20143D-01 -9.13747D-01 -4.85083D+00 1.02945D+00 -5.42151D+00
43 1.49717D-01 1.22621D-01 3.07244D-02 -3.36888D-01 1.24655D-01 -3.31454D-01 6.20718D-01 9.99365D-01 -3.44473D-01 -3.67595D+00
44 -4.17088D-02 -4.92622D-02 -7.11612D-03 2.50720D-01 1.14178D-01 1.49359D-01 5.37109D-01 -6.10748D-01 2.83358D-01 5.00219D+00
45 3.58336D-02 7.24941D-02 7.72604D-02 -2.14559D-01 -5.81274D-02 1.57884D-02 -4.71145D-01 5.05005D-01 9.31405D-01 -2.00552D+00
46 8.71086D-02 1.62098D-02 2.71828D-02 -1.08955D-01 4.43897D-01 1.32361D-01 -3.11719D-01 3.26219D-01 -1.14514D+00 -1.26353D-02
47 -1.79392D-01 4.66748D-03 -8.89601D-02 -2.52970D-02 -3.85176D-01 -1.18904D-03 1.05248D+00 -3.62439D-01 5.89746D-01 3.35531D-01
48 4.54680D-02 2.86629D-02 4.81854D-02 1.10385D-01 3.35823D-01 -2.97383D-01 -1.14304D+00 4.67453D-02 8.33177D-01 3.15843D-01
49 -3.53522D-03 9.06880D-03 1.58324D-02 -2.07060D-02 -6.27230D-02 6.43320D-03 2.16098D-01 4.58853D-01 9.05894D-02 -2.15478D-01
50 -1.27019D-01 2.13839D-02 -3.75966D-02 9.75660D-02 -5.40914D-02 1.42446D-01 -1.27314D-01 3.26191D-01 -8.21487D-02 5.32012D-01
51 1.64389D-01 -1.79876D-02 9.91670D-02 -2.28094D-01 1.16884D-01 -1.80242D-01 3.47047D-01 7.80182D-03 2.21006D-01 -5.60832D-01
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 5.87607D+01
12 1.16908D+00 2.38911D+01
13 8.89309D+00 -6.46871D+00 4.37190D+01
14 -1.66859D+01 2.98864D+00 1.64877D+00 5.31293D+01
15 5.26734D+00 -8.56758D+00 2.37589D+01 3.07790D+00 2.45125D+01
16 5.93585D-01 6.32029D-01 -7.71647D+00 -2.20990D+00 -2.28422D+00 3.53943D+01
17 -4.38972D+00 1.93174D+00 -5.26704D+00 -2.54849D+01 -4.30224D+00 5.30586D+00 4.74359D+01
18 2.24202D-01 1.24845D+00 -2.22881D+00 -2.34220D+00 -6.29564D+00 1.61113D+01 4.76803D+00 2.01501D+01
19 1.19452D+00 -1.21840D+00 -1.85735D-01 -4.61033D+00 -9.13973D-01 -1.89899D+01 -3.14898D+00 -9.51089D+00 4.07805D+01
20 -3.79687D-01 -3.61852D-01 -2.10288D+00 -1.29156D+00 -1.55059D+00 -6.41803D+00 -1.08432D+01 -4.56985D+00 2.81064D+00 5.57730D+01
21 7.63926D-01 -7.30952D-01 -9.15176D-01 -2.92266D+00 2.69126D-01 -9.67466D+00 -2.59229D+00 -1.05854D+01 2.05647D+01 5.49828D+00
22 -2.60082D+00 -1.68420D-01 4.57007D-01 1.04431D+00 4.48581D-01 -2.71027D+00 1.44936D-01 -1.74733D+00 -1.14007D+01 5.60113D+00
23 9.10249D-01 -2.89332D+00 1.15142D+00 -4.39455D+00 6.55273D-01 2.96588D+00 4.39714D+00 2.17809D+00 2.91434D+00 -1.58506D+01
24 -1.66618D+00 -9.10253D-02 4.89089D-01 4.31496D-01 1.34844D-01 -1.75178D+00 3.36381D-01 -1.09795D+00 -3.56446D+00 3.00565D+00
25 1.17345D-01 2.28658D-01 -6.62253D-01 -8.75044D-02 -3.42143D-01 5.21483D-01 3.29297D-01 1.42390D-01 -3.79605D+00 3.24007D-01
26 -6.62663D-01 4.70649D-01 -2.92333D-01 8.41596D-01 -1.51597D-01 -3.14624D-01 -7.57730D-01 -2.50746D-01 1.54993D+00 1.74944D+00
27 5.17756D-02 4.47425D-01 -4.15301D-01 1.00978D-02 -2.94915D-01 9.89390D-02 1.36702D-01 4.68692D-01 -3.19367D+00 1.93593D-01
28 1.73332D-02 -8.46141D-02 -1.35865D-01 3.12576D-01 -4.91546D-03 -4.44650D+00 1.13892D+00 -7.53224D-01 -1.17921D+00 1.32428D+00
29 -2.55375D-01 2.16847D-02 1.24120D+00 -1.10228D+00 6.81485D-01 2.08102D+00 -3.51643D+00 8.64517D-01 3.34378D-01 -2.33943D-01
30 6.44947D-02 1.87485D-01 -1.23252D-01 2.14020D-01 2.92935D-02 -1.21759D+00 9.56926D-01 -1.67244D+00 -8.42713D-01 8.02851D-01
31 5.43107D-01 1.59101D-03 7.95088D-02 -9.44230D-02 1.17197D-02 -2.10090D-01 -8.03261D-02 -1.11803D-01 3.35539D-01 -8.48964D-03
32 -2.40255D-01 -2.54192D-01 -4.85413D-02 1.37574D-02 4.06580D-02 -5.70677D-02 2.66859D-01 1.03912D-02 1.48418D-01 -6.79322D-03
33 3.28278D-01 1.66827D-03 8.00453D-02 -2.86109D-02 2.99400D-02 -1.33778D-01 -8.83730D-02 -7.54432D-02 2.59107D-01 -1.83549D-02
34 1.58329D-01 -4.11851D-01 4.80376D-01 2.55284D-01 1.46565D-01 -2.39031D-01 -3.52133D-01 -1.34585D-01 6.66891D-02 -2.67071D-02
35 -4.21007D-02 -1.26068D-02 4.13657D-02 -2.66592D-02 5.62574D-02 4.92088D-02 1.87526D-01 8.46489D-02 -6.32241D-02 -2.27119D-02
36 -1.26471D-01 -6.13573D-02 -1.53059D-01 -1.39712D-01 -9.45806D-02 -2.40944D-02 2.97278D-01 -3.27494D-03 -9.32170D-02 6.27383D-02
37 7.31395D-02 -2.61010D-01 7.32440D-02 1.07288D-01 1.65034D-01 -2.29647D-01 -1.38964D-01 -1.20435D-01 4.05671D-02 8.98001D-02
38 -9.33654D-02 -4.98887D-02 -1.25533D-02 -8.19097D-02 2.81616D-02 8.22609D-02 2.56025D-01 1.04969D-01 -2.19581D-01 2.75735D-02
39 2.01269D-01 -4.16795D-01 4.44940D-01 2.70399D-01 3.10331D-01 -1.20046D-01 -4.44669D-01 -6.40184D-02 8.92759D-02 -3.68382D-02
40 -1.14695D+01 -5.12387D+00 2.14998D+00 5.64561D+00 1.31157D+00 -3.03508D-01 4.14232D-01 -1.02595D+00 -3.67868D-02 -2.73343D-02
41 -8.91381D+01 -1.11178D+01 -1.00696D+00 -5.02435D+00 -9.41769D-01 1.47571D-01 -1.12108D+00 4.63806D-02 3.61468D-01 4.39695D-01
42 -1.02533D+01 -1.30501D+01 1.18404D+00 3.37290D+00 1.31204D+00 -1.01931D+00 1.53924D-01 6.59383D-01 7.10820D-02 1.44545D-02
43 -2.21957D+00 -2.44441D+00 -6.17641D+01 -1.91677D+01 -3.90561D+01 -1.31666D+00 2.05377D-01 -6.24377D-01 9.10609D-01 -3.86178D-01
44 2.83775D+00 3.46011D+00 -1.84734D+01 -2.35205D+01 -1.33893D+01 -7.11388D+00 -1.42313D+00 -4.86550D+00 2.91153D-01 -1.71531D+00
45 -1.42074D+00 -1.51865D+00 -3.93638D+01 -1.37491D+01 -3.32094D+01 -7.05613D-01 3.11934D-01 -8.37123D-01 -1.88258D-01 -3.35975D-01
46 7.57338D-02 1.87856D-01 -8.18695D-01 -2.20321D-01 -1.37583D+00 -6.62667D-01 -6.74098D+00 -8.18821D-01 -1.51549D+01 -1.08871D+01
47 5.90382D-02 1.47343D-01 -4.23908D-01 5.80780D-01 -3.33190D-01 6.48061D-01 -1.88723D+00 3.73057D-01 -1.14775D+01 -9.08390D+01
48 7.41088D-02 -1.46533D-01 -1.41082D+00 -3.85452D-01 4.60870D-01 -2.95847D-01 -4.27079D+00 -7.98010D-01 -5.22532D+00 -1.46285D+01
49 1.87432D-01 1.09941D-02 -4.27146D-01 1.42897D-01 -5.25325D-01 3.20872D+00 3.27360D+00 -2.29458D+00 1.18983D-01 -4.29095D-02
50 -1.97166D-01 -3.74830D-01 5.53655D-01 -1.23733D-01 9.56240D-01 -2.28473D+00 -4.29668D+00 2.05931D+00 -4.67497D-01 2.55706D-01
51 -1.64186D-01 -2.01289D-01 5.63450D-02 -4.45799D-01 -1.65949D-01 5.20478D-01 1.95256D+00 -1.08548D+00 3.37535D-01 -1.38763D-01
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 2.20076D+01
22 -3.26978D+00 4.71997D+01
23 1.15710D+00 2.66427D+00 4.47224D+01
24 -7.50585D+00 2.05278D+01 2.70598D+00 2.80506D+01
25 -3.32246D+00 -2.24245D+01 -6.42571D+00 -1.15673D+01 2.35895D+01
26 9.75965D-01 -6.81152D+00 -8.82672D+00 -4.46692D+00 7.10517D+00 8.20418D+00
27 -7.31949D-01 -1.16227D+01 -4.19508D+00 -1.21287D+01 1.41520D+01 4.76661D+00 1.09020D+01
28 -7.27920D-01 1.04296D-01 -3.63654D-01 -4.54540D-02 -1.22315D-01 5.11833D-02 -6.86612D-02 7.43849D+00
29 2.17397D-01 -7.55430D-02 3.15473D-01 -4.61079D-02 7.38298D-03 -5.80911D-02 1.39474D-03 9.25990D-01 5.70120D+00
30 -3.23105D-01 -2.84774D-02 -3.44373D-01 2.28737D-01 -1.00633D-01 4.55416D-02 -8.89809D-02 -1.28038D+00 -3.25933D+00 2.90760D+00
31 2.34470D-01 -8.96340D-01 -2.88738D-01 -5.60450D-01 5.80598D-01 -9.92664D-02 8.87377D-02 -2.49050D-02 1.62086D-02 7.22266D-03
32 1.16007D-01 -2.59810D-01 -1.80645D-01 -1.46279D-01 3.71489D-01 -8.88610D-01 1.64084D-01 1.72318D-02 -2.40072D-02 -4.16291D-02
33 5.88474D-02 -5.20643D-01 -2.35279D-01 -4.10559D-01 1.16079D-01 -1.36815D-01 5.77513D-01 -1.26180D-02 8.46334D-03 1.48608D-02
34 1.20011D-01 -1.44670D+00 -6.24260D-02 -9.23118D-01 1.25059D+00 2.94822D-01 4.26165D-01 6.86523D-02 -2.72722D-02 4.64868D-02
35 -7.04145D-02 2.41828D-01 2.10828D-01 1.19958D-01 1.60763D-02 -6.66331D-01 -9.73938D-02 -1.99297D-02 -9.79577D-03 -2.10351D-02
36 -1.02436D-01 8.71846D-01 2.18781D-01 5.03557D-01 -9.36567D-01 3.07799D-01 -7.31559D-02 -3.33190D-02 6.05546D-03 -3.85675D-02
37 7.56441D-03 -5.83822D-01 6.21102D-02 -3.37607D-01 3.14926D-01 6.05564D-01 1.81537D-01 3.30040D-02 -2.74717D-03 1.82362D-03
38 -5.84511D-02 7.00133D-01 3.59889D-01 5.16449D-01 -1.61070D-01 -9.96578D-01 -1.48011D-01 -2.49273D-02 4.31951D-03 -3.60025D-02
39 3.36459D-02 -1.59732D+00 -2.11043D-01 -1.08785D+00 1.12121D+00 8.87913D-03 1.19869D+00 9.88943D-02 -3.33999D-02 5.88793D-02
40 1.03760D-01 -8.73422D-01 2.94470D-01 -1.74909D+00 -2.82072D-02 -3.59996D-01 1.86221D-01 4.05360D-02 1.67992D-01 -4.74612D-02
41 1.52091D-01 -1.21554D+00 4.68226D-02 -8.56766D-01 7.92534D-01 1.90447D-01 5.15371D-01 3.01139D-02 -5.98006D-02 1.28283D-01
42 -1.86227D-01 -1.80731D+00 -3.65557D-02 6.49034D-01 2.80088D-01 -1.47077D-01 -1.44593D-01 -1.10630D-01 1.43346D-01 5.46672D-02
43 -2.95002D-01 3.44937D-01 1.85345D-01 4.15463D-01 -2.64402D-01 -1.36799D-01 -1.53088D-01 -1.09403D-01 2.47104D-01 3.05728D-01
44 -1.02873D-02 2.58764D-01 -2.68204D-01 1.40440D-01 -1.30451D-01 8.53384D-02 -8.07827D-02 -1.81748D-01 1.64863D-01 -1.36067D-01
45 9.91808D-01 5.44832D-01 3.05653D-01 2.93219D-02 -2.48329D-01 -1.28343D-01 -2.14601D-01 2.75263D-01 -1.94111D-01 -3.10943D-01
46 -5.57314D+00 2.32828D+00 5.84360D+00 9.27159D-01 -1.58016D-01 -5.89082D-01 5.31329D-01 7.02812D-02 -1.22383D-01 3.08532D-01
47 -1.46562D+01 -2.09863D+00 -5.50875D+00 -1.90145D+00 -1.84553D-01 9.43086D-01 4.74153D-02 4.85265D-02 2.61212D-01 8.18221D-02
48 -1.26533D+01 -9.54402D-02 3.31154D+00 1.93754D+00 7.46591D-01 -1.62504D-01 -6.12516D-01 1.76941D-01 -6.67824D-02 -2.96459D-01
49 4.67522D-02 -2.16265D-02 -1.20340D-01 1.34295D-02 5.70114D-05 4.44260D-02 2.65584D-02 -2.27298D+01 -1.71387D+01 1.44432D+01
50 -4.09824D-01 2.57937D-01 -4.59599D-01 -6.21456D-02 -1.04797D-01 4.76488D-02 -4.10150D-02 -1.37400D+01 -1.53321D+01 1.20720D+01
51 3.70264D-01 -3.00464D-01 4.68704D-01 -6.62980D-02 1.56063D-01 -7.13483D-02 9.84617D-02 1.25840D+01 1.26110D+01 -1.00954D+01
31 32 33 34 35 36 37 38 39 40
----- ----- ----- ----- -----
31 8.66380D+01
32 -7.97023D+01 2.84125D+02
33 2.32308D+01 -4.81761D+01 6.04913D+01
34 9.62002D+00 3.95370D+00 -6.00908D+00 1.69767D+02
35 -1.68489D+01 -1.30936D+01 1.78590D+01 9.05987D+01 1.13659D+02
36 2.34223D+00 1.66321D+00 -2.59530D+00 -1.02068D+02 -8.28087D+01 1.51833D+02
37 -1.82270D-01 3.75397D+00 8.37631D+00 -9.26282D-01 1.06579D+01 1.68179D+01 6.28973D+01
38 5.21884D+00 -1.40783D+01 -2.26659D+01 -2.70049D+00 7.92309D+00 1.35367D+01 -1.82340D+01 1.25872D+02
39 4.73901D-01 3.39438D+00 8.74196D+00 6.54708D+00 -1.04768D+01 -1.69850D+01 -2.75964D+01 1.29459D+02 2.51328D+02
40 -1.01992D-01 -8.30739D-02 -2.66516D-02 1.72577D-01 4.02528D-02 -2.36338D-01 2.74559D-01 9.04327D-02 4.52236D-01 5.26740D+01
41 7.90086D-03 1.43883D-01 1.07017D-01 7.60148D-01 4.60487D-01 -4.43493D-01 7.25785D-02 5.98091D-01 9.67628D-01 4.46579D+01
42 4.97639D-02 -2.36657D-02 1.00576D-01 4.73503D-01 1.30857D-01 6.27400D-02 -5.71216D-02 1.48509D-01 3.27694D-01 2.11287D+01
43 -2.04104D-01 -7.01768D-02 -5.41711D-02 -1.82526D-01 -1.86952D-01 9.29497D-02 -4.66877D-02 -1.75211D-01 -1.86927D-01 -5.63502D-01
44 1.50934D-01 -8.01171D-02 1.20003D-01 1.47706D-04 -8.06864D-02 9.02761D-03 6.08895D-02 -8.62495D-02 4.41957D-03 -7.92769D-01
45 -1.64088D-01 5.20872D-02 -1.33391D-02 -1.53378D-01 -1.48444D-01 1.08547D-01 -1.30242D-02 -1.16209D-01 -1.27356D-01 1.93829D+00
46 -4.70923D-02 -1.38826D-01 -4.63512D-02 -5.11633D-02 -1.43536D-01 7.26257D-02 7.86629D-02 -2.21094D-01 -8.28317D-02 4.86980D-02
47 1.42041D-01 -9.51534D-02 9.63152D-02 9.39243D-02 -7.27859D-02 -1.22390D-02 7.25684D-02 -1.05310D-01 9.40340D-02 8.81597D-03
48 -6.77835D-02 -2.01546D-02 -3.30925D-02 -8.59571D-02 -2.06408D-01 1.48124D-01 6.93808D-02 -1.45706D-01 -1.72016D-01 -2.24389D-03
49 -3.34759D-02 -1.36227D-01 6.54920D-04 -6.78086D-03 -5.88953D-03 -1.05610D-01 -6.41289D-02 -9.76598D-02 4.36372D-02 -1.88774D-01
50 8.18482D-02 -1.03158D-01 4.86457D-02 -8.88840D-03 -1.23191D-01 6.32503D-02 1.13442D-01 -1.54597D-01 -1.01060D-01 2.95455D-01
51 -9.26824D-02 -3.42001D-02 -6.56134D-02 -2.14807D-02 1.70106D-02 -1.32647D-01 -6.33122D-02 3.39722D-02 8.69922D-02 -1.07920D-01
41 42 43 44 45 46 47 48 49 50
----- ----- ----- ----- -----
41 3.35815D+02
42 4.03668D+01 3.75804D+01
43 1.50668D-01 1.99219D+00 2.27111D+02
44 1.09394D+00 -3.05710D-01 6.97986D+01 8.30789D+01
45 9.39617D-02 -2.11699D+00 1.45053D+02 5.08100D+01 1.19297D+02
46 2.70509D-01 3.40090D-02 9.49933D-02 -1.35481D+00 -1.04192D+00 5.08411D+01
47 -2.14827D-02 3.11706D-02 -4.26467D-01 -4.39339D-01 -3.50132D-01 4.30304D+01 3.34552D+02
48 2.59966D-01 -3.07850D-03 -1.06106D+00 -8.43447D-01 9.87511D-01 2.38221D+01 5.48082D+01 4.06954D+01
49 3.17979D-01 2.96911D-02 1.64005D-01 1.06102D-01 1.32000D-01 -1.07400D-01 -4.56287D-01 -1.38620D-01 1.18418D+02
50 1.01228D-01 -2.70489D-02 -5.21791D-01 1.91107D-01 8.75860D-01 -1.93593D-01 4.87545D-01 4.34944D-01 8.33894D+01 1.01421D+02
51 3.40750D-03 1.33460D-01 3.96973D-01 3.47545D-01 1.25757D-01 -3.25565D-01 -5.51985D-01 -7.24334D-01 -7.23251D+01 -7.67632D+01
51
----- ----- ----- ----- -----
51 6.06225D+01
center of mass
--------------
x = 0.05370962 y = -0.04993561 z = 0.01204358
moments of inertia (a.u.)
------------------
1849.870491975491 898.747858482696 -929.392833564617
898.747858482696 2130.728858177579 508.863885509651
-929.392833564617 508.863885509651 2847.266450856215
Rotational Constants
--------------------
A= 0.100647 cm-1 ( 0.144806 K)
B= 0.021305 cm-1 ( 0.030653 K)
C= 0.017685 cm-1 ( 0.025444 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 76.053 kcal/mol ( 0.121199 au)
Thermal correction to Energy = 81.840 kcal/mol ( 0.130421 au)
Thermal correction to Enthalpy = 82.433 kcal/mol ( 0.131365 au)
Total Entropy = 94.249 cal/mol-K
- Translational = 41.006 cal/mol-K (mol. weight = 155.0167)
- Rotational = 30.119 cal/mol-K (symmetry # = 1)
- Vibrational = 23.124 cal/mol-K
Cv (constant volume heat capacity) = 34.327 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 28.368 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency -97.29 -0.00 -0.00 0.00 0.00 0.00
1 0.07623 -0.03395 0.09453 0.00343 -0.03848 -0.00026
2 -0.00607 0.02171 0.10635 0.00988 0.04305 0.01233
3 -0.14934 -0.02407 -0.01452 -0.00732 -0.03220 0.01667
4 -0.06155 -0.03891 0.09461 0.00813 -0.03657 -0.03308
5 0.00810 0.04385 0.07338 0.00411 0.02590 0.01021
6 0.10810 -0.02180 -0.00404 -0.01436 -0.03029 0.07952
7 -0.01132 -0.02292 0.06359 0.01718 -0.05175 -0.02357
8 0.00196 0.05745 0.05337 -0.00114 0.01557 0.00312
9 0.02213 -0.01686 -0.00003 -0.03914 -0.02948 0.05014
10 0.00381 -0.03081 0.06740 0.02174 -0.04763 -0.06417
11 0.00024 0.07763 0.02368 -0.00879 0.00023 -0.00693
12 0.00093 -0.01542 0.00970 -0.04207 -0.02773 0.11711
13 0.01099 -0.01709 0.03934 0.03065 -0.06108 -0.06056
14 -0.00032 0.09378 -0.00019 -0.01429 -0.01213 -0.01286
15 -0.01147 -0.01053 0.01516 -0.06583 -0.02666 0.10126
16 0.01218 0.00528 0.00679 0.03479 -0.07914 -0.01334
17 0.00067 0.08906 0.00661 -0.01151 -0.00867 -0.00713
18 -0.01570 -0.00706 0.01054 -0.08705 -0.02741 0.01470
19 0.00738 0.01364 0.00226 0.03034 -0.08365 0.02814
20 0.00267 0.06895 0.03618 -0.00381 0.00661 0.00315
21 -0.01028 -0.00841 0.00081 -0.08465 -0.02916 -0.05369
22 -0.01388 0.00028 0.02987 0.02144 -0.07047 0.02551
23 0.00156 0.05172 0.06173 0.00156 0.01986 0.00778
24 0.02533 -0.01338 -0.00523 -0.06070 -0.03033 -0.04169
25 -0.04148 0.00831 0.02498 0.01759 -0.07496 0.06369
26 -0.00148 0.03336 0.08875 0.00841 0.03383 0.01653
27 0.06774 -0.01454 -0.01418 -0.05895 -0.03193 -0.10569
28 0.00826 0.02335 -0.02881 0.04545 -0.09645 -0.00435
29 -0.00263 0.11042 -0.02528 -0.01663 -0.02527 -0.00765
30 -0.01428 -0.00062 0.01799 -0.11827 -0.02595 -0.00412
31 0.06627 -0.04970 0.12191 -0.00299 -0.02446 -0.01951
32 -0.00675 0.01507 0.11619 0.01205 0.04815 0.01443
33 -0.13564 -0.02796 -0.01558 0.01325 -0.03246 0.05840
34 -0.01252 -0.02690 0.07601 0.01123 -0.04660 -0.01120
35 -0.10797 0.01204 0.12335 -0.00426 0.05262 -0.04349
36 -0.33937 -0.02416 -0.02132 -0.01030 -0.03340 -0.04234
37 0.28586 -0.02257 0.08745 -0.00190 -0.04489 0.05335
38 0.08800 0.02081 0.10520 0.02632 0.04174 0.06755
39 -0.18372 -0.02209 -0.01469 -0.01818 -0.03218 -0.01089
40 -0.00069 -0.04834 0.09327 0.01821 -0.03337 -0.09998
41 -0.00034 0.08073 0.01920 -0.01055 -0.00206 -0.01048
42 0.01129 -0.01822 0.01307 -0.02511 -0.02719 0.18390
43 0.01394 -0.02372 0.04283 0.03425 -0.05753 -0.09377
44 -0.00101 0.10924 -0.02285 -0.02069 -0.02382 -0.02239
45 -0.01516 -0.00953 0.02262 -0.06748 -0.02532 0.15415
46 0.00045 0.03110 -0.02286 0.03335 -0.09766 0.06587
47 0.00262 0.06559 0.04092 -0.00111 0.00900 0.00966
48 -0.00423 -0.00565 -0.00259 -0.10136 -0.02970 -0.12006
49 0.00332 0.03492 -0.05472 0.05472 -0.10845 -0.00828
50 -0.00443 0.09858 -0.00483 -0.03180 -0.01384 -0.06867
51 -0.02300 -0.00018 0.00954 -0.12496 -0.02744 -0.08474
7 8 9 10 11 12
P.Frequency 0.00 95.08 121.59 171.39 181.87 198.05
1 -0.04587 -0.03842 0.01817 -0.00601 0.00393 0.01622
2 0.04783 -0.01199 0.01637 0.01501 0.01633 0.12225
3 0.13316 0.05111 -0.02566 0.00979 -0.01617 0.01572
4 -0.02472 -0.06191 0.02350 0.01084 -0.03466 0.01913
5 0.03417 0.00395 -0.00502 0.00057 0.00492 0.00691
6 0.09749 0.09181 -0.02887 -0.01845 0.05970 0.02994
7 -0.01593 0.00730 -0.01349 0.00744 -0.01937 -0.01470
8 0.02498 0.00355 -0.00740 -0.00297 -0.00320 -0.04182
9 0.06471 -0.01226 0.01704 -0.01948 0.02386 -0.01770
10 0.00844 0.04045 -0.03140 -0.02550 0.00786 -0.01073
11 0.01141 0.00674 -0.00161 -0.00167 -0.00325 -0.05734
12 0.03475 -0.06262 0.04549 0.03059 -0.01666 -0.02392
13 0.01962 0.05412 -0.02444 -0.01788 0.02111 -0.02476
14 0.00084 0.00895 0.00080 0.00164 -0.00057 -0.06150
15 -0.00123 -0.08268 0.03192 0.02276 -0.03499 -0.02967
16 0.00479 0.03185 -0.00705 0.04939 -0.00281 -0.02957
17 0.00448 0.00680 -0.00022 0.00546 -0.00265 -0.05918
18 -0.00659 -0.04384 0.01191 -0.07507 0.00510 -0.02112
19 -0.01980 0.02792 -0.00748 0.09763 -0.02270 -0.03302
20 0.01803 0.00638 -0.00213 0.00694 -0.00438 -0.05876
21 0.02295 -0.03805 0.01186 -0.14815 0.03700 -0.02690
22 -0.03139 0.02757 -0.01050 0.01627 -0.00264 -0.03411
23 0.02908 0.00422 -0.00647 -0.00321 -0.00374 -0.03803
24 0.06071 -0.04007 0.01260 -0.02715 0.00240 -0.02925
25 -0.05368 0.03359 -0.00524 -0.05932 0.03381 -0.04677
26 0.04137 0.00255 -0.00204 -0.01262 -0.00939 -0.00442
27 0.08749 -0.04912 0.00038 0.09503 -0.05174 -0.02796
28 0.01612 -0.04140 0.01358 -0.01737 0.00419 0.05976
29 -0.00850 -0.01900 -0.01232 -0.00546 0.00189 0.06345
30 -0.05462 0.05511 -0.04841 0.03733 0.00099 0.04828
31 -0.04662 -0.09654 0.06098 0.09004 0.25456 0.06448
32 0.05214 -0.01367 0.02226 0.01537 0.00986 0.15766
33 0.15395 0.14005 -0.07096 -0.14881 -0.46104 0.09515
34 -0.02989 -0.01445 -0.00686 -0.05951 -0.20066 -0.01269
35 0.04603 -0.11893 0.07685 0.18962 0.45737 0.10564
36 0.14975 -0.01283 -0.00198 0.09945 0.13605 -0.02994
37 -0.07707 0.01344 -0.00163 -0.06327 -0.02486 -0.01126
38 0.05595 0.08496 -0.03052 -0.14673 -0.40610 0.19602
39 0.12423 -0.00345 0.00164 0.10517 0.25044 -0.03606
40 0.01911 0.03951 -0.03693 -0.06497 0.01793 -0.00397
41 0.00905 0.00672 -0.00121 -0.00307 -0.00249 -0.05997
42 0.03992 -0.06403 0.04539 0.08483 -0.03233 -0.02076
43 0.03937 0.06744 -0.01458 -0.07067 0.04247 -0.02607
44 -0.00981 0.01029 -0.00331 -0.00070 0.00362 -0.06956
45 -0.02371 -0.10345 0.01835 0.09963 -0.06746 -0.02365
46 -0.03207 0.01518 0.01032 0.12996 -0.03461 -0.04357
47 0.02096 0.00348 -0.00256 0.00984 -0.00556 -0.05850
48 0.01808 -0.01015 0.00464 -0.19108 0.05313 -0.02010
49 0.03113 -0.05719 0.17505 -0.08603 -0.00003 0.13193
50 -0.00971 0.23340 0.44952 0.04747 -0.02868 -0.00909
51 -0.03657 0.34772 0.73895 0.01254 -0.04300 0.05401
13 14 15 16 17 18
P.Frequency 287.59 321.06 337.03 397.72 459.86 486.78
1 0.00156 -0.07385 -0.06562 0.03364 -0.00611 -0.06446
2 0.12957 0.03498 0.03952 -0.05637 0.00439 0.02985
3 -0.00251 -0.05809 -0.01388 0.01806 -0.01129 -0.03556
4 0.00706 -0.04393 -0.06968 0.01724 0.00414 -0.04195
5 0.02284 -0.01993 0.02755 0.14206 0.01479 0.03178
6 -0.00668 -0.07163 0.01511 -0.00679 -0.02693 -0.03076
7 -0.04483 -0.05748 0.04192 -0.03819 -0.08203 0.02665
8 -0.02147 0.02000 0.02772 0.07231 0.01533 0.05627
9 0.00214 0.05199 -0.11412 -0.01310 0.12723 -0.00016
10 -0.04730 -0.04621 0.03386 -0.02798 0.06593 0.02400
11 0.00650 0.00745 0.00801 -0.00579 0.00246 -0.00394
12 -0.00318 0.04329 -0.08382 0.01808 -0.08504 0.04499
13 0.01465 0.02624 -0.05497 -0.01633 -0.02237 -0.00369
14 0.06095 -0.00194 0.00125 -0.02509 -0.01864 -0.08688
15 -0.01432 -0.04967 0.08037 -0.03124 0.03007 -0.02806
16 0.04373 0.06053 -0.03090 -0.00412 -0.03457 -0.01718
17 0.04735 -0.01651 -0.01449 -0.02901 -0.01912 -0.07553
18 0.00614 -0.03785 0.10322 -0.03301 0.04446 -0.03282
19 0.03726 0.00469 0.02444 -0.04032 0.04451 -0.01034
20 0.02080 -0.00019 0.01407 0.03570 0.00518 -0.04988
21 0.04310 0.02204 0.00052 -0.00772 -0.07866 0.00603
22 -0.00548 -0.00411 0.03684 -0.04479 -0.04487 0.07945
23 -0.04054 0.02632 0.01816 0.04763 0.00770 0.02791
24 0.01120 0.03882 -0.04109 -0.02064 0.08261 0.03346
25 0.04140 0.00954 -0.00058 -0.00655 0.03216 0.10255
26 -0.14709 0.08784 -0.00021 -0.08751 -0.01820 -0.03898
27 0.00771 -0.01239 0.03114 -0.00752 -0.01565 0.06911
28 -0.02060 0.05874 0.04425 0.04533 -0.00194 -0.03689
29 -0.03282 -0.06571 -0.05257 -0.02964 0.00367 0.04495
30 -0.01300 0.04458 0.00065 0.02919 -0.00109 -0.01658
31 0.02831 -0.03648 -0.03624 -0.12909 -0.02678 -0.06095
32 0.15657 0.06118 0.04554 -0.13595 -0.00138 0.03329
33 0.07954 -0.00693 -0.03386 -0.06274 -0.00224 -0.02509
34 -0.01346 -0.08344 -0.09073 0.13096 0.01300 -0.06185
35 0.09935 0.03802 0.06658 -0.12416 -0.01161 0.02564
36 -0.04166 -0.06790 -0.01831 0.07075 -0.00333 -0.03646
37 -0.02833 -0.10918 -0.06087 0.11456 -0.00885 -0.06492
38 0.20398 0.07610 0.02433 -0.12509 0.00841 0.03787
39 -0.05744 -0.08825 -0.00409 0.07161 -0.01469 -0.04140
40 -0.08557 -0.02535 0.04640 -0.00148 0.23174 0.08150
41 0.01606 0.00269 0.00516 -0.01544 0.00631 -0.02745
42 -0.02920 0.05827 -0.07240 0.06737 -0.29861 0.15046
43 0.01517 0.04176 -0.09156 -0.01496 0.00157 -0.00085
44 0.10908 0.02459 0.02829 -0.02178 -0.02402 -0.14951
45 -0.04069 -0.08497 0.11906 -0.03516 -0.00142 0.00090
46 0.07177 -0.01395 0.00300 -0.10941 0.16308 -0.11161
47 0.01192 0.00557 0.01624 0.04933 0.02873 -0.02911
48 0.06097 0.00649 0.00814 -0.02091 -0.30101 -0.00656
49 -0.09873 -0.01728 0.11310 0.04588 0.05841 0.01718
50 -0.00296 -0.03628 -0.07448 -0.02121 -0.03655 0.01452
51 -0.08194 -0.02293 0.06598 0.03853 0.02952 0.01965
19 20 21 22 23 24
P.Frequency 592.02 607.44 664.76 705.99 716.54 755.98
1 -0.05868 -0.02238 0.01674 -0.00155 -0.04804 -0.00741
2 0.00761 0.00409 0.00667 0.00103 0.00652 0.00031
3 -0.03347 -0.00929 0.00902 -0.00002 -0.02593 -0.00099
4 -0.02044 -0.01447 0.00565 -0.00205 -0.01085 -0.00918
5 -0.02173 -0.00535 -0.10106 0.00199 0.08053 0.00196
6 -0.02260 0.00412 0.00898 0.00174 -0.01538 0.01360
7 0.01582 0.02979 0.04836 0.03524 0.03651 0.08197
8 0.00037 0.00078 0.02722 0.00176 0.01669 0.00310
9 0.01824 -0.02563 0.03638 -0.03578 0.04757 -0.11189
10 0.06959 0.06630 0.04343 0.01003 0.05923 -0.02523
11 -0.06340 -0.01626 0.13500 0.02740 0.09616 0.00829
12 0.07274 -0.03827 0.02830 -0.00170 0.04066 0.05773
13 0.14168 -0.02224 -0.04099 0.06993 0.03754 -0.01761
14 -0.03231 -0.01866 0.02832 0.01679 0.03169 -0.00299
15 0.03937 0.11385 -0.01323 -0.10649 0.03851 0.02337
16 -0.00514 0.09754 -0.08281 -0.04212 -0.01068 -0.01069
17 0.00257 0.00807 0.02121 0.00455 0.02853 0.00042
18 0.05484 -0.14486 -0.05465 0.04456 -0.00736 0.00456
19 -0.00566 -0.04549 -0.07872 -0.00662 0.00716 0.00032
20 0.10413 0.02160 0.01850 -0.01705 -0.14154 -0.00802
21 -0.02442 0.05667 -0.05284 0.00085 0.00207 -0.01085
22 -0.04861 -0.06771 -0.00146 -0.05306 -0.00241 -0.07251
23 0.03458 0.00547 0.04061 -0.01402 -0.10639 -0.00672
24 -0.06200 0.06430 -0.01830 0.07935 -0.03543 0.11210
25 -0.05802 0.00170 0.00891 0.00600 -0.06092 0.01318
26 -0.05357 -0.01663 -0.06719 -0.00258 -0.00681 -0.00308
27 -0.02745 -0.03890 0.00675 -0.02036 -0.03121 -0.02597
28 -0.00547 0.00202 0.02931 0.00147 0.00225 0.00180
29 0.01735 0.00595 -0.02618 -0.00567 -0.00493 0.00020
30 -0.00076 0.00330 0.01709 0.00047 -0.00020 0.00482
31 -0.01970 -0.00832 0.12368 -0.00164 -0.12042 0.00010
32 0.02687 0.01052 0.05902 0.00065 -0.02799 0.00301
33 -0.01075 -0.00202 0.06500 -0.00261 -0.06377 -0.00191
34 -0.07316 -0.03219 -0.05036 -0.00610 -0.00228 -0.01515
35 0.02113 0.00998 0.05161 0.00218 -0.02556 0.00621
36 -0.03981 -0.01542 -0.02581 -0.00298 -0.00396 -0.00375
37 -0.07811 -0.02453 -0.04072 0.00147 -0.00864 -0.00359
38 0.02402 0.00804 0.05581 0.00044 -0.02478 -0.00113
39 -0.04590 -0.01147 -0.03140 0.00051 0.00018 0.00099
40 0.06545 0.06812 0.06170 -0.19894 0.07786 0.03601
41 -0.06443 -0.01655 0.13259 0.01837 0.09938 0.00947
42 0.10395 -0.03012 0.01355 0.30189 0.00810 -0.02323
43 0.17431 -0.14857 0.01076 -0.31512 0.09751 0.32096
44 -0.05969 -0.05019 -0.08730 -0.02968 -0.06251 0.00796
45 0.00882 0.31258 -0.02333 0.47100 0.00597 -0.46728
46 -0.01388 -0.02495 -0.17546 0.20133 0.11373 0.19905
47 0.09920 0.02551 0.03055 0.00526 -0.17945 0.01848
48 0.00134 0.01389 -0.02558 -0.29119 0.09892 -0.31761
49 0.06623 -0.11762 0.04600 0.06879 -0.03430 -0.04882
50 -0.03998 0.11209 -0.04590 -0.05162 0.02081 0.03426
51 0.02315 -0.01995 0.01361 0.03299 -0.01536 -0.02520
25 26 27 28 29 30
P.Frequency 838.03 886.00 903.89 917.92 1034.86 1089.75
1 -0.00326 -0.00340 0.00199 0.02856 -0.13882 -0.01759
2 0.00059 -0.00150 0.00005 -0.00208 -0.00976 -0.00075
3 -0.00149 -0.00028 0.00121 0.01536 -0.07092 -0.00837
4 -0.00072 -0.00562 -0.00015 -0.01273 0.11783 0.01959
5 0.00723 0.00260 0.00263 -0.03759 0.03587 0.00457
6 0.00142 0.01051 0.00042 -0.00355 0.06026 0.01044
7 0.02213 0.02323 -0.00535 0.00234 0.06395 0.00298
8 -0.00340 -0.00189 -0.00553 0.06923 -0.08587 -0.02870
9 -0.03339 -0.03801 -0.00333 -0.00303 0.04229 0.00235
10 -0.01501 -0.07174 -0.00608 0.01143 0.01131 -0.02156
11 0.00598 -0.00869 0.02228 0.08862 0.00767 0.05775
12 0.02061 0.10462 -0.00270 0.02228 0.00715 -0.01222
13 0.01164 0.03949 0.00114 -0.07676 -0.08215 0.06148
14 0.00992 0.00459 0.02667 -0.05726 -0.00680 0.04521
15 -0.00882 -0.04045 0.01952 -0.06008 -0.05505 0.04171
16 -0.00362 -0.00659 0.05036 0.11407 0.00449 0.07847
17 -0.00355 0.00682 -0.01373 -0.09335 -0.00209 -0.12156
18 0.01668 -0.00876 -0.05989 0.06913 0.00204 0.05020
19 0.07495 -0.01800 -0.00638 0.06996 0.00708 -0.03595
20 0.00173 -0.00212 0.00369 0.02834 0.07204 -0.04782
21 -0.11118 0.01641 0.03422 0.04777 0.01065 -0.02405
22 -0.06479 0.01358 0.00876 -0.01960 0.01455 -0.00128
23 -0.01339 0.00116 -0.00667 -0.00329 -0.01488 0.03997
24 0.10915 -0.01943 -0.00996 -0.01381 0.00510 -0.00310
25 0.01640 0.00190 -0.00496 -0.06934 -0.00715 -0.00479
26 0.00369 0.00094 0.00316 -0.02223 -0.00184 -0.00835
27 -0.03120 0.00918 0.00095 -0.04434 -0.00415 -0.00261
28 -0.00774 0.00117 -0.03824 -0.01524 0.00125 -0.00643
29 0.00050 -0.00122 0.00195 0.01378 -0.00209 0.01104
30 -0.00192 0.00025 0.00514 -0.00918 0.00086 -0.00551
31 -0.01180 -0.00001 -0.00264 0.07502 -0.11637 -0.02104
32 -0.00285 -0.00018 -0.00235 0.02116 -0.00925 -0.00398
33 -0.00171 0.00032 -0.00302 0.03964 -0.06181 -0.01261
34 0.00418 -0.00464 0.00631 0.00261 -0.07959 -0.00704
35 -0.00203 0.00187 -0.00215 0.01943 -0.04590 -0.01035
36 0.00461 0.00105 0.00500 0.00451 -0.05107 -0.00460
37 -0.00209 -0.00172 0.00786 0.00656 -0.06355 -0.00068
38 -0.00390 -0.00017 -0.00283 0.01871 -0.04309 -0.00860
39 0.00223 -0.00039 0.00322 -0.00038 -0.03021 -0.00143
40 0.02527 0.40626 -0.04430 0.22750 -0.01080 -0.35616
41 0.01109 0.02313 0.03051 0.04606 0.00861 0.14311
42 -0.06358 -0.66799 -0.01669 0.08762 -0.01455 -0.22157
43 -0.04220 -0.16216 0.04547 -0.11222 -0.09790 0.04347
44 0.01009 -0.02045 0.05767 -0.00100 0.01937 0.13922
45 0.06843 0.26213 -0.05972 -0.03411 -0.05251 0.03346
46 -0.37376 0.05155 0.09560 0.07722 -0.00854 -0.41040
47 -0.05773 0.00716 0.01275 0.02220 0.07881 0.05157
48 0.58118 -0.08790 -0.08923 0.04805 -0.00440 -0.27639
49 0.13479 0.01167 0.65662 -0.03883 0.00434 -0.07159
50 -0.11862 -0.00906 -0.56577 0.02606 -0.00992 0.06444
51 0.04276 0.00454 0.22511 -0.01855 -0.00391 -0.02007
31 32 33 34 35 36
P.Frequency 1120.68 1167.48 1174.34 1225.42 1240.67 1297.67
1 -0.03290 -0.05887 -0.03309 0.01828 0.05549 0.00392
2 -0.03473 -0.00209 -0.08699 -0.06438 -0.05697 -0.02081
3 -0.01388 0.10364 -0.03020 0.01651 0.03711 0.00357
4 0.04040 0.03272 0.06411 -0.01534 -0.07395 -0.00110
5 -0.01150 -0.00480 0.01309 0.05247 0.07211 0.02076
6 0.02176 -0.04040 0.04253 -0.01266 -0.04852 -0.00189
7 0.00357 -0.00741 -0.03736 -0.00154 0.08449 -0.05119
8 0.07083 0.01675 0.08753 0.00761 -0.10313 -0.08282
9 0.00291 -0.00683 -0.02052 0.00170 0.05578 -0.03326
10 0.01700 -0.00752 -0.04289 -0.02438 0.04355 0.02882
11 -0.07799 0.00057 0.00908 0.01316 -0.01307 -0.01320
12 0.00914 -0.00448 -0.03038 -0.01581 0.02916 0.01742
13 -0.00754 0.00490 0.02835 0.01163 -0.03964 -0.03214
14 0.07195 -0.00596 -0.03043 -0.02482 0.02009 0.07769
15 -0.00237 0.00396 0.01808 0.00627 -0.02469 -0.01822
16 0.01161 -0.00121 -0.00633 0.02756 -0.02132 -0.00214
17 0.00894 0.00298 0.00409 0.03459 -0.04884 0.03759
18 0.00611 -0.00063 -0.00354 0.01798 -0.01526 0.00105
19 -0.02108 0.00437 0.02275 -0.05074 0.02150 0.08686
20 -0.09526 -0.00473 -0.02795 0.06510 0.01256 -0.05742
21 -0.01879 0.00112 0.01132 -0.02746 0.01411 0.05192
22 -0.01482 -0.00101 -0.01756 0.04251 -0.03599 0.00233
23 0.05782 0.00559 0.03583 -0.16285 0.05123 0.07632
24 -0.00612 0.00081 -0.00690 0.01928 -0.02190 0.00274
25 -0.00668 -0.00064 0.00004 0.00529 0.00867 -0.02287
26 -0.01837 -0.00114 -0.00875 0.01857 -0.00118 -0.00575
27 -0.00512 -0.00186 -0.00085 0.00402 0.00552 -0.01441
28 -0.00277 -0.00005 -0.00076 0.00089 0.00030 -0.00231
29 0.00003 -0.00000 0.00049 -0.00053 0.00040 -0.00181
30 -0.00143 0.00002 -0.00028 0.00113 -0.00050 -0.00072
31 0.14904 0.13867 0.33946 0.26780 0.18105 0.07702
32 0.04706 0.00070 0.09759 0.05843 0.01655 0.01583
33 0.07401 -0.20573 0.21197 0.13089 0.07602 0.04126
34 -0.10608 -0.43074 -0.16611 -0.17429 -0.20309 -0.05040
35 0.04254 -0.11484 0.13765 0.12530 0.14679 0.03146
36 -0.03787 -0.40715 -0.00345 -0.04142 -0.07040 -0.01318
37 -0.06717 0.56041 -0.22401 -0.09984 -0.12823 -0.03329
38 0.04556 0.10933 0.10941 0.13253 0.16016 0.03205
39 -0.06416 0.11700 -0.16960 -0.12127 -0.12947 -0.03451
40 0.29833 -0.03117 -0.24802 0.17663 -0.16798 0.24152
41 -0.14519 0.00856 0.06191 -0.03635 0.03377 -0.06616
42 0.18328 -0.02901 -0.14460 0.11852 -0.11468 0.14853
43 -0.15436 0.01919 0.10947 -0.00515 -0.08235 0.11279
44 0.56368 -0.05238 -0.29912 0.04158 0.16024 -0.44355
45 -0.06558 0.00929 0.05216 -0.00388 -0.04693 0.05775
46 -0.05321 0.02871 0.21769 -0.32194 0.15549 -0.35093
47 -0.09043 -0.01240 -0.08279 0.14365 -0.02612 0.06253
48 -0.04239 0.02224 0.14114 -0.20748 0.10603 -0.22277
49 0.01193 0.00192 0.00305 0.01044 -0.01537 0.02271
50 -0.00885 -0.00091 -0.00390 -0.00883 0.01484 -0.01936
51 0.00793 0.00142 -0.00042 0.00612 -0.00694 0.00422
37 38 39 40 41 42
P.Frequency 1353.52 1440.90 1472.31 1480.97 1494.59 1529.06
1 -0.00759 0.02520 -0.02789 0.05958 0.04484 0.00498
2 -0.01836 0.00091 -0.00149 -0.01467 0.04419 -0.01205
3 -0.00013 0.01780 0.05251 0.02390 0.02591 0.00581
4 0.02952 0.00569 0.00014 0.03524 0.00510 -0.01029
5 0.01218 -0.00803 -0.00418 -0.02095 0.01527 0.01113
6 0.01673 0.00396 0.01044 0.02006 0.00303 -0.00640
7 -0.10410 0.05114 -0.00436 -0.02045 0.00436 0.05178
8 -0.09387 -0.00477 0.00972 0.03786 -0.00925 -0.03342
9 -0.06875 0.03204 -0.00276 -0.01353 0.00316 0.03384
10 -0.00054 -0.04230 0.00515 -0.00475 -0.02853 -0.09466
11 0.08841 -0.01009 -0.00040 0.01107 0.00984 0.00188
12 0.00147 -0.02762 0.00316 -0.00282 -0.01771 -0.06177
13 0.04756 -0.02710 0.00216 0.02248 0.01463 0.02913
14 0.03516 0.00210 -0.00377 -0.02470 -0.00245 0.02710
15 0.03276 -0.01782 0.00123 0.01402 0.00926 0.02031
16 -0.02069 0.11478 -0.01564 -0.05923 -0.00203 0.01216
17 -0.10514 0.06015 -0.00284 -0.01043 -0.00779 -0.02749
18 -0.01528 0.07371 -0.00995 -0.03762 -0.00180 0.00646
19 -0.03208 -0.08013 0.01802 0.06675 -0.00765 -0.05950
20 0.03196 -0.03719 0.00235 0.00552 0.00128 0.00699
21 -0.01857 -0.05308 0.01195 0.04227 -0.00468 -0.03665
22 -0.04279 -0.09970 0.00010 0.00797 0.02618 0.13347
23 -0.00681 0.01647 -0.00619 -0.01383 0.01371 0.06702
24 -0.02777 -0.06245 0.00057 0.00487 0.01710 0.08702
25 0.05261 0.06030 -0.00198 -0.01504 -0.01408 -0.07292
26 0.02411 0.01011 0.00076 0.00009 -0.00660 -0.03495
27 0.03434 0.03853 -0.00321 -0.00949 -0.00947 -0.04772
28 0.00187 -0.00430 0.00036 0.00125 0.00011 0.00017
29 0.00336 0.00027 -0.00015 -0.00027 0.00040 0.00109
30 -0.00032 -0.00131 0.00011 0.00044 0.00008 -0.00000
31 0.00917 -0.22236 0.29411 -0.52993 0.08071 -0.08249
32 -0.01364 -0.12027 -0.03542 -0.25405 0.03156 -0.05052
33 -0.01395 -0.17294 -0.65180 -0.18378 -0.00249 -0.07252
34 -0.03179 -0.09715 0.28772 -0.30772 -0.13182 -0.00523
35 0.02782 0.06914 -0.29702 0.28254 -0.40005 0.12148
36 0.01218 -0.05640 0.11717 -0.13499 -0.50758 0.09103
37 -0.00016 -0.13128 -0.23188 -0.22716 -0.54215 0.05496
38 0.04246 0.11147 0.36260 0.20296 -0.34704 0.14356
39 -0.03793 -0.07801 -0.22210 -0.14516 0.16569 -0.07801
40 0.32972 0.10391 -0.02226 -0.02547 0.06207 0.18147
41 0.00890 -0.05317 0.00724 0.02011 -0.01190 -0.07005
42 0.21380 0.06620 -0.01343 -0.01640 0.03852 0.11576
43 0.04897 0.04885 -0.00877 -0.02231 0.01677 0.07326
44 0.07420 -0.26264 0.03303 0.13054 -0.00504 -0.11214
45 0.03692 0.02096 -0.00466 -0.01078 0.01051 0.04466
46 0.23972 0.04502 -0.03164 -0.10447 0.03743 0.17998
47 -0.04459 -0.08467 0.01741 0.05864 -0.00944 -0.05272
48 0.15449 0.02225 -0.01794 -0.06094 0.02202 0.10568
49 -0.05045 0.03392 -0.00217 -0.00473 -0.00075 -0.00781
50 0.03997 -0.02961 0.00248 0.00798 0.00200 0.00646
51 -0.01949 0.01076 -0.00066 0.00018 0.00101 -0.00286
43 44 45 46 47 48
P.Frequency 1541.19 1596.91 2619.02 3013.53 3075.89 3102.54
1 -0.00833 0.01775 0.00016 0.03650 -0.02580 -0.03329
2 -0.00549 -0.00951 0.00024 -0.03731 -0.07571 0.02836
3 -0.00372 0.01140 0.00015 0.01515 0.02379 0.07662
4 -0.00127 0.00655 -0.00020 0.00330 -0.00109 0.00065
5 0.01373 0.00827 0.00016 -0.00025 0.00008 -0.00004
6 -0.00124 0.00357 -0.00020 0.00189 -0.00064 0.00000
7 -0.00456 -0.11055 0.00023 -0.00133 -0.00014 0.00012
8 -0.08381 -0.03213 -0.00075 0.00183 -0.00019 0.00015
9 -0.00398 -0.07141 0.00017 -0.00087 -0.00019 -0.00008
10 -0.04719 0.12320 -0.00065 -0.00009 0.00055 -0.00062
11 0.08592 -0.00526 -0.00028 -0.00197 0.00606 -0.00450
12 -0.02835 0.07978 0.00001 -0.00019 0.00052 -0.00046
13 0.04565 -0.04016 0.00021 0.00031 -0.00125 0.00071
14 -0.17613 -0.02721 -0.00065 0.00017 -0.00054 0.00037
15 0.02302 -0.02778 -0.00021 0.00031 -0.00091 0.00050
16 0.00434 0.06241 -0.00079 0.00014 -0.00011 -0.00002
17 0.11152 0.06000 0.00156 0.00041 -0.00013 -0.00001
18 0.00669 0.04159 -0.00019 0.00009 -0.00003 -0.00003
19 0.02790 -0.08558 0.00054 -0.00019 0.00011 0.00007
20 -0.04481 -0.01214 -0.00059 -0.00031 -0.00046 0.00028
21 0.01425 -0.05424 0.00047 -0.00016 0.00010 0.00004
22 -0.01544 0.08270 -0.00043 0.00109 -0.00151 0.00027
23 0.08025 0.02130 0.00091 -0.00003 -0.00007 -0.00004
24 -0.00685 0.05295 -0.00010 0.00072 -0.00093 0.00022
25 -0.00197 -0.02143 0.00014 -0.00067 0.00117 -0.00012
26 -0.00817 -0.00797 -0.00010 -0.00022 -0.00044 0.00031
27 -0.00159 -0.01395 0.00006 -0.00039 0.00045 -0.00052
28 -0.00164 -0.00066 0.02006 0.00001 0.00006 -0.00004
29 -0.00064 -0.00098 0.01824 0.00001 0.00000 -0.00001
30 -0.00018 0.00005 -0.01480 -0.00004 -0.00001 0.00002
31 0.06412 -0.06162 0.00044 -0.27794 -0.13922 0.02875
32 0.02916 -0.04861 -0.00164 0.78970 0.39242 -0.10322
33 0.03210 -0.04599 0.00017 -0.16904 -0.07602 0.03364
34 0.02842 -0.06655 -0.00048 -0.23155 0.50879 0.25166
35 -0.00279 0.04728 0.00014 -0.18965 0.37217 0.21420
36 0.04014 -0.04410 0.00031 0.21642 -0.47377 -0.22806
37 0.04978 -0.08591 0.00003 0.03875 -0.04543 0.10417
38 -0.00186 0.06108 -0.00022 -0.16598 0.14454 -0.45390
39 0.00086 -0.04211 -0.00144 -0.24773 0.28184 -0.71106
40 0.07175 -0.17572 0.00025 0.00196 -0.01030 0.00805
41 0.05797 0.07954 0.00137 0.01683 -0.06749 0.05169
42 0.04982 -0.11475 0.00071 0.00163 -0.00891 0.00679
43 -0.08261 -0.06203 0.00071 -0.00700 0.01924 -0.01054
44 0.26668 0.02862 -0.00021 -0.00337 0.00769 -0.00421
45 -0.04350 -0.03528 -0.00266 -0.00460 0.01351 -0.00742
46 -0.08721 0.10605 0.00020 0.00084 -0.00035 0.00003
47 -0.01232 -0.06689 0.00262 0.00317 0.00367 -0.00258
48 -0.05171 0.06083 -0.00155 0.00132 -0.00026 -0.00010
49 0.03089 0.01040 -0.62789 -0.00077 -0.00086 0.00078
50 -0.01697 -0.01570 -0.58674 -0.00049 -0.00137 0.00099
51 0.01025 -0.00006 0.47260 0.00023 0.00093 -0.00063
49 50 51
P.Frequency 3150.77 3168.35 3188.47
1 -0.00078 0.00016 0.00049
2 -0.00633 -0.00058 0.00072
3 -0.00285 -0.00002 0.00011
4 -0.00045 0.00002 -0.00029
5 0.00008 0.00007 0.00016
6 -0.00022 0.00003 -0.00019
7 0.00267 -0.00033 0.00150
8 -0.00158 -0.00012 0.00023
9 0.00161 -0.00026 0.00100
10 -0.01384 -0.00042 -0.00131
11 -0.07681 0.00262 -0.01709
12 -0.01173 -0.00010 -0.00144
13 0.01098 0.00962 -0.06294
14 0.00576 0.00266 -0.02482
15 0.00772 0.00661 -0.04393
16 -0.00004 -0.00299 -0.00144
17 -0.00079 -0.00032 0.00338
18 -0.00002 -0.00196 -0.00084
19 -0.00004 0.01321 0.00307
20 0.00060 0.07872 0.01132
21 -0.00007 0.01530 0.00286
22 -0.00104 0.00225 0.00048
23 0.00009 -0.00041 0.00019
24 -0.00066 0.00143 0.00029
25 0.00069 -0.00030 -0.00012
26 0.00014 -0.00015 -0.00009
27 0.00044 -0.00021 -0.00008
28 -0.00002 0.00014 0.00004
29 0.00002 -0.00009 -0.00010
30 0.00006 0.00003 0.00003
31 -0.00696 -0.00168 -0.00076
32 0.02054 0.00455 0.00009
33 -0.00423 -0.00112 -0.00020
34 0.02963 0.00104 -0.00614
35 0.01986 0.00115 -0.00442
36 -0.02664 -0.00120 0.00543
37 -0.00915 -0.00063 0.00071
38 0.04030 0.00216 -0.00362
39 0.06728 0.00272 -0.00640
40 0.14795 -0.00396 0.02508
41 0.91332 -0.02731 0.17651
42 0.12914 -0.00364 0.02269
43 -0.14185 -0.10634 0.72390
44 -0.05733 -0.04026 0.27948
45 -0.09960 -0.07446 0.50536
46 0.00081 -0.14418 -0.02247
47 -0.00074 -0.91742 -0.13461
48 0.00056 -0.17263 -0.02588
49 0.00113 -0.00000 0.00115
50 0.00118 -0.00224 -0.00091
51 -0.00058 0.00242 0.00192
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -97.292 || 0.198 0.087 -0.314
2 -0.000 || -0.017 -0.322 0.038
3 -0.000 || -0.033 -0.062 0.065
4 0.000 || 0.088 0.033 -0.332
5 0.000 || -0.276 0.120 -0.093
6 0.000 || -0.091 -0.023 0.047
7 0.000 || 0.157 -0.088 -0.139
8 95.078 || -0.097 0.177 0.248
9 121.588 || -0.129 0.524 0.255
10 171.394 || -0.023 0.057 -0.096
11 181.868 || 0.120 -0.008 -0.054
12 198.054 || 0.051 0.160 0.043
13 287.595 || -0.151 0.443 -0.080
14 321.063 || 0.250 0.203 0.095
15 337.025 || -0.103 -0.018 -0.162
16 397.723 || 0.223 -0.192 0.215
17 459.857 || 0.134 -0.046 -0.196
18 486.783 || -0.413 -0.111 -0.142
19 592.020 || 0.101 0.162 0.106
20 607.438 || -0.122 0.065 0.244
21 664.755 || -0.134 0.629 -0.068
22 705.990 || -0.433 -0.076 0.475
23 716.535 || 0.067 -0.330 -0.053
24 755.978 || 0.416 0.073 -0.555
25 838.032 || -0.492 -0.081 0.631
26 886.001 || 0.068 -0.012 -0.509
27 903.886 || -0.222 -0.044 -0.043
28 917.918 || 0.613 0.266 0.307
29 1034.860 || -0.067 -0.160 0.070
30 1089.749 || 0.166 -0.165 0.064
31 1120.679 || -0.758 0.817 -0.448
32 1167.478 || -0.210 0.116 0.023
33 1174.339 || -1.741 0.723 -1.062
34 1225.421 || 0.270 -0.133 0.176
35 1240.665 || 1.538 -1.887 0.903
36 1297.668 || 0.701 -0.428 0.417
37 1353.525 || -0.546 -0.430 -0.401
38 1440.897 || -1.068 -0.204 -0.707
39 1472.310 || -0.162 0.059 -0.467
40 1480.970 || -0.745 0.110 -0.424
41 1494.591 || 1.155 -0.561 0.697
42 1529.064 || 2.736 0.100 1.791
43 1541.188 || 0.183 0.460 0.165
44 1596.914 || 1.448 0.860 0.895
45 2619.019 || -0.129 0.842 -0.458
46 3013.526 || 1.362 -1.646 0.674
47 3075.894 || -0.516 -0.713 0.213
48 3102.538 || -0.244 0.166 0.938
49 3150.767 || 0.459 -0.550 0.271
50 3168.353 || 0.398 0.545 0.278
51 3188.467 || -0.427 -0.258 -0.299
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -97.292 || 0.006295 0.145 6.137 1.538
2 -0.000 || 0.004582 0.106 4.467 1.120
3 -0.000 || 0.000397 0.009 0.387 0.097
4 0.000 || 0.005155 0.119 5.026 1.260
5 0.000 || 0.004292 0.099 4.184 1.049
6 0.000 || 0.000483 0.011 0.471 0.118
7 0.000 || 0.002236 0.052 2.180 0.546
8 95.078 || 0.004426 0.102 4.314 1.081
9 121.588 || 0.015434 0.356 15.046 3.771
10 171.394 || 0.000567 0.013 0.553 0.139
11 181.868 || 0.000759 0.018 0.740 0.185
12 198.054 || 0.001294 0.030 1.262 0.316
13 287.595 || 0.009791 0.226 9.545 2.392
14 321.063 || 0.004891 0.113 4.768 1.195
15 337.025 || 0.001620 0.037 1.579 0.396
16 397.723 || 0.005767 0.133 5.622 1.409
17 459.857 || 0.002532 0.058 2.468 0.619
18 486.783 || 0.008801 0.203 8.580 2.151
19 592.020 || 0.002069 0.048 2.017 0.505
20 607.438 || 0.003410 0.079 3.324 0.833
21 664.755 || 0.018153 0.419 17.697 4.436
22 705.990 || 0.018131 0.418 17.675 4.430
23 716.535 || 0.005027 0.116 4.901 1.228
24 755.978 || 0.021066 0.486 20.536 5.147
25 838.032 || 0.028041 0.647 27.336 6.852
26 886.001 || 0.011430 0.264 11.142 2.793
27 903.886 || 0.002297 0.053 2.239 0.561
28 917.918 || 0.023428 0.540 22.839 5.724
29 1034.860 || 0.001513 0.035 1.475 0.370
30 1089.749 || 0.002561 0.059 2.497 0.626
31 1120.679 || 0.062508 1.442 60.936 15.273
32 1167.478 || 0.002522 0.058 2.459 0.616
33 1174.339 || 0.202885 4.681 197.783 49.573
34 1225.421 || 0.005271 0.122 5.138 1.288
35 1240.665 || 0.292244 6.742 284.894 71.406
36 1297.668 || 0.036808 0.849 35.882 8.994
37 1353.525 || 0.027922 0.644 27.220 6.822
38 1440.897 || 0.072909 1.682 71.076 17.815
39 1472.310 || 0.010753 0.248 10.483 2.627
40 1480.970 || 0.032348 0.746 31.534 7.904
41 1494.591 || 0.092580 2.136 90.251 22.621
42 1529.064 || 0.463877 10.702 452.211 113.343
43 1541.188 || 0.011805 0.272 11.508 2.884
44 1596.914 || 0.157628 3.637 153.664 38.515
45 2619.019 || 0.040519 0.935 39.500 9.900
46 3013.526 || 0.217597 5.020 212.124 53.167
47 3075.894 || 0.035536 0.820 34.642 8.683
48 3102.538 || 0.041929 0.967 40.875 10.245
49 3150.767 || 0.025450 0.587 24.810 6.218
50 3168.353 || 0.023067 0.532 22.487 5.636
51 3188.467 || 0.014663 0.338 14.294 3.583
----------------------------------------------------------------------------
===============================================================================
Negative Nuclear Hessian Mode 1 Eigenvalue = -97.29 cm**(-1)
-------------------------------------------------------------------------------
Raw step length: 0.302 angstroms ; The Raw step for this mode is:
1 C 6.0000 -0.04033657 0.00321166 0.07902724
2 O 8.0000 0.03257342 -0.00428792 -0.05720374
3 C 6.0000 0.00598988 -0.00103631 -0.01171088
4 C 6.0000 -0.00201711 -0.00012831 -0.00049348
5 C 6.0000 -0.00581569 0.00017075 0.00606907
6 C 6.0000 -0.00644738 -0.00035258 0.00830997
7 C 6.0000 -0.00390291 -0.00141049 0.00543783
8 C 6.0000 0.00734670 -0.00082395 -0.01340163
9 O 8.0000 0.02194899 0.00078307 -0.03584574
10 S 16.0000 -0.00436914 0.00139350 0.00755541
11 H 1.0000 -0.03507010 0.00356972 0.07177648
12 H 1.0000 0.00662279 0.05713644 0.17958765
13 H 1.0000 -0.15126810 -0.04656589 0.09721818
14 H 1.0000 0.00036690 0.00017836 -0.00597329
15 H 1.0000 -0.00737674 0.00053608 0.00802005
16 H 1.0000 -0.00023641 -0.00138697 0.00224032
17 H 1.0000 -0.00175561 0.00234600 0.01217279
Geometry after 100.0% step for mode 1; Step length = 0.302 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.339
1 C 6.0000 -2.64994658 1.94386528 -1.43170067
2 O 8.0000 -1.33194338 2.14804926 -0.91067096
3 C 6.0000 -0.61074998 1.09179371 -0.36761376
4 C 6.0000 0.49166224 1.47443075 0.37395269
5 C 6.0000 1.38342948 0.54774109 0.93113839
6 C 6.0000 1.13290575 -0.80225443 0.70770914
7 C 6.0000 0.02982729 -1.21374246 -0.02722277
8 C 6.0000 -0.91966506 -0.30713809 -0.60614359
9 O 8.0000 -1.91630318 -0.70642588 -1.28665291
10 S 16.0000 2.34101451 -2.00423853 1.31653134
11 H 1.0000 -3.01410562 2.94867681 -1.66002106
12 H 1.0000 -3.31780001 1.47100027 -0.70027321
13 H 1.0000 -2.64622567 1.32407012 -2.33261979
14 H 1.0000 0.65893132 2.53624413 0.51333618
15 H 1.0000 2.22702430 0.87256942 1.52220423
16 H 1.0000 -0.13744725 -2.26332176 -0.23055805
17 H 1.0000 1.49134355 -2.81275152 1.97535530
Geometry after -100.0% step for mode 1; Step length = 0.302 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.339
1 C 6.0000 -2.56927345 1.93744195 -1.58975515
2 O 8.0000 -1.39709022 2.15662510 -0.79626349
3 C 6.0000 -0.62272974 1.09386634 -0.34419201
4 C 6.0000 0.49569645 1.47468737 0.37493965
5 C 6.0000 1.39506086 0.54739960 0.91900025
6 C 6.0000 1.14580050 -0.80154928 0.69108921
7 C 6.0000 0.03763311 -1.21092149 -0.03809843
8 C 6.0000 -0.93435847 -0.30549019 -0.57934032
9 O 8.0000 -1.96020116 -0.70799203 -1.21496143
10 S 16.0000 2.34975278 -2.00702553 1.30142053
11 H 1.0000 -2.94396542 2.94153737 -1.80357401
12 H 1.0000 -3.33104558 1.35672740 -1.05944851
13 H 1.0000 -2.34368947 1.41720190 -2.52705616
14 H 1.0000 0.65819752 2.53588742 0.52528277
15 H 1.0000 2.24177778 0.87149725 1.50616414
16 H 1.0000 -0.13697442 -2.26054781 -0.23503869
17 H 1.0000 1.49485478 -2.81744352 1.95100972
Geometry after 50.0% step for mode 1; Step length = 0.151 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.170
1 C 6.0000 -2.62977830 1.94225945 -1.47121429
2 O 8.0000 -1.34823009 2.15019322 -0.88206909
3 C 6.0000 -0.61374492 1.09231187 -0.36175832
4 C 6.0000 0.49267079 1.47449491 0.37419943
5 C 6.0000 1.38633733 0.54765572 0.92810385
6 C 6.0000 1.13612944 -0.80207815 0.70355415
7 C 6.0000 0.03177874 -1.21303721 -0.02994168
8 C 6.0000 -0.92333842 -0.30672611 -0.59944277
9 O 8.0000 -1.92727768 -0.70681742 -1.26873004
10 S 16.0000 2.34319908 -2.00493528 1.31275364
11 H 1.0000 -2.99657057 2.94689195 -1.69590930
12 H 1.0000 -3.32111140 1.44243205 -0.79006703
13 H 1.0000 -2.57059162 1.34735307 -2.38122888
14 H 1.0000 0.65874787 2.53615495 0.51632282
15 H 1.0000 2.23071267 0.87230138 1.51819421
16 H 1.0000 -0.13732904 -2.26262827 -0.23167821
17 H 1.0000 1.49222136 -2.81392452 1.96926890
Geometry after -50.0% step for mode 1; Step length = 0.151 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.170
1 C 6.0000 -2.58944173 1.93904778 -1.55024153
2 O 8.0000 -1.38080351 2.15448114 -0.82486535
3 C 6.0000 -0.61973480 1.09334818 -0.35004745
4 C 6.0000 0.49468790 1.47462322 0.37469291
5 C 6.0000 1.39215302 0.54748497 0.92203478
6 C 6.0000 1.14257682 -0.80172557 0.69524419
7 C 6.0000 0.03568165 -1.21162673 -0.03537951
8 C 6.0000 -0.93068512 -0.30590217 -0.58604114
9 O 8.0000 -1.94922667 -0.70760049 -1.23288430
10 S 16.0000 2.34756822 -2.00632878 1.30519823
11 H 1.0000 -2.96150047 2.94332223 -1.76768577
12 H 1.0000 -3.32773419 1.38529561 -0.96965468
13 H 1.0000 -2.41932352 1.39391896 -2.47844706
14 H 1.0000 0.65838097 2.53597659 0.52229612
15 H 1.0000 2.23808941 0.87176530 1.51017416
16 H 1.0000 -0.13709263 -2.26124130 -0.23391853
17 H 1.0000 1.49397697 -2.81627052 1.95709611
Geometry after 58.9% step for mode 1; Step length = 0.178 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.200
1 C 6.0000 -2.63338135 1.94254633 -1.46415520
2 O 8.0000 -1.34532047 2.14981020 -0.88717880
3 C 6.0000 -0.61320987 1.09221930 -0.36280440
4 C 6.0000 0.49249061 1.47448344 0.37415535
5 C 6.0000 1.38581784 0.54767097 0.92864597
6 C 6.0000 1.13555353 -0.80210964 0.70429644
7 C 6.0000 0.03143012 -1.21316321 -0.02945595
8 C 6.0000 -0.92268217 -0.30679971 -0.60063987
9 O 8.0000 -1.92531709 -0.70674747 -1.27193195
10 S 16.0000 2.34280881 -2.00481081 1.31342852
11 H 1.0000 -2.99970320 2.94721081 -1.68949788
12 H 1.0000 -3.32051982 1.44753575 -0.77402541
13 H 1.0000 -2.58410361 1.34319358 -2.37254489
14 H 1.0000 0.65878064 2.53617088 0.51578926
15 H 1.0000 2.23005374 0.87234927 1.51891060
16 H 1.0000 -0.13735016 -2.26275217 -0.23147809
17 H 1.0000 1.49206454 -2.81371497 1.97035624
Geometry after -58.9% step for mode 1; Step length = 0.178 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.200
1 C 6.0000 -2.58583868 1.93876090 -1.55730062
2 O 8.0000 -1.38371313 2.15486416 -0.81975564
3 C 6.0000 -0.62026985 1.09344075 -0.34900138
4 C 6.0000 0.49486807 1.47463468 0.37473699
5 C 6.0000 1.39267250 0.54746972 0.92149266
6 C 6.0000 1.14315273 -0.80169407 0.69450190
7 C 6.0000 0.03603028 -1.21150074 -0.03586525
8 C 6.0000 -0.93134136 -0.30582857 -0.58484404
9 O 8.0000 -1.95118726 -0.70767044 -1.22968239
10 S 16.0000 2.34795849 -2.00645325 1.30452334
11 H 1.0000 -2.95836784 2.94300336 -1.77409719
12 H 1.0000 -3.32832577 1.38019191 -0.98569631
13 H 1.0000 -2.40581153 1.39807845 -2.48713106
14 H 1.0000 0.65834820 2.53596066 0.52282968
15 H 1.0000 2.23874834 0.87171741 1.50945778
16 H 1.0000 -0.13707151 -2.26111741 -0.23411864
17 H 1.0000 1.49413379 -2.81648007 1.95600878
Geometry after 29.5% step for mode 1; Step length = 0.089 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.100
1 C 6.0000 -2.62149568 1.94159997 -1.48744156
2 O 8.0000 -1.35491864 2.15107369 -0.87032301
3 C 6.0000 -0.61497487 1.09252466 -0.35935364
4 C 6.0000 0.49308498 1.47452125 0.37430076
5 C 6.0000 1.38753151 0.54762066 0.92685764
6 C 6.0000 1.13745333 -0.80200575 0.70184781
7 C 6.0000 0.03258016 -1.21274759 -0.03105827
8 C 6.0000 -0.92484697 -0.30655693 -0.59669091
9 O 8.0000 -1.93178463 -0.70697821 -1.26136956
10 S 16.0000 2.34409623 -2.00522142 1.31120223
11 H 1.0000 -2.98936936 2.94615895 -1.71064771
12 H 1.0000 -3.32247131 1.43069979 -0.82694313
13 H 1.0000 -2.53953059 1.35691480 -2.40119143
14 H 1.0000 0.65867253 2.53611833 0.51754937
15 H 1.0000 2.23222739 0.87219130 1.51654739
16 H 1.0000 -0.13728050 -2.26234348 -0.23213823
17 H 1.0000 1.49258185 -2.81440624 1.96676937
Geometry after -29.5% step for mode 1; Step length = 0.089 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.100
1 C 6.0000 -2.59772434 1.93970726 -1.53401427
2 O 8.0000 -1.37411496 2.15360067 -0.83661143
3 C 6.0000 -0.61850485 1.09313539 -0.35245213
4 C 6.0000 0.49427371 1.47459687 0.37459158
5 C 6.0000 1.39095884 0.54752003 0.92328099
6 C 6.0000 1.14125293 -0.80179797 0.69695054
7 C 6.0000 0.03488024 -1.21191635 -0.03426292
8 C 6.0000 -0.92917656 -0.30607135 -0.58879300
9 O 8.0000 -1.94471972 -0.70743970 -1.24024478
10 S 16.0000 2.34667107 -2.00604264 1.30674964
11 H 1.0000 -2.96870168 2.94405523 -1.75294736
12 H 1.0000 -3.32637428 1.39702787 -0.93277858
13 H 1.0000 -2.45038455 1.38435723 -2.45848451
14 H 1.0000 0.65845631 2.53601322 0.52106958
15 H 1.0000 2.23657469 0.87187537 1.51182098
16 H 1.0000 -0.13714117 -2.26152610 -0.23345851
17 H 1.0000 1.49361648 -2.81578880 1.95959564
vib:animation F
Task times cpu: 20515.3s wall: 20563.3s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
S 6-311++G(2d,2p) 15 37 7s6p2d
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 6.000 2.096
2 8.000 1.576
3 6.000 1.635
4 6.000 1.635
5 6.000 1.635
6 6.000 1.635
7 6.000 1.635
8 6.000 1.635
9 8.000 1.576
10 16.000 2.023
11 1.000 1.172
12 1.000 1.172
13 1.000 1.172
14 1.000 1.172
15 1.000 1.172
16 1.000 1.172
17 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -4.93144786 3.66730357 -2.85486180 2.096
2 -2.57856286 4.06732750 -1.61281919 1.576
3 -1.16546934 2.06514930 -0.67255893 1.635
4 0.93291868 2.78651258 0.70760066 1.635
5 2.62529271 1.03475791 1.74812753 1.635
6 2.15306522 -1.51537478 1.32167279 1.635
7 0.06374083 -2.29097523 -0.06171958 1.635
8 -1.75179823 -0.57884979 -1.12011988 1.635
9 -3.66276550 -1.33643115 -2.36368282 1.576
10 4.43213243 -3.79009497 2.47360584 2.023
11 -5.62956084 5.56544540 -3.27262281 1.172
12 -6.28224816 2.67181523 -1.66269593 1.172
13 -4.71478616 2.59012649 -4.59172796 1.172
14 1.24450630 4.79246940 0.98135261 1.172
15 4.22240571 1.64790406 2.86139321 1.172
16 -0.25929088 -4.27443695 -0.43992513 1.172
17 2.82154829 -5.31976294 3.70987701 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 88, 0 ) 0
2 ( 39, 0 ) 0
3 ( 29, 0 ) 0
4 ( 43, 0 ) 0
5 ( 44, 0 ) 0
6 ( 26, 0 ) 0
7 ( 41, 0 ) 0
8 ( 31, 0 ) 0
9 ( 75, 0 ) 0
10 ( 95, 0 ) 0
11 ( 31, 0 ) 0
12 ( 32, 0 ) 0
13 ( 30, 0 ) 0
14 ( 69, 0 ) 0
15 ( 66, 0 ) 0
16 ( 71, 0 ) 0
17 ( 57, 0 ) 0
number of -cosmo- surface points = 867
molecular surface = 176.577 angstrom**2
molecular volume = 99.951 angstrom**3
G(cav/disp) = 1.743 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 17
No. of electrons : 82
Alpha electrons : 41
Beta electrons : 41
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 368
number of shells: 156
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 19.0 434
O 0.60 49 17.0 434
S 1.00 88 21.0 590
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 844
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 8.11390E-07
Largest S eigenvalue : 9.16306E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
8.11D-07 1.84D-06 6.36D-06 9.16D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H7O2S1 charge=-1 mult=1
Time after variat. SCF: 24052.8
Time prior to 1st pass: 24052.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62245998
Stack Space remaining (MW): 62.26 62256812
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -819.7916303884 -1.39D+03 2.46D-07 4.15D-09 24080.1
d= 0,ls=0.0,diis 2 -819.7916303882 1.69D-10 1.87D-07 5.38D-09 24107.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62242502
Stack Space remaining (MW): 62.26 62256812
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -819.8828378920 -9.12D-02 7.33D-03 1.72D-02 24141.2
d= 0,ls=0.0,diis 2 -819.8877856804 -4.95D-03 4.74D-04 1.75D-02 24174.4
d= 0,ls=0.0,diis 3 -819.8895555175 -1.77D-03 3.35D-04 3.40D-03 24208.5
d= 0,ls=0.0,diis 4 -819.8898093988 -2.54D-04 1.30D-04 6.15D-04 24242.9
d= 0,ls=0.0,diis 5 -819.8898554809 -4.61D-05 4.05D-05 4.63D-05 24277.0
d= 0,ls=0.0,diis 6 -819.8898598945 -4.41D-06 7.92D-06 7.12D-06 24310.4
d= 0,ls=0.0,diis 7 -819.8898618666 -1.97D-06 3.65D-06 4.76D-07 24344.4
d= 0,ls=0.0,diis 8 -819.8898617052 1.61D-07 1.64D-06 6.80D-08 24377.0
Total DFT energy = -819.889861705225
One electron energy = -2276.470721370465
Coulomb energy = 960.137467652905
Exchange-Corr. energy = -83.816288215394
Nuclear repulsion energy = 566.768193049980
COSMO energy = 13.491487177748
Numeric. integr. density = 81.999928090993
Total iterative time = 324.1s
COSMO solvation results
-----------------------
gas phase energy = -819.791630388242
sol phase energy = -819.889861705225
(electrostatic) solvation energy = 0.098231316983 ( 61.64 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-8.885294D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 0.654154 10 S s 262 0.410929 10 S s
Vector 2 Occ=2.000000D+00 E=-1.915510D+01
MO Center= -1.4D+00, 2.2D+00, -8.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.552751 2 O s 31 0.463117 2 O s
39 0.044762 2 O s
Vector 3 Occ=2.000000D+00 E=-1.906471D+01
MO Center= -1.9D+00, -7.1D-01, -1.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.552712 9 O s 234 0.463225 9 O s
242 0.047431 9 O s 213 0.026311 8 C s
Vector 4 Occ=2.000000D+00 E=-1.022646D+01
MO Center= -9.3D-01, -3.0D-01, -5.9D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.564267 8 C s 205 0.452073 8 C s
213 0.049439 8 C s 209 0.034963 8 C s
59 0.033843 3 C s 60 0.027105 3 C s
Vector 5 Occ=2.000000D+00 E=-1.022329D+01
MO Center= -6.2D-01, 1.1D+00, -3.6D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564274 3 C s 60 0.451883 3 C s
68 0.063377 3 C s 204 -0.033909 8 C s
64 0.031596 3 C s 205 -0.027175 8 C s
Vector 6 Occ=2.000000D+00 E=-1.021339D+01
MO Center= -2.6D+00, 1.9D+00, -1.5D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565251 1 C s 2 0.453111 1 C s
10 0.079709 1 C s 6 0.027245 1 C s
Vector 7 Occ=2.000000D+00 E=-1.020508D+01
MO Center= 1.1D+00, -8.0D-01, 7.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565243 6 C s 147 0.452657 6 C s
155 0.051185 6 C s 159 -0.038208 6 C s
151 0.035913 6 C s 217 0.030295 8 C s
Vector 8 Occ=2.000000D+00 E=-1.017115D+01
MO Center= 5.0D-01, 1.5D+00, 3.8D-01, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.564253 4 C s 89 0.451988 4 C s
97 0.039729 4 C s 93 0.037520 4 C s
117 0.031853 5 C s 184 0.027103 7 C s
118 0.025612 5 C s
Vector 9 Occ=2.000000D+00 E=-1.016639D+01
MO Center= 1.4D+00, 5.5D-01, 9.2D-01, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.564254 5 C s 118 0.452038 5 C s
126 0.045208 5 C s 122 0.037483 5 C s
88 -0.031976 4 C s 89 -0.025507 4 C s
Vector 10 Occ=2.000000D+00 E=-1.015985D+01
MO Center= 3.4D-02, -1.2D+00, -3.3D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565140 7 C s 176 0.452765 7 C s
184 0.040449 7 C s 180 0.037025 7 C s
Vector 11 Occ=2.000000D+00 E=-7.939456D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 0.589686 10 S s 264 0.521122 10 S s
263 -0.320500 10 S s 262 -0.119585 10 S s
266 0.027931 10 S s
Vector 12 Occ=2.000000D+00 E=-5.902950D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.592117 10 S py 273 -0.384390 10 S pz
269 0.316369 10 S py 270 -0.205358 10 S pz
279 0.051839 10 S py 271 -0.039167 10 S px
280 -0.033446 10 S pz
Vector 13 Occ=2.000000D+00 E=-5.899502D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.700469 10 S px 268 0.374383 10 S px
273 -0.095508 10 S pz 278 0.060469 10 S px
270 -0.051005 10 S pz
Vector 14 Occ=2.000000D+00 E=-5.893695D+00
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 0.586025 10 S pz 272 0.386230 10 S py
270 0.313348 10 S pz 269 0.206535 10 S py
271 0.088391 10 S px 280 0.049025 10 S pz
268 0.047278 10 S px 279 0.032470 10 S py
Vector 15 Occ=2.000000D+00 E=-1.056878D+00
MO Center= -1.4D+00, 1.9D+00, -8.6D-01, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.500311 2 O s 39 0.330602 2 O s
31 -0.168287 2 O s 64 0.129328 3 C s
30 -0.108947 2 O s 6 0.105692 1 C s
68 0.092175 3 C s 209 0.071864 8 C s
37 -0.064666 2 O py 238 0.064797 9 O s
Vector 16 Occ=2.000000D+00 E=-9.851773D-01
MO Center= -1.6D+00, -5.1D-01, -1.0D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.459099 9 O s 242 0.377534 9 O s
209 0.189394 8 C s 234 -0.160624 9 O s
213 0.159199 8 C s 233 -0.104122 9 O s
68 -0.103585 3 C s 35 -0.097957 2 O s
39 -0.093023 2 O s 205 -0.092763 8 C s
Vector 17 Occ=2.000000D+00 E=-8.497217D-01
MO Center= 6.4D-01, -7.4D-02, 4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.273682 6 C s 122 0.223396 5 C s
93 0.202129 4 C s 180 0.174411 7 C s
266 0.156860 10 S s 64 0.143035 3 C s
242 -0.103557 9 O s 147 -0.099801 6 C s
238 -0.094529 9 O s 265 -0.088188 10 S s
Vector 18 Occ=2.000000D+00 E=-7.796555D-01
MO Center= 5.0D-01, -3.8D-02, 3.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.335992 10 S s 64 -0.217908 3 C s
93 -0.212168 4 C s 151 0.191144 6 C s
265 -0.184288 10 S s 267 0.160974 10 S s
6 0.133463 1 C s 68 -0.125262 3 C s
264 -0.113556 10 S s 155 0.099320 6 C s
Vector 19 Occ=2.000000D+00 E=-7.220182D-01
MO Center= 2.8D-01, -5.9D-01, 1.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 -0.310737 10 S s 180 0.291091 7 C s
209 0.175814 8 C s 265 0.167571 10 S s
267 -0.151704 10 S s 184 0.148335 7 C s
93 -0.124845 4 C s 238 -0.125376 9 O s
6 0.123700 1 C s 176 -0.109057 7 C s
Vector 20 Occ=2.000000D+00 E=-7.210601D-01
MO Center= -1.3D-01, 6.5D-01, -2.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.262249 5 C s 6 0.238150 1 C s
266 -0.225975 10 S s 64 -0.147309 3 C s
265 0.122120 10 S s 93 0.121375 4 C s
68 -0.111948 3 C s 126 0.112321 5 C s
209 -0.110432 8 C s 267 -0.110300 10 S s
Vector 21 Occ=2.000000D+00 E=-6.641810D-01
MO Center= -6.2D-01, 5.6D-01, -3.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.277800 1 C s 266 0.252472 10 S s
35 -0.169003 2 O s 151 -0.162499 6 C s
64 0.158010 3 C s 39 -0.136540 2 O s
265 -0.134344 10 S s 267 0.126273 10 S s
122 -0.119914 5 C s 93 0.112677 4 C s
Vector 22 Occ=2.000000D+00 E=-6.040972D-01
MO Center= 1.2D-02, 3.2D-01, 2.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.227237 4 C s 180 0.192238 7 C s
209 -0.150446 8 C s 64 -0.133966 3 C s
211 -0.130733 8 C py 97 0.123211 4 C s
122 -0.119747 5 C s 66 0.110098 3 C py
330 0.098853 14 H s 207 -0.090345 8 C py
Vector 23 Occ=2.000000D+00 E=-5.711974D-01
MO Center= -2.6D-01, 2.1D-01, -1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.220118 6 C s 209 -0.193415 8 C s
266 -0.141957 10 S s 64 0.129834 3 C s
122 -0.128941 5 C s 6 0.124123 1 C s
181 0.122251 7 C px 238 0.108651 9 O s
155 0.107031 6 C s 213 -0.106332 8 C s
Vector 24 Occ=2.000000D+00 E=-5.183955D-01
MO Center= -5.5D-01, 8.9D-01, -3.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.134473 2 O px 37 -0.132886 2 O py
340 0.115472 15 H s 41 -0.112106 2 O py
122 0.104773 5 C s 40 0.101311 2 O px
7 -0.098490 1 C px 65 -0.098315 3 C px
126 0.097222 5 C s 184 0.093615 7 C s
Vector 25 Occ=2.000000D+00 E=-4.898142D-01
MO Center= -3.3D-01, 5.5D-01, -1.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.132689 5 C py 211 0.129317 8 C py
181 0.116862 7 C px 94 0.114528 4 C px
37 -0.113543 2 O py 152 -0.102388 6 C px
41 -0.099030 2 O py 65 -0.094509 3 C px
153 -0.093375 6 C py 120 0.092234 5 C py
Vector 26 Occ=2.000000D+00 E=-4.660479D-01
MO Center= 5.8D-01, -2.4D-01, 4.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
282 0.198011 10 S py 95 0.135592 4 C py
283 -0.135598 10 S pz 360 -0.124193 17 H s
153 -0.116610 6 C py 213 0.114768 8 C s
97 0.112627 4 C s 279 0.110216 10 S py
155 0.103336 6 C s 330 0.100894 14 H s
Vector 27 Occ=2.000000D+00 E=-4.626482D-01
MO Center= -1.9D+00, 1.7D+00, -1.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.202418 1 C pz 38 0.194148 2 O pz
42 0.170737 2 O pz 5 0.142863 1 C pz
34 0.133075 2 O pz 320 -0.131910 13 H s
36 -0.128305 2 O px 310 0.128315 12 H s
13 0.114054 1 C pz 40 -0.110809 2 O px
Vector 28 Occ=2.000000D+00 E=-4.317740D-01
MO Center= -3.6D-01, 3.0D-03, -2.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.163418 9 O s 182 -0.144446 7 C py
209 -0.136156 8 C s 64 0.131793 3 C s
239 -0.121518 9 O px 350 0.121964 16 H s
95 -0.112378 4 C py 186 -0.108659 7 C py
349 0.103044 16 H s 36 -0.102528 2 O px
Vector 29 Occ=2.000000D+00 E=-4.278319D-01
MO Center= -8.6D-01, 1.1D+00, -4.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.183244 1 C py 300 0.150057 11 H s
4 0.130759 1 C py 12 0.119352 1 C py
299 0.118532 11 H s 37 0.109271 2 O py
211 0.107172 8 C py 41 0.098537 2 O py
340 0.090392 15 H s 64 0.084132 3 C s
Vector 30 Occ=2.000000D+00 E=-4.114817D-01
MO Center= -4.8D-01, -2.0D-01, -3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.182369 9 O px 242 -0.163443 9 O s
182 -0.153386 7 C py 243 0.148478 9 O px
210 -0.145890 8 C px 95 -0.139525 4 C py
235 0.129285 9 O px 238 -0.128271 9 O s
212 -0.115184 8 C pz 123 -0.111920 5 C px
Vector 31 Occ=2.000000D+00 E=-4.041301D-01
MO Center= 2.6D-01, -2.5D-01, 1.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.144631 10 S px 283 -0.133997 10 S pz
266 0.132260 10 S s 267 0.129590 10 S s
154 -0.121410 6 C pz 94 0.113521 4 C px
360 -0.106598 17 H s 210 0.099942 8 C px
241 -0.099613 9 O pz 125 -0.098067 5 C pz
Vector 32 Occ=2.000000D+00 E=-3.845564D-01
MO Center= -1.1D-01, -1.0D-01, -3.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.145888 8 C pz 360 -0.132111 17 H s
282 0.118228 10 S py 266 0.115851 10 S s
9 -0.112920 1 C pz 283 -0.110043 10 S pz
267 0.107064 10 S s 96 0.105643 4 C pz
281 0.101431 10 S px 241 0.100608 9 O pz
Vector 33 Occ=2.000000D+00 E=-3.623146D-01
MO Center= -4.1D-01, 6.8D-01, -2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.133301 1 C py 65 -0.118845 3 C px
300 0.114813 11 H s 153 0.113025 6 C py
37 -0.112365 2 O py 124 -0.106314 5 C py
340 -0.106636 15 H s 41 -0.105511 2 O py
159 0.104609 6 C s 239 -0.098972 9 O px
Vector 34 Occ=2.000000D+00 E=-3.504885D-01
MO Center= 1.2D+00, -8.6D-01, 6.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.315574 10 S px 278 0.174296 10 S px
267 0.171423 10 S s 284 0.144983 10 S px
282 -0.134800 10 S py 72 0.132478 3 C s
154 -0.124863 6 C pz 153 0.123551 6 C py
271 -0.121348 10 S px 266 0.118514 10 S s
Vector 35 Occ=2.000000D+00 E=-3.449953D-01
MO Center= -1.2D+00, 1.0D+00, -7.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.251119 2 O py 41 0.226214 2 O py
33 0.173755 2 O py 39 0.165384 2 O s
72 -0.163778 3 C s 217 0.160934 8 C s
70 -0.128741 3 C py 244 0.115563 9 O py
159 -0.114770 6 C s 240 0.115272 9 O py
Vector 36 Occ=2.000000D+00 E=-3.376963D-01
MO Center= -1.4D+00, 7.7D-01, -8.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.197330 2 O pz 241 -0.188646 9 O pz
42 0.187462 2 O pz 245 -0.177376 9 O pz
34 0.135779 2 O pz 237 -0.130910 9 O pz
320 0.110440 13 H s 212 -0.100811 8 C pz
96 0.100016 4 C pz 9 -0.096570 1 C pz
Vector 37 Occ=2.000000D+00 E=-3.190557D-01
MO Center= 5.1D-01, -2.2D-01, 3.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.186021 10 S px 267 0.137652 10 S s
38 -0.134012 2 O pz 125 0.133590 5 C pz
152 -0.133975 6 C px 42 -0.130427 2 O pz
154 0.122279 6 C pz 360 -0.116196 17 H s
156 -0.109392 6 C px 278 0.108222 10 S px
Vector 38 Occ=2.000000D+00 E=-2.665444D-01
MO Center= 1.4D+00, -8.2D-01, 8.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 0.361568 10 S pz 159 0.270566 6 C s
282 0.253613 10 S py 286 0.242300 10 S pz
280 0.176857 10 S pz 285 0.176857 10 S py
217 -0.132506 8 C s 279 0.129336 10 S py
273 -0.122719 10 S pz 38 0.120874 2 O pz
Vector 39 Occ=2.000000D+00 E=-2.363293D-01
MO Center= -1.5D+00, -4.2D-01, -9.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.351278 9 O py 240 0.340141 9 O py
236 0.239328 9 O py 217 0.221673 8 C s
72 -0.207601 3 C s 215 -0.185172 8 C py
159 -0.168716 6 C s 248 0.144913 9 O py
188 0.133326 7 C s 243 -0.121933 9 O px
Vector 40 Occ=2.000000D+00 E=-2.298734D-01
MO Center= 5.8D-01, -5.2D-01, 3.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.316882 6 C s 283 0.249309 10 S pz
217 -0.198709 8 C s 286 0.189902 10 S pz
183 -0.160710 7 C pz 187 -0.155712 7 C pz
96 0.151011 4 C pz 282 0.148199 10 S py
100 0.140905 4 C pz 102 -0.139853 4 C px
Vector 41 Occ=2.000000D+00 E=-1.857938D-01
MO Center= -4.4D-01, 1.1D-01, -2.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.199273 9 O pz 274 -0.194993 10 S s
241 0.192160 9 O pz 129 0.154622 5 C pz
71 -0.153316 3 C pz 67 -0.151250 3 C pz
125 0.148963 5 C pz 161 -0.142299 6 C py
42 0.141330 2 O pz 38 0.135410 2 O pz
Vector 42 Occ=0.000000D+00 E=-1.881779D-02
MO Center= 5.7D-01, -7.2D-01, 7.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.276865 6 C s 217 -1.198575 8 C s
72 1.089576 3 C s 74 -0.734047 3 C py
362 -0.728128 17 H s 342 -0.625937 15 H s
274 0.532006 10 S s 188 -0.519253 7 C s
104 -0.494783 4 C pz 160 -0.489148 6 C px
Vector 43 Occ=0.000000D+00 E=-7.066052D-03
MO Center= -1.9D-01, 2.7D-01, -3.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.283356 6 C s 217 -4.122679 8 C s
14 3.418904 1 C s 74 -3.048480 3 C py
103 2.273891 4 C py 72 1.922121 3 C s
161 1.888589 6 C py 190 -1.763702 7 C py
274 1.720568 10 S s 352 -1.697913 16 H s
Vector 44 Occ=0.000000D+00 E= 1.872356D-03
MO Center= -8.3D-01, 3.9D-01, -1.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.131555 1 C s 72 -1.797820 3 C s
342 1.397972 15 H s 217 1.382801 8 C s
312 -1.202426 12 H s 302 -1.179272 11 H s
131 -1.092757 5 C px 332 -1.073910 14 H s
362 0.966091 17 H s 322 -0.953388 13 H s
Vector 45 Occ=0.000000D+00 E= 6.117684D-03
MO Center= 1.3D+00, -8.0D-01, 9.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.670616 10 S s 72 -2.238078 3 C s
159 -1.689172 6 C s 332 1.354076 14 H s
101 -1.195189 4 C s 275 -1.106650 10 S px
217 0.968519 8 C s 131 -0.905631 5 C px
362 -0.892769 17 H s 103 -0.807887 4 C py
Vector 46 Occ=0.000000D+00 E= 8.924911D-03
MO Center= 8.1D-01, 2.1D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.853286 3 C s 217 -3.120871 8 C s
159 2.933869 6 C s 14 -1.675846 1 C s
342 -1.581821 15 H s 188 -1.567532 7 C s
332 -1.533314 14 H s 133 1.441848 5 C pz
322 1.233604 13 H s 103 1.197252 4 C py
Vector 47 Occ=0.000000D+00 E= 1.487761D-02
MO Center= 9.9D-01, -7.3D-01, 6.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.067829 3 C s 217 -3.999327 8 C s
274 3.466002 10 S s 188 -3.139633 7 C s
352 2.692765 16 H s 160 -2.463203 6 C px
131 2.288557 5 C px 342 -2.216983 15 H s
190 1.930468 7 C py 332 -1.883992 14 H s
Vector 48 Occ=0.000000D+00 E= 2.783067D-02
MO Center= -1.7D+00, 1.1D+00, -9.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 4.351133 10 S s 161 3.232642 6 C py
217 -2.800693 8 C s 103 2.722112 4 C py
160 -2.709856 6 C px 352 -2.719165 16 H s
190 -2.627457 7 C py 14 -2.588542 1 C s
332 -2.370202 14 H s 302 2.260113 11 H s
Vector 49 Occ=0.000000D+00 E= 3.029340D-02
MO Center= -2.3D-01, 1.3D+00, 6.9D-02, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
342 4.178338 15 H s 14 -3.442798 1 C s
302 -2.737805 11 H s 159 -2.219153 6 C s
131 -2.183510 5 C px 132 -2.026047 5 C py
322 1.761742 13 H s 16 1.744136 1 C py
73 -1.694162 3 C px 101 1.684211 4 C s
Vector 50 Occ=0.000000D+00 E= 3.301699D-02
MO Center= -1.9D+00, 3.5D-01, -7.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 3.071548 12 H s 322 -2.255499 13 H s
72 -1.328035 3 C s 274 -1.263686 10 S s
159 1.193088 6 C s 160 1.192188 6 C px
130 0.845468 5 C s 131 -0.849409 5 C px
352 -0.823641 16 H s 302 -0.806589 11 H s
Vector 51 Occ=0.000000D+00 E= 3.838590D-02
MO Center= 5.7D-03, -7.9D-01, -4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.650223 16 H s 72 4.168426 3 C s
130 -3.855872 5 C s 159 -3.593576 6 C s
190 3.065260 7 C py 101 2.630423 4 C s
188 -2.485270 7 C s 132 -2.343123 5 C py
161 -2.306432 6 C py 131 2.080695 5 C px
Vector 52 Occ=0.000000D+00 E= 4.968135D-02
MO Center= 5.3D-01, -4.3D-01, 1.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 6.532203 10 S s 161 2.870930 6 C py
332 -2.845176 14 H s 160 -2.633942 6 C px
159 -2.570326 6 C s 103 2.134114 4 C py
362 -1.899626 17 H s 322 -1.888886 13 H s
72 -1.512848 3 C s 342 1.290178 15 H s
Vector 53 Occ=0.000000D+00 E= 5.463682D-02
MO Center= 5.8D-01, 6.6D-01, 6.9D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
332 3.647176 14 H s 342 -2.981322 15 H s
302 -2.154898 11 H s 103 -2.132355 4 C py
312 1.860164 12 H s 131 1.673504 5 C px
14 -1.496553 1 C s 159 1.318798 6 C s
132 1.212645 5 C py 352 -1.147316 16 H s
Vector 54 Occ=0.000000D+00 E= 6.542781D-02
MO Center= 4.0D-01, -3.4D-01, 5.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.741122 8 C s 159 -7.327502 6 C s
72 -5.666020 3 C s 74 5.472418 3 C py
188 4.566489 7 C s 14 -3.477152 1 C s
131 -3.143952 5 C px 160 3.035347 6 C px
218 2.597330 8 C px 219 2.579866 8 C py
Vector 55 Occ=0.000000D+00 E= 7.014767D-02
MO Center= -3.3D-01, 3.0D-01, -4.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 5.685502 10 S s 159 -3.375230 6 C s
322 3.195563 13 H s 161 3.039220 6 C py
302 -2.916638 11 H s 72 -2.621160 3 C s
160 -2.125531 6 C px 190 -2.070164 7 C py
103 1.936639 4 C py 219 1.832487 8 C py
Vector 56 Occ=0.000000D+00 E= 7.705709D-02
MO Center= 3.4D-01, 3.3D-01, -5.0D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.174132 6 C s 217 -8.146177 8 C s
274 7.051474 10 S s 132 6.032028 5 C py
101 -5.499070 4 C s 102 -5.336214 4 C px
342 -4.935695 15 H s 160 -4.571470 6 C px
188 -3.772048 7 C s 161 3.537438 6 C py
Vector 57 Occ=0.000000D+00 E= 8.411652D-02
MO Center= 6.6D-01, 5.5D-01, 5.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 11.568525 10 S s 161 4.552134 6 C py
159 -4.229086 6 C s 160 -4.146429 6 C px
342 -4.035378 15 H s 162 -3.144752 6 C pz
312 2.391640 12 H s 72 -2.376921 3 C s
17 -2.132025 1 C pz 74 2.141535 3 C py
Vector 58 Occ=0.000000D+00 E= 8.979400D-02
MO Center= 1.6D-01, -2.0D-01, 1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 6.683774 10 S s 161 3.217275 6 C py
160 -2.713543 6 C px 162 -2.201572 6 C pz
275 -2.181201 10 S px 73 -1.431068 3 C px
217 -1.404470 8 C s 188 -1.366075 7 C s
159 -1.330550 6 C s 103 1.052556 4 C py
Vector 59 Occ=0.000000D+00 E= 9.770660D-02
MO Center= -4.9D-02, -1.3D+00, 2.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 14.020571 10 S s 217 -10.696900 8 C s
160 -6.596810 6 C px 188 -6.272319 7 C s
159 6.074765 6 C s 161 5.878596 6 C py
74 -5.374381 3 C py 162 -4.022428 6 C pz
275 -4.038587 10 S px 219 -3.825423 8 C py
Vector 60 Occ=0.000000D+00 E= 1.064094D-01
MO Center= 1.4D+00, -1.4D+00, 7.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.919087 3 C s 159 8.311769 6 C s
274 -8.328050 10 S s 217 -6.225037 8 C s
101 5.929890 4 C s 74 -3.750405 3 C py
219 -2.871313 8 C py 276 -2.642939 10 S py
275 2.580193 10 S px 131 2.550701 5 C px
Vector 61 Occ=0.000000D+00 E= 1.094566D-01
MO Center= 9.6D-01, -1.9D+00, 1.5D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.168523 3 C s 274 10.678401 10 S s
160 -6.692971 6 C px 101 6.567549 4 C s
217 -6.034018 8 C s 362 -5.822642 17 H s
132 -4.585684 5 C py 162 -4.549431 6 C pz
161 4.446881 6 C py 188 -4.398723 7 C s
Vector 62 Occ=0.000000D+00 E= 1.146247D-01
MO Center= 2.8D-01, 7.1D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 13.331604 10 S s 161 8.553787 6 C py
217 -8.566854 8 C s 159 8.433713 6 C s
160 -7.787230 6 C px 14 7.188164 1 C s
103 6.614294 4 C py 74 -6.140874 3 C py
102 -5.167004 4 C px 132 4.516008 5 C py
Vector 63 Occ=0.000000D+00 E= 1.170185D-01
MO Center= 2.6D-01, 1.1D+00, -1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 37.987891 6 C s 217 -27.712746 8 C s
74 -16.461617 3 C py 132 12.873653 5 C py
103 11.352051 4 C py 188 -11.178171 7 C s
101 -10.931218 4 C s 102 -10.118082 4 C px
72 9.236701 3 C s 161 7.944968 6 C py
Vector 64 Occ=0.000000D+00 E= 1.205400D-01
MO Center= -5.8D-01, 1.8D-01, -1.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -17.924379 8 C s 72 17.390550 3 C s
159 12.601985 6 C s 188 -10.340171 7 C s
14 -7.532665 1 C s 219 -6.180194 8 C py
352 5.148076 16 H s 190 4.688548 7 C py
342 -4.267587 15 H s 332 -4.242039 14 H s
Vector 65 Occ=0.000000D+00 E= 1.218987D-01
MO Center= -2.0D+00, 9.0D-01, -1.1D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.768389 1 C s 72 -10.516813 3 C s
217 7.697899 8 C s 274 -5.731361 10 S s
322 -5.018112 13 H s 188 4.445821 7 C s
74 3.532161 3 C py 160 3.362610 6 C px
352 3.342762 16 H s 101 -3.130160 4 C s
Vector 66 Occ=0.000000D+00 E= 1.279120D-01
MO Center= 4.2D-02, 4.5D-01, 3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.419151 6 C s 101 -4.803561 4 C s
132 4.190134 5 C py 217 -4.002693 8 C s
131 -3.707481 5 C px 104 -3.560301 4 C pz
189 -3.030067 7 C px 103 2.866510 4 C py
130 2.821321 5 C s 160 2.487465 6 C px
Vector 67 Occ=0.000000D+00 E= 1.331219D-01
MO Center= 3.0D-01, 9.9D-02, 1.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.447838 6 C s 217 -14.967252 8 C s
101 -9.201506 4 C s 131 -7.862763 5 C px
132 7.350048 5 C py 73 -6.976298 3 C px
188 -5.986364 7 C s 274 5.704133 10 S s
342 5.297821 15 H s 189 -5.097231 7 C px
Vector 68 Occ=0.000000D+00 E= 1.389240D-01
MO Center= -5.6D-01, 1.6D+00, -2.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.389437 1 C s 274 -10.001005 10 S s
159 8.745581 6 C s 73 7.947896 3 C px
160 6.474845 6 C px 132 5.894658 5 C py
342 -5.579883 15 H s 332 5.549268 14 H s
74 -5.476093 3 C py 161 -5.255646 6 C py
Vector 69 Occ=0.000000D+00 E= 1.429152D-01
MO Center= -4.6D-01, -1.4D+00, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.604957 6 C s 352 -11.157297 16 H s
190 -11.082554 7 C py 217 -8.911138 8 C s
161 8.148769 6 C py 274 7.447379 10 S s
102 -5.898406 4 C px 74 -4.570789 3 C py
160 -4.510607 6 C px 14 -4.477767 1 C s
Vector 70 Occ=0.000000D+00 E= 1.466557D-01
MO Center= -8.9D-01, 1.1D+00, -4.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -9.597803 10 S s 217 9.061547 8 C s
159 -7.467177 6 C s 161 -5.782076 6 C py
302 -5.634228 11 H s 103 -5.476434 4 C py
162 4.751678 6 C pz 188 4.252855 7 C s
16 4.175706 1 C py 160 4.194789 6 C px
Vector 71 Occ=0.000000D+00 E= 1.483499D-01
MO Center= 4.9D-02, -3.2D-02, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.666428 6 C px 274 -4.093076 10 S s
322 3.418245 13 H s 162 -2.680870 6 C pz
302 -2.573069 11 H s 161 -2.441667 6 C py
133 2.303911 5 C pz 332 2.314464 14 H s
103 -2.055643 4 C py 16 1.973848 1 C py
Vector 72 Occ=0.000000D+00 E= 1.533570D-01
MO Center= 2.4D-01, 7.5D-01, -1.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 46.663445 3 C s 101 24.467994 4 C s
217 -20.889376 8 C s 130 -20.281216 5 C s
159 -19.708331 6 C s 188 -18.696017 7 C s
274 16.593293 10 S s 132 -15.865714 5 C py
102 14.415786 4 C px 160 -13.459528 6 C px
Vector 73 Occ=0.000000D+00 E= 1.576507D-01
MO Center= -4.7D-02, 3.0D-01, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.636915 6 C s 217 -12.517764 8 C s
132 8.457346 5 C py 101 -7.821466 4 C s
102 -6.786304 4 C px 104 -6.781289 4 C pz
342 -5.933460 15 H s 130 4.750288 5 C s
74 -4.539350 3 C py 352 -4.152189 16 H s
Vector 74 Occ=0.000000D+00 E= 1.606404D-01
MO Center= -1.6D-01, 7.9D-02, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.454668 6 C s 217 -10.970017 8 C s
132 9.508736 5 C py 101 -9.089051 4 C s
102 -8.100885 4 C px 190 4.846312 7 C py
75 -4.646899 3 C pz 352 4.393392 16 H s
188 -3.627441 7 C s 220 3.429900 8 C pz
Vector 75 Occ=0.000000D+00 E= 1.659770D-01
MO Center= -9.2D-01, 1.5D+00, -5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.347069 8 C s 72 -10.110617 3 C s
274 -7.958682 10 S s 188 7.641675 7 C s
130 6.257281 5 C s 342 -5.695989 15 H s
302 -4.595800 11 H s 332 4.574767 14 H s
219 4.316284 8 C py 103 -3.797071 4 C py
Vector 76 Occ=0.000000D+00 E= 1.752434D-01
MO Center= 4.4D-01, 2.5D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.415613 3 C s 103 -9.427037 4 C py
217 -9.048019 8 C s 219 -8.650947 8 C py
101 8.453450 4 C s 130 -7.113799 5 C s
161 -7.144291 6 C py 188 -6.778369 7 C s
131 6.408334 5 C px 160 -5.743565 6 C px
Vector 77 Occ=0.000000D+00 E= 1.831531D-01
MO Center= -7.6D-01, 8.8D-02, 5.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.643675 3 C s 217 -12.053545 8 C s
188 -7.445078 7 C s 274 6.209579 10 S s
219 -6.021712 8 C py 220 -5.760559 8 C pz
322 -4.978707 13 H s 159 4.934317 6 C s
130 -4.500259 5 C s 162 -4.496497 6 C pz
Vector 78 Occ=0.000000D+00 E= 1.851825D-01
MO Center= -4.2D-01, 8.5D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 5.301595 3 C pz 133 4.941259 5 C pz
104 -4.885041 4 C pz 160 4.534974 6 C px
162 -4.417920 6 C pz 274 -3.984770 10 S s
191 3.398640 7 C pz 322 -3.007438 13 H s
102 2.957209 4 C px 220 -2.889639 8 C pz
Vector 79 Occ=0.000000D+00 E= 1.932297D-01
MO Center= -3.2D-01, 2.5D-01, 5.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 49.249796 3 C s 217 -27.563155 8 C s
101 24.819534 4 C s 130 -18.863956 5 C s
132 -17.884578 5 C py 188 -16.539684 7 C s
274 -15.095589 10 S s 219 -13.480683 8 C py
102 11.989875 4 C px 74 -10.617855 3 C py
Vector 80 Occ=0.000000D+00 E= 2.046664D-01
MO Center= -3.3D-01, 1.2D-01, -4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -26.265397 6 C s 72 23.982988 3 C s
101 21.948428 4 C s 132 -19.078694 5 C py
130 -14.223233 5 C s 102 12.704851 4 C px
104 11.843841 4 C pz 160 -10.990081 6 C px
131 8.770526 5 C px 219 -6.740487 8 C py
Vector 81 Occ=0.000000D+00 E= 2.115800D-01
MO Center= -2.6D-01, 4.9D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 42.523130 6 C s 217 -34.695198 8 C s
72 17.896166 3 C s 74 -16.499714 3 C py
188 -15.552831 7 C s 102 -11.810383 4 C px
132 9.941695 5 C py 101 -9.181080 4 C s
274 -7.899987 10 S s 104 -5.689816 4 C pz
Vector 82 Occ=0.000000D+00 E= 2.228805D-01
MO Center= -8.9D-01, 8.1D-01, -4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -31.774535 8 C s 72 31.283264 3 C s
188 -19.892802 7 C s 130 -17.089438 5 C s
74 -14.373597 3 C py 274 11.366682 10 S s
101 10.592664 4 C s 219 -10.215172 8 C py
14 9.848549 1 C s 160 -9.023532 6 C px
Vector 83 Occ=0.000000D+00 E= 2.314547D-01
MO Center= 3.2D-02, 4.2D-01, 2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 37.192287 10 S s 159 35.563753 6 C s
217 -32.726906 8 C s 161 28.087608 6 C py
160 -24.702930 6 C px 101 -22.575218 4 C s
74 -19.897959 3 C py 102 -19.815313 4 C px
132 17.846612 5 C py 188 -16.831638 7 C s
Vector 84 Occ=0.000000D+00 E= 2.334392D-01
MO Center= -6.1D-01, 7.0D-01, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 44.654297 6 C s 74 -22.155226 3 C py
102 -18.156660 4 C px 101 -17.148437 4 C s
132 16.855524 5 C py 217 -16.405620 8 C s
103 13.771986 4 C py 274 -13.472338 10 S s
130 11.747738 5 C s 104 -10.812080 4 C pz
Vector 85 Occ=0.000000D+00 E= 2.556547D-01
MO Center= -1.0D-01, 2.2D-01, -6.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.206991 6 C s 102 -15.898096 4 C px
132 14.013706 5 C py 101 -13.120150 4 C s
74 -12.224556 3 C py 130 10.757965 5 C s
104 -9.951346 4 C pz 103 9.460036 4 C py
217 -9.274175 8 C s 72 -9.022381 3 C s
Vector 86 Occ=0.000000D+00 E= 2.567952D-01
MO Center= -1.8D-01, 4.6D-01, -4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.205708 3 C s 159 16.566166 6 C s
217 -13.312406 8 C s 73 -9.668764 3 C px
14 -8.218317 1 C s 75 -6.186001 3 C pz
274 -5.992890 10 S s 188 -5.061062 7 C s
74 -4.545183 3 C py 103 4.160701 4 C py
Vector 87 Occ=0.000000D+00 E= 2.650888D-01
MO Center= -1.2D+00, 8.4D-01, -4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.285769 6 C s 217 -8.079542 8 C s
102 -7.325137 4 C px 132 7.314644 5 C py
73 6.509021 3 C px 74 -6.138503 3 C py
101 -5.334496 4 C s 14 4.253932 1 C s
104 -3.155184 4 C pz 75 2.827066 3 C pz
Vector 88 Occ=0.000000D+00 E= 2.686844D-01
MO Center= -5.8D-01, 5.1D-01, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.848980 6 C s 14 20.146214 1 C s
101 -15.415860 4 C s 132 14.712660 5 C py
74 -12.643439 3 C py 72 -11.712300 3 C s
102 -11.703453 4 C px 217 -10.152099 8 C s
103 9.351438 4 C py 104 -7.881840 4 C pz
Vector 89 Occ=0.000000D+00 E= 2.782313D-01
MO Center= -1.0D-01, -4.0D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.901336 3 C s 101 17.268705 4 C s
274 -16.511991 10 S s 161 -14.805765 6 C py
130 -14.394103 5 C s 159 -11.684961 6 C s
132 -11.366462 5 C py 102 9.283234 4 C px
190 8.589267 7 C py 14 7.212367 1 C s
Vector 90 Occ=0.000000D+00 E= 2.831052D-01
MO Center= 4.3D-02, 2.2D-02, 7.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 53.935632 8 C s 72 -41.353954 3 C s
159 -36.961822 6 C s 188 28.602475 7 C s
274 -27.845687 10 S s 160 23.989882 6 C px
161 -16.676780 6 C py 219 15.578841 8 C py
74 15.305949 3 C py 162 14.113455 6 C pz
Vector 91 Occ=0.000000D+00 E= 2.900297D-01
MO Center= 5.3D-01, 1.2D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.349010 3 C s 159 -16.340677 6 C s
101 14.068419 4 C s 132 -12.603626 5 C py
130 -9.527911 5 C s 160 -9.467968 6 C px
131 8.592215 5 C px 102 8.506902 4 C px
274 8.412229 10 S s 190 7.123418 7 C py
Vector 92 Occ=0.000000D+00 E= 3.033734D-01
MO Center= -2.0D-01, 1.5D+00, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.848867 3 C s 101 13.954323 4 C s
217 -13.965099 8 C s 14 -12.978701 1 C s
130 -12.263407 5 C s 102 11.271745 4 C px
132 -11.094283 5 C py 188 -10.432896 7 C s
73 -8.658443 3 C px 103 7.818228 4 C py
Vector 93 Occ=0.000000D+00 E= 3.067125D-01
MO Center= 4.5D-01, 1.6D-01, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.441004 3 C s 101 12.326227 4 C s
159 -11.097679 6 C s 102 10.340627 4 C px
132 -9.596750 5 C py 130 -8.894529 5 C s
160 -7.637256 6 C px 217 -7.155638 8 C s
104 6.590384 4 C pz 219 -6.041237 8 C py
Vector 94 Occ=0.000000D+00 E= 3.132046D-01
MO Center= 1.2D+00, -8.8D-01, 4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.610739 3 C s 101 15.819758 4 C s
130 -13.890323 5 C s 132 -12.001847 5 C py
102 11.873960 4 C px 159 -10.500179 6 C s
217 -10.240438 8 C s 219 -8.797573 8 C py
14 8.499941 1 C s 188 -8.468349 7 C s
Vector 95 Occ=0.000000D+00 E= 3.159245D-01
MO Center= -1.5D+00, 5.0D-01, -7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 6.609851 8 C pz 217 4.960424 8 C s
75 -4.798585 3 C pz 274 -4.077504 10 S s
103 -3.297141 4 C py 73 3.108548 3 C px
188 3.058212 7 C s 161 -2.846617 6 C py
162 2.777981 6 C pz 249 -2.778237 9 O pz
Vector 96 Occ=0.000000D+00 E= 3.209343D-01
MO Center= -1.2D+00, 3.5D-01, -7.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.679898 1 C s 217 -12.210407 8 C s
72 10.662371 3 C s 188 -9.149673 7 C s
130 -8.687369 5 C s 160 -7.388566 6 C px
73 6.675781 3 C px 74 -6.678116 3 C py
101 6.434867 4 C s 218 -6.346634 8 C px
Vector 97 Occ=0.000000D+00 E= 3.287234D-01
MO Center= 9.7D-01, -7.5D-01, 5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 39.293337 3 C s 217 -24.097730 8 C s
101 17.159303 4 C s 188 -16.837997 7 C s
130 -15.982774 5 C s 132 -11.775780 5 C py
219 -11.371967 8 C py 102 9.522310 4 C px
160 -8.982333 6 C px 274 7.532548 10 S s
Vector 98 Occ=0.000000D+00 E= 3.369071D-01
MO Center= -3.3D-01, -1.1D+00, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 21.267748 10 S s 161 16.779989 6 C py
103 11.546928 4 C py 190 -9.117114 7 C py
131 -8.948249 5 C px 352 -8.198747 16 H s
159 8.134164 6 C s 101 -8.008635 4 C s
72 -7.772997 3 C s 160 -7.429402 6 C px
Vector 99 Occ=0.000000D+00 E= 3.447850D-01
MO Center= -8.3D-01, -8.8D-02, -6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.395756 3 C s 43 -9.108758 2 O s
190 -8.634159 7 C py 159 8.191935 6 C s
74 -7.308694 3 C py 217 -6.157728 8 C s
352 -5.796034 16 H s 10 5.293977 1 C s
246 -4.537091 9 O s 45 3.899454 2 O py
Vector 100 Occ=0.000000D+00 E= 3.530885D-01
MO Center= 2.1D-01, 6.8D-01, 4.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 35.116529 6 C s 217 -27.226969 8 C s
103 12.711648 4 C py 188 -11.347429 7 C s
72 11.191020 3 C s 161 10.309876 6 C py
74 -9.932357 3 C py 102 -9.164992 4 C px
160 -7.937218 6 C px 101 -7.766684 4 C s
Vector 101 Occ=0.000000D+00 E= 3.599448D-01
MO Center= 5.0D-01, -7.1D-02, 3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 13.122474 10 S s 190 8.688101 7 C py
101 -8.518627 4 C s 132 8.362339 5 C py
74 7.298581 3 C py 72 -6.131722 3 C s
43 -5.683963 2 O s 160 -5.453914 6 C px
73 -5.202455 3 C px 155 -5.090254 6 C s
Vector 102 Occ=0.000000D+00 E= 3.722822D-01
MO Center= -1.7D+00, 9.3D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 62.951372 3 C s 217 -41.453348 8 C s
188 -26.229041 7 C s 101 24.563693 4 C s
130 -20.515722 5 C s 219 -16.728239 8 C py
160 -14.179864 6 C px 132 -12.869204 5 C py
74 -11.463526 3 C py 102 10.914968 4 C px
Vector 103 Occ=0.000000D+00 E= 3.850275D-01
MO Center= 5.3D-01, 1.6D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.396354 3 C s 131 7.174578 5 C px
217 -5.335050 8 C s 133 5.303117 5 C pz
103 -5.233114 4 C py 342 -5.249641 15 H s
101 4.721436 4 C s 219 -4.244245 8 C py
188 -4.068493 7 C s 160 -3.417098 6 C px
Vector 104 Occ=0.000000D+00 E= 3.948541D-01
MO Center= 9.6D-01, -8.8D-01, 8.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.326876 8 C s 159 -13.095193 6 C s
72 -12.936934 3 C s 188 8.152038 7 C s
190 5.968580 7 C py 74 5.313390 3 C py
352 4.146851 16 H s 342 -3.998687 15 H s
219 3.713023 8 C py 131 3.229401 5 C px
Vector 105 Occ=0.000000D+00 E= 4.009232D-01
MO Center= 7.1D-01, -7.8D-01, 3.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.186823 3 C s 217 -8.110431 8 C s
103 -7.379276 4 C py 188 -5.911254 7 C s
274 5.705148 10 S s 219 -5.142208 8 C py
332 3.934062 14 H s 130 -3.659982 5 C s
97 -3.617446 4 C s 14 -3.439946 1 C s
Vector 106 Occ=0.000000D+00 E= 4.225495D-01
MO Center= 7.9D-01, -6.4D-01, 3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -26.019333 8 C s 72 25.599234 3 C s
159 19.515992 6 C s 74 -14.580782 3 C py
188 -13.232691 7 C s 14 7.287687 1 C s
219 -6.974070 8 C py 131 6.798708 5 C px
101 6.226323 4 C s 130 -5.815989 5 C s
Vector 107 Occ=0.000000D+00 E= 4.309272D-01
MO Center= 1.1D-01, -6.8D-01, 9.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.976633 6 C s 217 -24.042809 8 C s
72 16.808140 3 C s 188 -11.516341 7 C s
74 -10.784299 3 C py 102 -8.119628 4 C px
132 7.225815 5 C py 219 -6.390100 8 C py
160 -6.167628 6 C px 218 -5.474620 8 C px
Vector 108 Occ=0.000000D+00 E= 4.370134D-01
MO Center= -5.4D-01, 7.0D-01, -3.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.249813 8 C s 159 -11.082148 6 C s
72 -9.908362 3 C s 74 7.292318 3 C py
126 7.314921 5 C s 188 7.085988 7 C s
220 3.846177 8 C pz 160 3.819080 6 C px
14 -3.717857 1 C s 131 -3.573490 5 C px
Vector 109 Occ=0.000000D+00 E= 4.401927D-01
MO Center= 3.1D-01, -4.2D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.418135 6 C s 184 7.491943 7 C s
74 -6.410706 3 C py 274 -6.241538 10 S s
217 -6.113606 8 C s 160 4.309541 6 C px
132 3.801006 5 C py 102 -3.609200 4 C px
72 3.590437 3 C s 162 3.282125 6 C pz
Vector 110 Occ=0.000000D+00 E= 4.502952D-01
MO Center= 3.1D-01, -5.9D-01, 5.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 -5.654262 10 S s 217 5.193767 8 C s
160 4.285470 6 C px 361 -3.806491 17 H s
161 -3.732541 6 C py 159 -3.301396 6 C s
97 2.867218 4 C s 362 2.871264 17 H s
155 2.733770 6 C s 188 2.702836 7 C s
Vector 111 Occ=0.000000D+00 E= 4.577365D-01
MO Center= 9.1D-02, -1.6D-01, -2.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.488831 6 C s 72 -24.043066 3 C s
101 -19.103693 4 C s 102 -15.698431 4 C px
132 15.283062 5 C py 130 12.510985 5 C s
104 -10.380640 4 C pz 160 9.804858 6 C px
74 -9.612019 3 C py 14 8.468084 1 C s
Vector 112 Occ=0.000000D+00 E= 4.632869D-01
MO Center= 1.5D-01, 8.7D-01, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.737044 6 C s 132 13.382658 5 C py
101 -11.252250 4 C s 102 -10.295139 4 C px
72 -8.060226 3 C s 217 -7.975812 8 C s
74 -7.395127 3 C py 130 7.395996 5 C s
103 7.064236 4 C py 104 -6.963899 4 C pz
Vector 113 Occ=0.000000D+00 E= 4.767764D-01
MO Center= 8.3D-01, -4.8D-01, 6.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 17.135230 10 S s 159 -13.899054 6 C s
160 -11.045472 6 C px 161 10.151020 6 C py
97 -7.423569 4 C s 162 -6.132864 6 C pz
213 -5.927867 8 C s 43 5.595735 2 O s
267 5.029491 10 S s 188 -4.279777 7 C s
Vector 114 Occ=0.000000D+00 E= 5.094935D-01
MO Center= -1.0D+00, 9.8D-01, -4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.474386 8 C s 72 -12.278462 3 C s
188 8.116580 7 C s 159 -7.434864 6 C s
97 -7.318141 4 C s 68 6.258520 3 C s
213 6.128175 8 C s 130 5.092413 5 C s
219 4.845156 8 C py 332 -4.113152 14 H s
Vector 115 Occ=0.000000D+00 E= 5.231951D-01
MO Center= 6.0D-01, -9.9D-02, 4.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 12.472172 10 S s 160 -10.680793 6 C px
161 10.407128 6 C py 217 -9.341512 8 C s
162 -7.267036 6 C pz 72 6.493418 3 C s
73 -6.213442 3 C px 126 -6.214967 5 C s
184 -6.147897 7 C s 97 6.045339 4 C s
Vector 116 Occ=0.000000D+00 E= 5.271680D-01
MO Center= 3.1D-01, 6.4D-01, 2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 6.775882 10 S s 160 -5.338131 6 C px
161 5.086112 6 C py 73 -4.854545 3 C px
14 -4.025686 1 C s 97 3.636668 4 C s
126 -3.283175 5 C s 74 2.707193 3 C py
130 2.396235 5 C s 10 -2.057475 1 C s
Vector 117 Occ=0.000000D+00 E= 5.355145D-01
MO Center= -5.9D-01, 9.7D-01, -3.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.655122 3 C s 126 4.746955 5 C s
155 -4.566944 6 C s 274 -3.734537 10 S s
213 3.673374 8 C s 101 3.634559 4 C s
14 -2.949775 1 C s 217 -2.937516 8 C s
73 -2.559729 3 C px 246 -2.392976 9 O s
Vector 118 Occ=0.000000D+00 E= 5.393102D-01
MO Center= 2.4D-01, 4.2D-01, 2.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 13.898759 10 S s 160 -9.989596 6 C px
155 8.845384 6 C s 161 8.529306 6 C py
126 -7.127470 5 C s 184 -5.731654 7 C s
217 -5.342417 8 C s 162 -4.765919 6 C pz
342 -4.039331 15 H s 131 3.964057 5 C px
Vector 119 Occ=0.000000D+00 E= 5.435094D-01
MO Center= -1.5D-01, -2.9D-01, 5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.406948 6 C s 72 -6.679627 3 C s
68 -6.330823 3 C s 217 4.756395 8 C s
160 4.153212 6 C px 97 3.869059 4 C s
73 3.718795 3 C px 267 -3.734087 10 S s
126 -3.541228 5 C s 132 3.530701 5 C py
Vector 120 Occ=0.000000D+00 E= 5.494392D-01
MO Center= -1.2D+00, 5.2D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.078093 3 C s 217 -9.269906 8 C s
155 -8.675004 6 C s 188 -5.409110 7 C s
101 5.339238 4 C s 43 -5.219535 2 O s
73 -4.959573 3 C px 219 -4.765048 8 C py
160 -4.729163 6 C px 132 -4.563047 5 C py
Vector 121 Occ=0.000000D+00 E= 5.675609D-01
MO Center= -8.8D-01, 1.2D-01, -3.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.037898 3 C s 217 -19.730085 8 C s
188 -11.521008 7 C s 10 7.924480 1 C s
130 -7.659173 5 C s 219 -7.693886 8 C py
159 6.694863 6 C s 68 -6.491877 3 C s
74 -5.735237 3 C py 213 5.065246 8 C s
Vector 122 Occ=0.000000D+00 E= 5.730048D-01
MO Center= -1.5D+00, 7.0D-01, -8.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.262767 8 C s 159 -17.706030 6 C s
72 -16.543621 3 C s 10 -12.009599 1 C s
188 9.959782 7 C s 74 8.243783 3 C py
160 5.371928 6 C px 68 5.327680 3 C s
219 4.568052 8 C py 213 -4.330026 8 C s
Vector 123 Occ=0.000000D+00 E= 5.752295D-01
MO Center= -2.1D+00, 1.2D+00, -1.3D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.386705 3 C s 217 -9.382614 8 C s
188 -5.287996 7 C s 130 -4.656543 5 C s
219 -4.046402 8 C py 101 3.993139 4 C s
159 3.776882 6 C s 74 -3.557086 3 C py
13 3.435964 1 C pz 126 2.980175 5 C s
Vector 124 Occ=0.000000D+00 E= 5.793249D-01
MO Center= -8.6D-01, 3.3D-01, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.638156 3 C s 217 -12.025046 8 C s
188 -6.889910 7 C s 130 -6.518381 5 C s
126 6.275859 5 C s 101 6.083450 4 C s
219 -5.572079 8 C py 10 -4.316363 1 C s
74 -4.307307 3 C py 161 -4.053924 6 C py
Vector 125 Occ=0.000000D+00 E= 5.925168D-01
MO Center= -2.2D-01, 6.9D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.871049 6 C s 213 -4.689557 8 C s
14 -4.429418 1 C s 217 -3.813371 8 C s
184 3.468652 7 C s 132 3.450530 5 C py
97 3.258694 4 C s 274 2.944961 10 S s
101 -2.786216 4 C s 12 2.377484 1 C py
Vector 126 Occ=0.000000D+00 E= 5.985869D-01
MO Center= -4.0D-01, 1.3D+00, -4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.140782 6 C s 10 5.526873 1 C s
97 4.992256 4 C s 126 -4.644519 5 C s
101 -4.132644 4 C s 213 -4.108689 8 C s
184 4.046812 7 C s 72 -3.944730 3 C s
301 -3.755093 11 H s 132 3.552530 5 C py
Vector 127 Occ=0.000000D+00 E= 6.064896D-01
MO Center= -5.5D-01, 1.7D-01, -3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 39.227507 6 C s 101 -20.268987 4 C s
102 -20.292809 4 C px 132 19.267476 5 C py
217 -17.313616 8 C s 74 -16.985132 3 C py
130 14.546508 5 C s 104 -12.591344 4 C pz
68 -11.484558 3 C s 72 -11.330788 3 C s
Vector 128 Occ=0.000000D+00 E= 6.121824D-01
MO Center= -3.6D-01, 8.7D-01, -2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.358965 3 C s 14 -12.673214 1 C s
217 -8.238472 8 C s 10 -7.828146 1 C s
160 -7.366578 6 C px 132 -7.266630 5 C py
101 6.974759 4 C s 274 6.707055 10 S s
73 -5.297733 3 C px 103 5.163519 4 C py
Vector 129 Occ=0.000000D+00 E= 6.247877D-01
MO Center= -1.2D-01, -1.5D-01, 4.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.342264 3 C s 217 -15.299114 8 C s
159 8.493461 6 C s 188 -8.243720 7 C s
160 -7.883740 6 C px 14 -7.012448 1 C s
161 5.791924 6 C py 274 5.439076 10 S s
162 -5.065931 6 C pz 73 -5.017699 3 C px
Vector 130 Occ=0.000000D+00 E= 6.352950D-01
MO Center= -2.6D-01, 1.7D-01, -8.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.269623 5 C s 155 -9.708344 6 C s
217 -8.433576 8 C s 68 8.069448 3 C s
213 -8.044771 8 C s 72 7.171700 3 C s
97 -5.869762 4 C s 274 5.774843 10 S s
188 -5.340291 7 C s 160 -4.863192 6 C px
Vector 131 Occ=0.000000D+00 E= 6.417987D-01
MO Center= -6.7D-01, 1.6D+00, -3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.113147 1 C s 74 -11.707958 3 C py
103 11.571069 4 C py 159 11.554811 6 C s
217 -9.971177 8 C s 10 8.458493 1 C s
68 -6.978011 3 C s 331 -6.116174 14 H s
161 5.647767 6 C py 160 -5.201226 6 C px
Vector 132 Occ=0.000000D+00 E= 6.620298D-01
MO Center= -8.3D-01, 5.6D-01, -4.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.236773 8 C s 159 -18.968567 6 C s
72 -18.605402 3 C s 14 -16.290818 1 C s
74 13.864314 3 C py 188 13.623729 7 C s
213 13.191876 8 C s 10 -12.732926 1 C s
184 -7.131161 7 C s 160 6.060683 6 C px
Vector 133 Occ=0.000000D+00 E= 6.645168D-01
MO Center= 7.6D-01, -3.1D-01, 6.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.431922 8 C s 72 -16.719403 3 C s
160 13.928317 6 C px 274 -13.714517 10 S s
188 12.903966 7 C s 159 -11.968646 6 C s
131 -8.637535 5 C px 219 8.004444 8 C py
161 -7.745951 6 C py 162 7.597208 6 C pz
Vector 134 Occ=0.000000D+00 E= 6.677136D-01
MO Center= 2.4D-01, 8.1D-01, -8.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -9.823440 4 C s 72 9.524456 3 C s
161 -7.669766 6 C py 103 -7.294326 4 C py
274 -6.365300 10 S s 68 6.280550 3 C s
131 5.912747 5 C px 133 5.577018 5 C pz
155 5.281988 6 C s 213 -5.136479 8 C s
Vector 135 Occ=0.000000D+00 E= 6.678480D-01
MO Center= -1.5D-01, 2.5D-01, -1.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -7.851839 8 C s 274 7.655727 10 S s
97 7.514466 4 C s 161 6.956628 6 C py
155 -5.869304 6 C s 159 5.654231 6 C s
184 5.433096 7 C s 73 -4.939843 3 C px
190 -4.216973 7 C py 160 -4.173514 6 C px
Vector 136 Occ=0.000000D+00 E= 6.788862D-01
MO Center= 3.4D-01, 7.9D-02, 2.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.160749 4 C s 68 -8.302408 3 C s
155 -7.345371 6 C s 213 7.207403 8 C s
274 6.481426 10 S s 159 5.851039 6 C s
132 5.534049 5 C py 190 5.555783 7 C py
101 -5.315143 4 C s 126 4.510161 5 C s
Vector 137 Occ=0.000000D+00 E= 6.867624D-01
MO Center= 6.0D-01, -4.9D-02, 3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.904166 5 C s 161 -3.585400 6 C py
274 -3.351415 10 S s 213 -3.279378 8 C s
72 2.908235 3 C s 160 2.691566 6 C px
190 2.688251 7 C py 101 2.607870 4 C s
133 2.267996 5 C pz 130 -2.100961 5 C s
Vector 138 Occ=0.000000D+00 E= 6.921961D-01
MO Center= 4.2D-01, -1.9D-01, 2.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 16.051652 10 S s 161 15.467860 6 C py
159 11.747512 6 C s 213 10.197356 8 C s
217 -10.161558 8 C s 126 -9.919486 5 C s
190 -9.722569 7 C py 101 -9.362010 4 C s
160 -9.325207 6 C px 103 6.511489 4 C py
Vector 139 Occ=0.000000D+00 E= 7.059700D-01
MO Center= 1.6D-01, 3.6D-01, 7.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.789651 3 C s 217 -26.681665 8 C s
188 -15.132851 7 C s 159 13.922727 6 C s
274 13.892698 10 S s 160 -13.447765 6 C px
74 -12.065020 3 C py 68 11.213868 3 C s
161 9.861299 6 C py 155 9.227243 6 C s
Vector 140 Occ=0.000000D+00 E= 7.233482D-01
MO Center= 4.6D-01, -8.0D-01, 3.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.027991 6 C s 217 -13.463113 8 C s
184 9.546327 7 C s 72 8.861783 3 C s
74 -8.302951 3 C py 188 -6.144518 7 C s
14 6.066513 1 C s 97 -5.530163 4 C s
126 5.541565 5 C s 155 -5.509892 6 C s
Vector 141 Occ=0.000000D+00 E= 7.329460D-01
MO Center= 1.0D+00, -6.5D-01, 6.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.900977 3 C s 184 6.835618 7 C s
101 6.309709 4 C s 213 -5.741655 8 C s
274 -5.421567 10 S s 155 -5.251614 6 C s
132 -4.806395 5 C py 102 4.707111 4 C px
130 -4.420366 5 C s 98 -3.916045 4 C px
Vector 142 Occ=0.000000D+00 E= 7.354770D-01
MO Center= 1.3D-01, 1.3D-01, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.082951 3 C s 217 -5.808043 8 C s
155 -4.596103 6 C s 213 -4.180454 8 C s
159 3.670524 6 C s 184 3.658764 7 C s
74 -3.428001 3 C py 101 2.830361 4 C s
188 -2.774856 7 C s 70 -2.553234 3 C py
Vector 143 Occ=0.000000D+00 E= 7.599362D-01
MO Center= 1.7D-01, 5.8D-01, 1.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.418505 3 C s 155 -9.530622 6 C s
131 -4.736364 5 C px 215 -4.438397 8 C py
103 4.227244 4 C py 342 3.907752 15 H s
97 -3.748341 4 C s 128 -3.721964 5 C py
341 3.356817 15 H s 133 -3.311297 5 C pz
Vector 144 Occ=0.000000D+00 E= 7.680646D-01
MO Center= -1.2D+00, 1.4D+00, -6.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.293420 6 C s 10 -17.392379 1 C s
102 -10.584694 4 C px 74 -10.274460 3 C py
43 10.150016 2 O s 132 9.233564 5 C py
101 -8.542501 4 C s 217 -8.295199 8 C s
68 -7.764228 3 C s 104 -7.005053 4 C pz
Vector 145 Occ=0.000000D+00 E= 7.901264D-01
MO Center= -5.3D-02, -2.6D-02, 6.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.745583 3 C s 68 4.119061 3 C s
213 -4.116475 8 C s 10 3.820255 1 C s
43 -3.659025 2 O s 217 -3.289004 8 C s
155 -3.048016 6 C s 101 2.520072 4 C s
130 -2.394793 5 C s 186 2.337650 7 C py
Vector 146 Occ=0.000000D+00 E= 7.969942D-01
MO Center= 7.2D-01, -4.5D-01, 5.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.658196 8 C s 213 11.571624 8 C s
72 -10.331170 3 C s 159 -8.586830 6 C s
68 -8.477223 3 C s 184 -8.115494 7 C s
155 6.785024 6 C s 188 6.125744 7 C s
43 4.964812 2 O s 10 -4.692692 1 C s
Vector 147 Occ=0.000000D+00 E= 8.094229D-01
MO Center= 5.5D-01, 3.5D-01, 4.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.676864 5 C s 97 -8.733088 4 C s
10 -7.938448 1 C s 213 -6.995774 8 C s
184 6.548658 7 C s 98 -5.390849 4 C px
128 5.001478 5 C py 155 -4.515844 6 C s
44 -4.318259 2 O px 99 4.117244 4 C py
Vector 148 Occ=0.000000D+00 E= 8.302268D-01
MO Center= -8.8D-02, -9.2D-02, 5.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.593829 6 C s 217 -10.357618 8 C s
72 9.924702 3 C s 68 6.545843 3 C s
213 6.111741 8 C s 43 -4.952047 2 O s
188 -4.771624 7 C s 74 -4.595151 3 C py
10 4.468736 1 C s 215 -4.027969 8 C py
Vector 149 Occ=0.000000D+00 E= 8.441050D-01
MO Center= 1.3D-01, -4.7D-01, 3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.487137 8 C s 159 -11.972392 6 C s
72 -11.322152 3 C s 188 7.034053 7 C s
74 5.955181 3 C py 214 -4.224485 8 C px
185 -3.796382 7 C px 267 3.493765 10 S s
219 3.188969 8 C py 156 -3.157479 6 C px
Vector 150 Occ=0.000000D+00 E= 8.539526D-01
MO Center= 8.3D-01, -1.4D+00, 9.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.873696 7 C s 159 5.073453 6 C s
155 -4.629900 6 C s 217 -4.150827 8 C s
213 -3.482639 8 C s 101 -2.828071 4 C s
132 2.462437 5 C py 215 1.766379 8 C py
188 -1.702026 7 C s 267 1.660116 10 S s
Vector 151 Occ=0.000000D+00 E= 8.679523D-01
MO Center= -1.8D+00, 1.1D+00, -1.0D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.848909 3 C s 101 3.584136 4 C s
159 -2.620513 6 C s 132 -2.283141 5 C py
274 -2.290570 10 S s 102 1.983717 4 C px
130 -1.951162 5 C s 155 1.858816 6 C s
10 1.834868 1 C s 184 -1.777288 7 C s
Vector 152 Occ=0.000000D+00 E= 8.719245D-01
MO Center= -2.7D-01, 2.9D-01, -2.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.067389 3 C s 72 15.075338 3 C s
159 14.605261 6 C s 217 -12.731712 8 C s
97 -9.010635 4 C s 43 -7.875922 2 O s
188 -6.295130 7 C s 213 6.076433 8 C s
10 5.743483 1 C s 74 -5.297700 3 C py
Vector 153 Occ=0.000000D+00 E= 8.791049D-01
MO Center= -1.4D-01, 1.8D-01, -1.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.149255 3 C s 217 -10.800424 8 C s
10 8.103109 1 C s 101 7.547279 4 C s
184 -7.066540 7 C s 188 -6.891535 7 C s
43 -5.927290 2 O s 130 -4.872283 5 C s
160 -4.456095 6 C px 132 -4.336245 5 C py
Vector 154 Occ=0.000000D+00 E= 8.968203D-01
MO Center= 1.3D-01, 1.5D-01, 4.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 7.363599 3 C py 43 -6.227389 2 O s
97 -5.185375 4 C s 213 5.070121 8 C s
68 5.029541 3 C s 155 -4.746425 6 C s
184 3.954505 7 C s 98 3.680243 4 C px
215 3.601898 8 C py 161 3.392970 6 C py
Vector 155 Occ=0.000000D+00 E= 9.218774D-01
MO Center= 1.8D-01, 1.4D-01, 2.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.859607 3 C s 217 -19.453749 8 C s
184 -14.808897 7 C s 188 -11.719365 7 C s
159 10.150811 6 C s 126 8.417477 5 C s
43 -7.576630 2 O s 156 -7.266262 6 C px
160 -7.033228 6 C px 68 6.908787 3 C s
Vector 156 Occ=0.000000D+00 E= 9.336662D-01
MO Center= 9.1D-02, 1.7D-01, -1.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.708028 3 C s 70 10.240487 3 C py
97 -8.039575 4 C s 215 7.849398 8 C py
213 7.778838 8 C s 217 7.559658 8 C s
126 5.402426 5 C s 69 5.089714 3 C px
101 -5.094914 4 C s 157 -5.096427 6 C py
Vector 157 Occ=0.000000D+00 E= 9.419482D-01
MO Center= -1.3D-01, 2.3D-01, -9.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.329124 3 C s 217 -14.499651 8 C s
101 13.773638 4 C s 130 -12.376720 5 C s
126 -11.251528 5 C s 188 -10.981328 7 C s
97 10.796834 4 C s 132 -9.317953 5 C py
102 8.642893 4 C px 69 -8.453348 3 C px
Vector 158 Occ=0.000000D+00 E= 9.514907D-01
MO Center= 2.8D-01, -1.4D-01, 2.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 -6.351930 8 C py 186 6.187975 7 C py
97 5.745534 4 C s 10 -5.621627 1 C s
214 -5.227334 8 C px 213 -4.989382 8 C s
246 -4.972474 9 O s 72 -4.688384 3 C s
217 4.682662 8 C s 43 3.786950 2 O s
Vector 159 Occ=0.000000D+00 E= 9.887862D-01
MO Center= -5.8D-01, 6.7D-02, -3.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.097522 8 C s 215 8.677639 8 C py
70 8.586889 3 C py 97 -6.153887 4 C s
185 -5.846673 7 C px 184 -5.283559 7 C s
10 5.190468 1 C s 157 -4.840997 6 C py
43 -4.568983 2 O s 69 4.307092 3 C px
Vector 160 Occ=0.000000D+00 E= 1.003469D+00
MO Center= -6.1D-01, 5.4D-01, -3.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.270683 3 C s 214 4.907715 8 C px
217 -4.694836 8 C s 97 4.282152 4 C s
246 3.874499 9 O s 68 -3.424910 3 C s
69 -3.273029 3 C px 71 -2.978825 3 C pz
10 -2.621040 1 C s 188 -2.604354 7 C s
Vector 161 Occ=0.000000D+00 E= 1.014980D+00
MO Center= 2.6D-01, 4.8D-01, 1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.776860 7 C s 274 5.288919 10 S s
126 5.260761 5 C s 217 -3.921564 8 C s
160 -3.746869 6 C px 157 -3.476828 6 C py
161 3.198030 6 C py 97 -2.940721 4 C s
159 2.834109 6 C s 214 2.808245 8 C px
Vector 162 Occ=0.000000D+00 E= 1.022010D+00
MO Center= -9.2D-01, 7.4D-01, -4.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.238784 7 C s 68 8.348423 3 C s
97 -7.419118 4 C s 214 -6.659356 8 C px
213 -5.739729 8 C s 155 -5.426545 6 C s
70 -4.988760 3 C py 216 -4.782708 8 C pz
246 -4.716698 9 O s 69 3.980748 3 C px
Vector 163 Occ=0.000000D+00 E= 1.037152D+00
MO Center= -1.8D-01, 9.2D-01, 1.5D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.951517 4 C s 126 -5.394702 5 C s
99 -5.254388 4 C py 68 -4.148493 3 C s
155 3.891421 6 C s 274 -3.790466 10 S s
161 -3.109056 6 C py 43 -2.778132 2 O s
101 2.744615 4 C s 72 2.369798 3 C s
Vector 164 Occ=0.000000D+00 E= 1.045778D+00
MO Center= -9.7D-01, 9.4D-01, -4.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.486016 3 C s 97 -9.391119 4 C s
155 -8.505453 6 C s 126 5.789726 5 C s
213 -5.465388 8 C s 99 5.328408 4 C py
274 5.200505 10 S s 161 4.317926 6 C py
184 4.156381 7 C s 70 -3.409785 3 C py
Vector 165 Occ=0.000000D+00 E= 1.069467D+00
MO Center= -1.1D+00, 6.9D-01, -6.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.000253 3 C s 43 2.935076 2 O s
10 -2.202787 1 C s 159 1.918813 6 C s
74 -1.563818 3 C py 217 -1.482777 8 C s
11 -1.341887 1 C px 98 -1.144335 4 C px
101 -1.075611 4 C s 97 1.039201 4 C s
Vector 166 Occ=0.000000D+00 E= 1.089799D+00
MO Center= -1.7D+00, 1.3D+00, -1.0D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.889370 8 C s 159 -6.334952 6 C s
43 -5.586815 2 O s 74 5.478225 3 C py
68 5.310145 3 C s 72 -5.253677 3 C s
188 5.070256 7 C s 160 4.170951 6 C px
126 -4.048988 5 C s 157 3.665123 6 C py
Vector 167 Occ=0.000000D+00 E= 1.092665D+00
MO Center= -9.7D-01, 7.4D-01, -5.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.990207 8 C s 184 2.868660 7 C s
159 -2.621549 6 C s 213 -2.528125 8 C s
126 2.482258 5 C s 274 -2.082901 10 S s
68 2.017030 3 C s 155 -1.934414 6 C s
161 -1.854300 6 C py 160 1.823368 6 C px
Vector 168 Occ=0.000000D+00 E= 1.104552D+00
MO Center= -7.6D-01, 1.8D-01, -3.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.090412 3 C s 97 -13.274009 4 C s
155 -10.680430 6 C s 184 9.104400 7 C s
213 -8.591583 8 C s 126 8.422206 5 C s
127 -5.539696 5 C px 246 -5.231142 9 O s
156 5.094922 6 C px 99 4.568411 4 C py
Vector 169 Occ=0.000000D+00 E= 1.116438D+00
MO Center= -7.2D-01, 1.1D+00, -4.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.633830 5 C s 184 13.989003 7 C s
68 12.953818 3 C s 155 -12.214007 6 C s
159 -11.648516 6 C s 97 -10.867970 4 C s
217 8.177542 8 C s 213 -7.701246 8 C s
186 7.659489 7 C py 274 -6.852949 10 S s
Vector 170 Occ=0.000000D+00 E= 1.129566D+00
MO Center= -1.6D+00, 7.7D-01, -9.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.152598 8 C s 155 6.988857 6 C s
184 -6.371645 7 C s 97 6.200651 4 C s
159 -5.739920 6 C s 68 -5.628851 3 C s
217 5.136457 8 C s 70 4.393089 3 C py
246 -4.238758 9 O s 156 -3.488174 6 C px
Vector 171 Occ=0.000000D+00 E= 1.149708D+00
MO Center= -1.3D-01, 1.2D-01, -8.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 27.568964 7 C s 126 25.756429 5 C s
155 -22.196610 6 C s 213 -20.657194 8 C s
97 -20.166525 4 C s 68 14.163719 3 C s
186 11.465808 7 C py 99 9.646575 4 C py
214 -8.882349 8 C px 157 -8.715814 6 C py
Vector 172 Occ=0.000000D+00 E= 1.154886D+00
MO Center= -9.3D-01, 5.4D-01, -4.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 23.677924 8 C s 155 20.114450 6 C s
97 19.518669 4 C s 68 -18.799282 3 C s
126 -18.825897 5 C s 184 -14.388401 7 C s
70 8.417864 3 C py 186 -8.141988 7 C py
99 -7.790902 4 C py 157 7.380944 6 C py
Vector 173 Occ=0.000000D+00 E= 1.167911D+00
MO Center= -5.8D-01, 3.5D-01, -3.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.195484 8 C s 126 -2.984612 5 C s
10 -2.967588 1 C s 185 2.474511 7 C px
187 2.473331 7 C pz 184 2.176534 7 C s
157 1.735003 6 C py 214 1.655125 8 C px
68 -1.588581 3 C s 128 1.576389 5 C py
Vector 174 Occ=0.000000D+00 E= 1.179616D+00
MO Center= -1.5D-01, 2.8D-01, -9.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.679561 4 C s 184 -15.027904 7 C s
155 10.624674 6 C s 99 -6.216999 4 C py
156 -5.454930 6 C px 213 5.081026 8 C s
126 -4.695531 5 C s 68 -4.624956 3 C s
159 4.524589 6 C s 127 4.410710 5 C px
Vector 175 Occ=0.000000D+00 E= 1.196010D+00
MO Center= -1.1D+00, 9.8D-02, -5.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.109258 3 C s 126 -14.455814 5 C s
217 -13.121076 8 C s 155 10.054300 6 C s
213 9.646547 8 C s 188 -8.218392 7 C s
68 -6.806039 3 C s 97 5.727955 4 C s
159 5.524571 6 C s 219 -5.390365 8 C py
Vector 176 Occ=0.000000D+00 E= 1.203978D+00
MO Center= -9.8D-01, 8.4D-02, -7.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.116409 3 C s 126 -7.503738 5 C s
217 -7.148491 8 C s 155 4.616745 6 C s
188 -4.555667 7 C s 101 3.968378 4 C s
213 3.967084 8 C s 219 -3.139594 8 C py
130 -2.977787 5 C s 218 -2.804221 8 C px
Vector 177 Occ=0.000000D+00 E= 1.216770D+00
MO Center= -7.0D-01, 9.3D-01, -4.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.971194 8 C s 159 2.890088 6 C s
155 2.453223 6 C s 126 -2.207535 5 C s
98 2.009438 4 C px 217 -1.933582 8 C s
184 -1.806748 7 C s 156 -1.518714 6 C px
97 1.449769 4 C s 42 -1.434154 2 O pz
Vector 178 Occ=0.000000D+00 E= 1.230556D+00
MO Center= 4.5D-02, -6.5D-02, 6.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.294971 4 C s 126 -11.012209 5 C s
184 -10.945810 7 C s 213 9.681972 8 C s
155 -7.343898 6 C s 214 5.624441 8 C px
99 -5.407772 4 C py 69 -5.149038 3 C px
185 5.100853 7 C px 274 5.094458 10 S s
Vector 179 Occ=0.000000D+00 E= 1.232204D+00
MO Center= -5.3D-01, 3.5D-01, -2.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.643912 1 C s 155 -7.627147 6 C s
126 6.250125 5 C s 68 5.401269 3 C s
215 -5.362922 8 C py 159 -4.991231 6 C s
185 4.737184 7 C px 213 -4.366769 8 C s
242 -4.249809 9 O s 70 -3.543469 3 C py
Vector 180 Occ=0.000000D+00 E= 1.252101D+00
MO Center= -5.9D-01, 5.9D-01, -3.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.795012 3 C s 10 7.704011 1 C s
155 -4.163993 6 C s 217 -4.038637 8 C s
242 -4.043375 9 O s 101 4.005984 4 C s
43 -3.977139 2 O s 130 -3.967832 5 C s
68 3.554810 3 C s 102 3.400439 4 C px
Vector 181 Occ=0.000000D+00 E= 1.262024D+00
MO Center= -6.5D-01, 5.1D-01, -3.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -8.098708 4 C s 10 7.451627 1 C s
14 7.464892 1 C s 242 -6.710350 9 O s
72 -6.503892 3 C s 215 -6.533388 8 C py
70 -6.068040 3 C py 213 -6.071432 8 C s
68 5.878641 3 C s 214 -5.643740 8 C px
Vector 182 Occ=0.000000D+00 E= 1.275249D+00
MO Center= -2.1D-01, 3.0D-01, 3.5D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.711597 3 C s 155 -15.253293 6 C s
97 -10.636626 4 C s 159 10.510391 6 C s
184 8.340143 7 C s 217 -7.738636 8 C s
69 7.649117 3 C px 98 6.761832 4 C px
71 5.017844 3 C pz 214 -4.993652 8 C px
Vector 183 Occ=0.000000D+00 E= 1.298989D+00
MO Center= -5.8D-01, 8.8D-01, -2.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.215488 3 C s 213 -9.153567 8 C s
184 8.141835 7 C s 217 6.685402 8 C s
155 -5.226264 6 C s 188 4.226774 7 C s
72 -4.062491 3 C s 186 3.755129 7 C py
274 -3.651580 10 S s 214 -2.999992 8 C px
Vector 184 Occ=0.000000D+00 E= 1.311946D+00
MO Center= -1.1D+00, 7.4D-01, -7.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.008742 3 C s 213 -9.248136 8 C s
184 7.205758 7 C s 217 5.876970 8 C s
155 -5.510374 6 C s 214 -4.131267 8 C px
215 -3.794736 8 C py 43 -3.740090 2 O s
186 3.632103 7 C py 188 3.420116 7 C s
Vector 185 Occ=0.000000D+00 E= 1.322793D+00
MO Center= 6.5D-02, 2.5D-01, 8.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 24.221011 6 C s 126 -18.738840 5 C s
184 -17.825927 7 C s 97 15.737690 4 C s
68 -13.905903 3 C s 242 9.193948 9 O s
72 -8.446772 3 C s 214 8.014346 8 C px
186 -7.064137 7 C py 127 6.615489 5 C px
Vector 186 Occ=0.000000D+00 E= 1.332069D+00
MO Center= -6.8D-01, 9.4D-01, -3.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 19.469781 3 C s 126 14.765158 5 C s
213 -13.021141 8 C s 97 -11.105058 4 C s
217 9.574736 8 C s 159 -9.385618 6 C s
70 -8.225942 3 C py 184 7.932483 7 C s
214 -7.867421 8 C px 99 6.745217 4 C py
Vector 187 Occ=0.000000D+00 E= 1.336393D+00
MO Center= 5.8D-01, -7.2D-01, 7.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 8.471489 4 C px 126 -8.202261 5 C s
184 -7.947110 7 C s 128 -6.409485 5 C py
70 6.110632 3 C py 213 6.123882 8 C s
10 5.524163 1 C s 100 5.465873 4 C pz
159 4.858419 6 C s 39 -4.751570 2 O s
Vector 188 Occ=0.000000D+00 E= 1.343225D+00
MO Center= -4.5D-01, 5.4D-01, -2.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.202404 4 C s 155 -6.442209 6 C s
184 6.083984 7 C s 68 -5.438008 3 C s
39 5.101866 2 O s 72 -3.901017 3 C s
217 3.905212 8 C s 70 -3.864996 3 C py
213 -2.993911 8 C s 188 2.755535 7 C s
Vector 189 Occ=0.000000D+00 E= 1.353787D+00
MO Center= -9.2D-02, -8.9D-02, 1.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.812786 6 C s 184 -13.001884 7 C s
68 -11.290593 3 C s 126 -9.055195 5 C s
70 7.436361 3 C py 213 7.382962 8 C s
214 6.699436 8 C px 39 -6.184711 2 O s
186 -5.625031 7 C py 159 4.960977 6 C s
Vector 190 Occ=0.000000D+00 E= 1.366118D+00
MO Center= 3.1D-01, -2.2D-01, 1.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.289446 7 C s 68 6.023879 3 C s
274 5.023668 10 S s 155 -4.062322 6 C s
72 -3.395165 3 C s 156 3.134725 6 C px
159 -2.857565 6 C s 213 -2.865804 8 C s
126 2.730605 5 C s 161 2.650189 6 C py
Vector 191 Occ=0.000000D+00 E= 1.368274D+00
MO Center= -3.3D-02, 1.8D-01, 1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.376212 4 C s 126 -8.340302 5 C s
213 -6.169499 8 C s 155 5.780027 6 C s
217 4.784601 8 C s 72 -4.274000 3 C s
127 4.104639 5 C px 185 -4.108540 7 C px
156 -3.681823 6 C px 99 -3.638132 4 C py
Vector 192 Occ=0.000000D+00 E= 1.384891D+00
MO Center= -5.3D-02, 1.0D+00, 2.5D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.244620 6 C s 184 -9.493506 7 C s
72 8.803658 3 C s 101 6.879990 4 C s
159 -6.416336 6 C s 68 6.300081 3 C s
130 -5.836882 5 C s 132 -5.845812 5 C py
14 5.112093 1 C s 10 4.554491 1 C s
Vector 193 Occ=0.000000D+00 E= 1.386683D+00
MO Center= -2.6D-01, 5.9D-01, -1.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.697340 4 C s 213 -12.419407 8 C s
126 -9.419676 5 C s 99 -7.230102 4 C py
128 -6.083571 5 C py 127 5.960315 5 C px
132 4.709626 5 C py 68 -4.388649 3 C s
101 -4.233973 4 C s 72 -3.959452 3 C s
Vector 194 Occ=0.000000D+00 E= 1.411566D+00
MO Center= 2.3D-01, 6.7D-01, 1.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.452480 5 C s 155 -16.149871 6 C s
217 -13.633205 8 C s 72 12.304459 3 C s
68 -10.324243 3 C s 159 10.317892 6 C s
74 -7.444134 3 C py 188 -7.132247 7 C s
157 -5.874654 6 C py 128 -4.425813 5 C py
Vector 195 Occ=0.000000D+00 E= 1.429184D+00
MO Center= -2.2D-01, -1.3D-01, -8.7D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.069180 3 C s 97 -16.349401 4 C s
126 11.499721 5 C s 72 -10.050090 3 C s
157 -10.072701 6 C py 217 8.955912 8 C s
214 -8.530601 8 C px 213 -8.350507 8 C s
69 8.264564 3 C px 128 -8.143137 5 C py
Vector 196 Occ=0.000000D+00 E= 1.446006D+00
MO Center= -2.2D+00, 1.4D+00, -1.2D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.355037 3 C s 159 -5.236300 6 C s
217 4.668777 8 C s 320 -3.419361 13 H s
13 -3.334359 1 C pz 310 3.246707 12 H s
97 -3.225468 4 C s 74 2.826564 3 C py
28 2.675501 1 C dyz 132 -2.392722 5 C py
Vector 197 Occ=0.000000D+00 E= 1.456911D+00
MO Center= -2.6D-01, 5.7D-01, -1.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.189533 3 C s 215 -6.521905 8 C py
159 -6.444361 6 C s 126 -6.103156 5 C s
70 -6.028173 3 C py 10 -4.949580 1 C s
214 4.788119 8 C px 217 4.727696 8 C s
69 -4.495771 3 C px 14 -4.462153 1 C s
Vector 198 Occ=0.000000D+00 E= 1.464163D+00
MO Center= -1.9D+00, 1.4D+00, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.129825 6 C s 217 -7.750528 8 C s
74 -6.271374 3 C py 97 -5.872954 4 C s
126 5.410448 5 C s 43 5.141033 2 O s
102 -4.955721 4 C px 184 -4.980352 7 C s
14 -4.604498 1 C s 12 4.132474 1 C py
Vector 199 Occ=0.000000D+00 E= 1.473135D+00
MO Center= -3.6D-01, 1.1D+00, -1.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 12.767698 3 C py 68 9.150081 3 C s
217 9.074596 8 C s 39 -8.913741 2 O s
72 -8.671397 3 C s 98 8.424733 4 C px
213 7.971444 8 C s 128 -7.890743 5 C py
215 6.710065 8 C py 10 5.763190 1 C s
Vector 200 Occ=0.000000D+00 E= 1.492105D+00
MO Center= -3.6D-01, 6.4D-01, -2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.284714 5 C s 242 8.030149 9 O s
39 -7.487092 2 O s 69 -7.260236 3 C px
214 7.145304 8 C px 155 -6.766134 6 C s
71 -5.026549 3 C pz 216 4.843382 8 C pz
98 -4.644034 4 C px 217 4.302997 8 C s
Vector 201 Occ=0.000000D+00 E= 1.505419D+00
MO Center= -7.0D-01, 3.3D-01, -4.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 20.714272 7 C s 213 -15.444421 8 C s
155 -14.149279 6 C s 10 -13.344958 1 C s
159 11.951007 6 C s 43 6.642313 2 O s
101 -6.362176 4 C s 68 5.791022 3 C s
103 5.696882 4 C py 214 -5.614188 8 C px
Vector 202 Occ=0.000000D+00 E= 1.516522D+00
MO Center= 4.1D-01, 1.0D-01, 4.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.528914 6 C s 102 -4.046339 4 C px
132 3.480730 5 C py 101 -3.083518 4 C s
74 -3.010481 3 C py 68 -2.954214 3 C s
214 2.808554 8 C px 217 -2.708415 8 C s
157 2.403189 6 C py 186 -2.200370 7 C py
Vector 203 Occ=0.000000D+00 E= 1.540861D+00
MO Center= -1.3D+00, 7.1D-01, -7.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.712762 7 C s 213 -16.698347 8 C s
68 14.360050 3 C s 10 13.420904 1 C s
155 -13.033780 6 C s 97 -11.407446 4 C s
126 9.234578 5 C s 159 7.518957 6 C s
14 5.794746 1 C s 217 -4.729565 8 C s
Vector 204 Occ=0.000000D+00 E= 1.544398D+00
MO Center= -1.1D+00, 6.4D-01, -6.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.882916 8 C s 10 -5.127338 1 C s
215 4.875185 8 C py 14 -4.735435 1 C s
184 -4.619520 7 C s 155 4.281016 6 C s
70 4.162229 3 C py 185 -3.527796 7 C px
159 -3.269278 6 C s 128 -2.943420 5 C py
Vector 205 Occ=0.000000D+00 E= 1.547552D+00
MO Center= 1.0D+00, -8.6D-01, 4.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.890126 6 C s 97 13.994082 4 C s
213 13.915471 8 C s 126 -11.508541 5 C s
68 -10.745355 3 C s 184 -8.544944 7 C s
267 -8.392435 10 S s 10 8.056347 1 C s
186 -5.266498 7 C py 160 4.780077 6 C px
Vector 206 Occ=0.000000D+00 E= 1.565489D+00
MO Center= 2.4D-01, -2.0D-01, 1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 25.579387 4 C s 213 24.046741 8 C s
184 -17.362386 7 C s 126 -16.866295 5 C s
68 -16.520866 3 C s 155 11.822200 6 C s
161 10.667420 6 C py 274 10.601873 10 S s
214 9.745239 8 C px 160 -8.857140 6 C px
Vector 207 Occ=0.000000D+00 E= 1.580809D+00
MO Center= -1.3D-01, 8.5D-01, -6.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.935892 1 C s 68 -8.672614 3 C s
184 8.107767 7 C s 126 -7.360529 5 C s
97 6.288043 4 C s 159 -6.253345 6 C s
6 -4.151953 1 C s 267 3.618500 10 S s
132 -3.467901 5 C py 102 3.346812 4 C px
Vector 208 Occ=0.000000D+00 E= 1.585978D+00
MO Center= -8.5D-01, 1.1D+00, -5.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 23.470838 3 C s 10 19.839258 1 C s
184 17.732580 7 C s 213 -16.787153 8 C s
72 15.345970 3 C s 97 -14.258986 4 C s
217 -14.109032 8 C s 126 13.057044 5 C s
155 -12.423863 6 C s 43 -9.393961 2 O s
Vector 209 Occ=0.000000D+00 E= 1.642482D+00
MO Center= 2.3D-01, -5.0D-03, 1.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.290823 7 C s 217 -13.118535 8 C s
155 -11.841239 6 C s 97 -11.432058 4 C s
72 11.294112 3 C s 126 10.834837 5 C s
159 9.800293 6 C s 68 9.132546 3 C s
213 -9.165691 8 C s 188 -6.423326 7 C s
Vector 210 Occ=0.000000D+00 E= 1.658594D+00
MO Center= -1.9D+00, 1.5D+00, -1.1D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 18.255430 1 C s 6 -11.140118 1 C s
97 -8.451613 4 C s 27 -7.456647 1 C dyy
43 -6.977783 2 O s 29 -6.376163 1 C dzz
69 6.235719 3 C px 70 5.813772 3 C py
98 5.642467 4 C px 213 5.511380 8 C s
Vector 211 Occ=0.000000D+00 E= 1.687767D+00
MO Center= -1.3D+00, 7.3D-01, -7.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.505165 3 C s 213 -13.766522 8 C s
97 -9.862173 4 C s 72 9.432390 3 C s
155 -9.009270 6 C s 70 -8.718629 3 C py
126 8.150626 5 C s 215 -8.124874 8 C py
184 7.988929 7 C s 242 -6.965754 9 O s
Vector 212 Occ=0.000000D+00 E= 1.713523D+00
MO Center= 6.0D-01, -2.6D-01, 3.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.243006 3 C s 217 -5.482780 8 C s
213 -4.952407 8 C s 126 4.237250 5 C s
186 3.694606 7 C py 188 -3.458772 7 C s
131 3.339315 5 C px 190 3.253450 7 C py
350 3.088614 16 H s 351 2.982490 16 H s
Vector 213 Occ=0.000000D+00 E= 1.755009D+00
MO Center= 8.4D-01, -1.1D+00, 4.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.506210 3 C s 217 -9.385433 8 C s
188 -5.278243 7 C s 159 4.331543 6 C s
160 -3.922163 6 C px 97 3.867955 4 C s
74 -3.252608 3 C py 69 -3.038784 3 C px
219 -3.022955 8 C py 162 -2.609101 6 C pz
Vector 214 Occ=0.000000D+00 E= 1.786224D+00
MO Center= 4.2D-01, -1.1D+00, 2.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.395427 7 C s 155 -6.831139 6 C s
97 -5.484605 4 C s 68 4.942488 3 C s
185 4.722860 7 C px 156 4.639554 6 C px
213 -4.395638 8 C s 215 -3.596292 8 C py
126 3.528860 5 C s 128 3.475478 5 C py
Vector 215 Occ=0.000000D+00 E= 1.808582D+00
MO Center= -6.6D-01, -2.3D-01, -4.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.263612 6 C s 213 2.954130 8 C s
217 -2.432853 8 C s 70 2.061409 3 C py
184 -2.014194 7 C s 231 1.493902 8 C dyz
156 -1.303110 6 C px 10 1.286149 1 C s
215 1.252798 8 C py 74 -1.240691 3 C py
Vector 216 Occ=0.000000D+00 E= 1.824455D+00
MO Center= 7.0D-01, -9.4D-01, 3.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 3.335369 10 S s 184 -2.475595 7 C s
161 1.932871 6 C py 156 -1.878431 6 C px
160 -1.887401 6 C px 281 -1.859779 10 S px
213 1.730243 8 C s 159 1.555300 6 C s
14 -1.515042 1 C s 217 -1.497392 8 C s
Vector 217 Occ=0.000000D+00 E= 1.890379D+00
MO Center= 1.0D+00, -8.5D-01, 6.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.501866 8 C s 184 6.346790 7 C s
70 -5.097421 3 C py 126 -4.903398 5 C s
157 4.819263 6 C py 215 -4.210065 8 C py
217 -4.185937 8 C s 185 4.098514 7 C px
274 3.912172 10 S s 128 3.758100 5 C py
Vector 218 Occ=0.000000D+00 E= 1.911750D+00
MO Center= -8.8D-01, 7.6D-01, -5.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.032597 3 C s 217 -2.260959 8 C s
157 2.038770 6 C py 126 -1.966757 5 C s
213 -1.872566 8 C s 215 -1.804198 8 C py
184 1.539558 7 C s 70 -1.510762 3 C py
128 1.452500 5 C py 68 1.389301 3 C s
Vector 219 Occ=0.000000D+00 E= 1.929703D+00
MO Center= 1.3D+00, -9.9D-01, 7.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.883290 6 C s 184 -6.684330 7 C s
155 5.937170 6 C s 274 -5.800329 10 S s
68 -4.367576 3 C s 217 -4.136658 8 C s
126 -3.925017 5 C s 213 3.785549 8 C s
340 3.746978 15 H s 97 3.724665 4 C s
Vector 220 Occ=0.000000D+00 E= 1.945423D+00
MO Center= 3.7D-01, 4.1D-01, 2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.395763 6 C s 170 5.311905 6 C dxy
217 -5.094500 8 C s 72 4.798844 3 C s
184 -4.388228 7 C s 70 3.861902 3 C py
159 3.710788 6 C s 126 -3.378676 5 C s
141 3.371060 5 C dxy 173 3.355067 6 C dyz
Vector 221 Occ=0.000000D+00 E= 1.972534D+00
MO Center= 1.2D-01, -3.0D-01, 3.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 6.838475 6 C dxy 340 -5.240963 15 H s
213 -4.603340 8 C s 155 4.362550 6 C s
141 4.235472 5 C dxy 173 4.126051 6 C dyz
350 -4.116958 16 H s 70 -3.860910 3 C py
199 3.828554 7 C dxy 217 -3.653023 8 C s
Vector 222 Occ=0.000000D+00 E= 1.992644D+00
MO Center= 8.0D-01, 1.0D+00, 5.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -11.619826 5 C s 97 10.668816 4 C s
68 -7.180122 3 C s 99 -5.273996 4 C py
155 5.223217 6 C s 213 4.875359 8 C s
143 -4.725811 5 C dyy 127 4.178384 5 C px
113 4.055866 4 C dxz 70 3.699400 3 C py
Vector 223 Occ=0.000000D+00 E= 2.037729D+00
MO Center= -1.4D+00, 1.3D+00, -8.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.317217 4 C s 126 -2.186374 5 C s
217 -1.430955 8 C s 26 -1.422056 1 C dxz
68 -1.403129 3 C s 113 1.344955 4 C dxz
170 1.298243 6 C dxy 24 1.055938 1 C dxx
72 1.059519 3 C s 141 1.047215 5 C dxy
Vector 224 Occ=0.000000D+00 E= 2.094117D+00
MO Center= -5.3D-01, 3.7D-01, -3.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.503849 3 C s 97 9.420297 4 C s
217 -9.261616 8 C s 184 -9.098469 7 C s
126 -8.529022 5 C s 155 7.758059 6 C s
214 6.141244 8 C px 188 -5.997811 7 C s
70 5.081045 3 C py 43 -4.895626 2 O s
Vector 225 Occ=0.000000D+00 E= 2.155297D+00
MO Center= 1.6D+00, -1.1D+00, 8.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -5.534447 15 H s 122 5.457473 5 C s
140 4.878714 5 C dxx 142 4.754358 5 C dxz
114 -4.224941 4 C dyy 172 -4.122185 6 C dyy
159 4.048234 6 C s 93 -3.705477 4 C s
330 3.421704 14 H s 169 -3.343158 6 C dxx
Vector 226 Occ=0.000000D+00 E= 2.201102D+00
MO Center= -2.5D-01, 1.4D-01, -2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -3.602799 15 H s 39 3.513128 2 O s
114 -3.065315 4 C dyy 140 2.756098 5 C dxx
330 2.760354 14 H s 201 -2.695978 7 C dyy
10 -2.621439 1 C s 142 2.578405 5 C dxz
227 2.542745 8 C dxx 350 2.521821 16 H s
Vector 227 Occ=0.000000D+00 E= 2.220509D+00
MO Center= -9.1D-01, 2.9D-01, -5.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.013795 2 O s 229 2.306121 8 C dxz
72 1.991747 3 C s 86 1.922788 3 C dyz
201 -1.917545 7 C dyy 350 1.883944 16 H s
232 1.758194 8 C dzz 14 -1.453882 1 C s
231 1.418269 8 C dyz 180 -1.408924 7 C s
Vector 228 Occ=0.000000D+00 E= 2.230933D+00
MO Center= 1.1D+00, -8.9D-01, 6.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.625926 3 C s 39 3.995898 2 O s
217 -3.980878 8 C s 201 -2.656469 7 C dyy
114 2.563249 4 C dyy 126 2.409554 5 C s
188 -2.419929 7 C s 93 2.390210 4 C s
180 -2.345664 7 C s 330 -2.336972 14 H s
Vector 229 Occ=0.000000D+00 E= 2.247391D+00
MO Center= 6.7D-02, 3.8D-01, 3.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 6.244920 4 C dyy 330 -6.209170 14 H s
340 4.042286 15 H s 72 3.944502 3 C s
93 3.903549 4 C s 155 3.317935 6 C s
142 -3.218733 5 C dxz 140 -2.881912 5 C dxx
83 2.751033 3 C dxy 39 2.526749 2 O s
Vector 230 Occ=0.000000D+00 E= 2.254085D+00
MO Center= 2.1D+00, -1.7D+00, 1.2D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.299922 3 C s 101 3.262308 4 C s
213 3.024297 8 C s 159 -2.899630 6 C s
132 -2.801833 5 C py 130 -2.504860 5 C s
184 -2.452506 7 C s 102 2.325463 4 C px
128 -2.155191 5 C py 126 -1.917000 5 C s
Vector 231 Occ=0.000000D+00 E= 2.328031D+00
MO Center= 2.1D+00, -1.9D+00, 1.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.265268 7 C s 213 -5.452485 8 C s
156 4.369848 6 C px 159 -4.170469 6 C s
217 3.492674 8 C s 158 3.325702 6 C pz
70 -3.150015 3 C py 128 2.929948 5 C py
155 -2.754925 6 C s 72 -2.697173 3 C s
Vector 232 Occ=0.000000D+00 E= 2.373474D+00
MO Center= 1.9D+00, -1.7D+00, 1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.633227 5 C s 184 -3.720165 7 C s
213 2.635396 8 C s 97 -2.356561 4 C s
157 -2.358753 6 C py 39 -2.305644 2 O s
293 -1.570792 10 S dxx 281 1.463701 10 S px
214 1.242190 8 C px 159 -1.175469 6 C s
Vector 233 Occ=0.000000D+00 E= 2.382488D+00
MO Center= -1.2D-01, 4.3D-01, -9.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.674606 2 O s 159 5.014290 6 C s
230 3.207528 8 C dyy 350 -3.107267 16 H s
85 -3.082348 3 C dyy 122 -3.094500 5 C s
93 2.924749 4 C s 201 2.873973 7 C dyy
103 2.766829 4 C py 83 -2.533557 3 C dxy
Vector 234 Occ=0.000000D+00 E= 2.426562D+00
MO Center= -6.5D-01, -5.5D-02, -3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.678146 3 C dxy 39 3.985551 2 O s
159 3.380906 6 C s 230 -3.131766 8 C dyy
86 2.998365 3 C dyz 201 -2.901256 7 C dyy
229 2.884458 8 C dxz 200 2.863706 7 C dxz
217 -2.821102 8 C s 350 2.801807 16 H s
Vector 235 Occ=0.000000D+00 E= 2.538834D+00
MO Center= -1.6D-01, 3.6D-01, -1.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.304971 2 O s 72 3.567821 3 C s
70 -3.493930 3 C py 41 -3.065579 2 O py
242 -3.009101 9 O s 64 -2.798828 3 C s
155 2.603398 6 C s 82 -2.507369 3 C dxx
350 -2.479803 16 H s 84 -2.391063 3 C dxz
Vector 236 Occ=0.000000D+00 E= 2.581030D+00
MO Center= -4.5D-01, 4.8D-01, -3.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.258499 4 C s 155 5.825416 6 C s
126 -5.264344 5 C s 330 5.175739 14 H s
83 -4.948635 3 C dxy 114 -4.726500 4 C dyy
184 -4.674573 7 C s 340 -4.569845 15 H s
68 -4.488588 3 C s 213 4.234341 8 C s
Vector 237 Occ=0.000000D+00 E= 2.599205D+00
MO Center= -2.0D+00, 1.4D+00, -1.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.098465 3 C s 97 -3.536376 4 C s
68 3.443587 3 C s 101 2.965568 4 C s
217 -2.859030 8 C s 184 2.770868 7 C s
114 2.755518 4 C dyy 330 -2.762219 14 H s
213 -2.737471 8 C s 70 -2.668752 3 C py
Vector 238 Occ=0.000000D+00 E= 2.639602D+00
MO Center= -4.6D-02, 8.6D-02, -7.7D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 2.363000 10 S s 72 1.972027 3 C s
160 -1.856573 6 C px 228 -1.860696 8 C dxy
217 -1.652853 8 C s 161 1.471202 6 C py
231 -1.308829 8 C dyz 83 -1.204921 3 C dxy
39 -1.102736 2 O s 188 -1.100402 7 C s
Vector 239 Occ=0.000000D+00 E= 2.644627D+00
MO Center= -1.3D+00, -5.8D-01, -7.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.304218 9 O s 214 4.752861 8 C px
217 4.062765 8 C s 184 -3.994499 7 C s
72 -3.054832 3 C s 229 -3.061613 8 C dxz
216 2.983469 8 C pz 227 -2.921541 8 C dxx
243 2.845672 9 O px 209 -2.760235 8 C s
Vector 240 Occ=0.000000D+00 E= 2.674850D+00
MO Center= -7.5D-01, -5.6D-01, -3.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.109193 9 O s 68 -7.734478 3 C s
214 5.580715 8 C px 228 -5.138292 8 C dxy
97 5.026878 4 C s 83 -4.769751 3 C dxy
155 4.307187 6 C s 159 -4.161287 6 C s
243 4.051135 9 O px 39 -3.958122 2 O s
Vector 241 Occ=0.000000D+00 E= 2.679072D+00
MO Center= 6.9D-01, -1.3D+00, 9.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 3.824438 3 C dxy 228 3.638319 8 C dxy
360 3.190932 17 H s 267 -3.145846 10 S s
184 3.030634 7 C s 72 2.854567 3 C s
156 2.655254 6 C px 274 -2.503581 10 S s
39 2.447905 2 O s 161 -2.435589 6 C py
Vector 242 Occ=0.000000D+00 E= 2.836610D+00
MO Center= 8.0D-01, 3.7D-01, 5.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.709071 10 S s 14 -1.277400 1 C s
360 -1.281290 17 H s 157 -1.240497 6 C py
161 1.231605 6 C py 156 -1.161113 6 C px
96 1.043670 4 C pz 162 -0.996389 6 C pz
154 -0.967435 6 C pz 128 -0.940794 5 C py
Vector 243 Occ=0.000000D+00 E= 2.856594D+00
MO Center= 8.8D-01, 1.0D-01, 5.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.470880 10 S s 125 -1.210380 5 C pz
155 -0.898470 6 C s 340 0.883419 15 H s
170 -0.836720 6 C dxy 121 0.829510 5 C pz
183 0.775305 7 C pz 126 0.722484 5 C s
123 0.682043 5 C px 140 -0.607637 5 C dxx
Vector 244 Occ=0.000000D+00 E= 2.880597D+00
MO Center= -6.0D-01, 5.5D-01, -3.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.622405 8 C s 300 2.460402 11 H s
72 -2.240633 3 C s 69 2.066939 3 C px
274 -1.859001 10 S s 188 1.727844 7 C s
12 -1.594746 1 C py 97 -1.581119 4 C s
214 -1.481789 8 C px 10 1.429199 1 C s
Vector 245 Occ=0.000000D+00 E= 2.888671D+00
MO Center= -1.1D+00, 1.5D+00, -5.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.821746 3 C s 217 -4.097948 8 C s
300 -3.958385 11 H s 188 -2.608987 7 C s
12 2.359631 1 C py 274 2.289222 10 S s
160 -2.249553 6 C px 330 -2.189818 14 H s
6 2.113268 1 C s 130 -2.035828 5 C s
Vector 246 Occ=0.000000D+00 E= 2.901202D+00
MO Center= -4.6D-01, -1.2D-01, -2.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 1.379460 10 S s 212 1.269399 8 C pz
340 -1.187012 15 H s 213 -1.029242 8 C s
68 1.014612 3 C s 160 -0.895238 6 C px
208 -0.873622 8 C pz 210 -0.870750 8 C px
156 -0.856480 6 C px 161 0.837555 6 C py
Vector 247 Occ=0.000000D+00 E= 2.932403D+00
MO Center= -8.7D-01, 1.9D+00, -4.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.299187 3 C s 97 4.608400 4 C s
330 4.317406 14 H s 300 -4.166867 11 H s
43 -3.978917 2 O s 99 -3.498130 4 C py
70 3.432506 3 C py 69 -3.248935 3 C px
39 -2.952473 2 O s 101 2.732358 4 C s
Vector 248 Occ=0.000000D+00 E= 3.006531D+00
MO Center= -1.2D-01, 1.5D-01, -3.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.213168 7 C s 217 -5.136215 8 C s
72 4.832630 3 C s 159 4.445965 6 C s
186 2.861055 7 C py 350 2.815855 16 H s
340 -2.554358 15 H s 213 -2.535270 8 C s
126 -2.517198 5 C s 215 -2.479807 8 C py
Vector 249 Occ=0.000000D+00 E= 3.025545D+00
MO Center= 1.4D-01, -1.9D-01, 7.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.098670 7 C s 186 5.001498 7 C py
213 -4.701974 8 C s 214 -3.908141 8 C px
68 3.869802 3 C s 155 -3.818859 6 C s
350 3.788821 16 H s 39 3.503986 2 O s
216 -2.592825 8 C pz 180 -2.442932 7 C s
Vector 250 Occ=0.000000D+00 E= 3.070503D+00
MO Center= -1.1D+00, 1.1D+00, -5.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.416428 3 C s 97 -5.463902 4 C s
39 4.159521 2 O s 99 3.839999 4 C py
10 3.711185 1 C s 217 -3.649821 8 C s
72 3.303539 3 C s 159 3.170025 6 C s
70 -2.910772 3 C py 69 2.755679 3 C px
Vector 251 Occ=0.000000D+00 E= 3.087548D+00
MO Center= -5.3D-01, 8.0D-01, -2.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.513724 3 C s 39 4.981465 2 O s
72 4.850069 3 C s 97 -4.627213 4 C s
217 -3.980317 8 C s 43 -3.295142 2 O s
10 2.894762 1 C s 99 2.685738 4 C py
126 2.508485 5 C s 188 -2.398632 7 C s
Vector 252 Occ=0.000000D+00 E= 3.128564D+00
MO Center= 4.8D-02, 2.4D-01, 1.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.786209 2 O s 320 1.461391 13 H s
184 1.404262 7 C s 10 -1.318771 1 C s
72 -1.241704 3 C s 14 0.765257 1 C s
67 -0.726911 3 C pz 68 -0.720013 3 C s
186 0.696106 7 C py 102 -0.687270 4 C px
Vector 253 Occ=0.000000D+00 E= 3.135864D+00
MO Center= -1.1D+00, 8.0D-01, -6.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.133044 2 O s 10 -4.311456 1 C s
72 -3.730670 3 C s 242 3.612397 9 O s
310 3.468296 12 H s 320 3.417307 13 H s
246 -2.052414 9 O s 14 1.988264 1 C s
217 1.877474 8 C s 101 -1.771679 4 C s
Vector 254 Occ=0.000000D+00 E= 3.138570D+00
MO Center= 1.5D-02, 4.6D-01, 5.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.851711 7 C s 242 -1.708357 9 O s
213 -1.627195 8 C s 97 -1.420681 4 C s
155 -1.337608 6 C s 217 -1.228675 8 C s
214 -1.117639 8 C px 39 1.093761 2 O s
126 1.055229 5 C s 274 0.960131 10 S s
Vector 255 Occ=0.000000D+00 E= 3.160481D+00
MO Center= -1.5D+00, 9.9D-01, -9.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.399445 7 C s 213 -5.816622 8 C s
242 -5.197481 9 O s 126 4.973540 5 C s
155 -4.654819 6 C s 97 -4.599107 4 C s
72 3.393273 3 C s 186 3.387323 7 C py
214 -3.016258 8 C px 156 2.245985 6 C px
Vector 256 Occ=0.000000D+00 E= 3.168887D+00
MO Center= -2.1D+00, 1.5D+00, -1.2D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.689048 7 C s 242 -1.911287 9 O s
320 1.736187 13 H s 310 -1.634450 12 H s
213 -1.543849 8 C s 126 1.421225 5 C s
155 -1.377069 6 C s 97 -1.171625 4 C s
214 -1.054624 8 C px 274 -1.058965 10 S s
Vector 257 Occ=0.000000D+00 E= 3.215201D+00
MO Center= -1.1D-01, 1.4D-01, -4.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.398262 5 C s 97 -6.523870 4 C s
68 3.741464 3 C s 99 3.633690 4 C py
184 3.559235 7 C s 72 3.129177 3 C s
127 -3.065363 5 C px 330 -2.786555 14 H s
122 -2.603151 5 C s 93 2.449561 4 C s
Vector 258 Occ=0.000000D+00 E= 3.263608D+00
MO Center= -1.4D+00, 5.7D-01, -7.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.413351 9 O s 213 3.854891 8 C s
320 -2.797436 13 H s 310 -2.740099 12 H s
39 -2.349459 2 O s 214 2.231569 8 C px
6 2.053549 1 C s 70 1.990934 3 C py
340 1.949958 15 H s 14 -1.857892 1 C s
Vector 259 Occ=0.000000D+00 E= 3.296672D+00
MO Center= -4.0D-01, 5.2D-01, -2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.541265 8 C s 184 -3.406685 7 C s
242 3.418937 9 O s 155 3.306444 6 C s
126 -2.729636 5 C s 186 -2.067142 7 C py
214 1.565334 8 C px 216 1.399191 8 C pz
157 1.317297 6 C py 159 -1.213621 6 C s
Vector 260 Occ=0.000000D+00 E= 3.303947D+00
MO Center= 1.8D-01, 3.1D-01, 1.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.198809 6 C s 242 4.909267 9 O s
184 -4.185095 7 C s 186 -2.864360 7 C py
68 -2.752054 3 C s 213 2.359238 8 C s
39 2.260938 2 O s 214 2.077931 8 C px
156 -1.631627 6 C px 14 1.543826 1 C s
Vector 261 Occ=0.000000D+00 E= 3.323605D+00
MO Center= 3.9D-01, 3.1D-01, 2.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.999596 6 C s 126 3.918503 5 C s
217 -3.642318 8 C s 72 3.282701 3 C s
155 -3.283818 6 C s 213 -3.158608 8 C s
74 -2.310831 3 C py 330 -2.309194 14 H s
68 2.157192 3 C s 141 -2.066351 5 C dxy
Vector 262 Occ=0.000000D+00 E= 3.331793D+00
MO Center= -4.1D-01, 5.1D-01, -2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.366453 3 C s 217 -5.196328 8 C s
159 4.648714 6 C s 97 -3.313270 4 C s
74 -2.943725 3 C py 242 2.933511 9 O s
188 -2.539450 7 C s 213 -2.260173 8 C s
126 1.760108 5 C s 93 1.447373 4 C s
Vector 263 Occ=0.000000D+00 E= 3.335375D+00
MO Center= -9.6D-02, 7.8D-02, -5.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.588857 3 C s 217 -4.498984 8 C s
159 3.275664 6 C s 155 -3.196756 6 C s
188 -2.298889 7 C s 97 -2.232901 4 C s
74 -1.838518 3 C py 340 1.356293 15 H s
184 1.261646 7 C s 219 -1.252991 8 C py
Vector 264 Occ=0.000000D+00 E= 3.344579D+00
MO Center= 2.9D-02, -1.7D-02, 3.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.531430 6 C s 68 -7.180896 3 C s
97 5.889397 4 C s 242 4.821247 9 O s
217 3.630795 8 C s 72 -3.571181 3 C s
184 -2.993370 7 C s 10 -2.777018 1 C s
127 2.449397 5 C px 213 -2.405828 8 C s
Vector 265 Occ=0.000000D+00 E= 3.368322D+00
MO Center= -2.0D-01, 4.0D-01, -8.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.282960 4 C s 184 -3.808483 7 C s
242 2.993813 9 O s 10 -2.555187 1 C s
69 -1.994713 3 C px 213 1.779769 8 C s
246 -1.673084 9 O s 127 1.629557 5 C px
217 1.590614 8 C s 340 -1.589845 15 H s
Vector 266 Occ=0.000000D+00 E= 3.395474D+00
MO Center= 1.5D-01, 1.6D-02, 1.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.140662 7 C s 97 -1.870944 4 C s
39 1.162776 2 O s 69 1.005802 3 C px
214 -0.933143 8 C px 242 -0.863815 9 O s
156 0.837145 6 C px 200 0.834949 7 C dxz
127 -0.795342 5 C px 274 -0.754484 10 S s
Vector 267 Occ=0.000000D+00 E= 3.400479D+00
MO Center= -8.0D-02, 8.7D-01, -3.8D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.154659 4 C s 213 -3.173231 8 C s
159 2.861253 6 C s 217 -2.351717 8 C s
350 2.156865 16 H s 39 -2.075061 2 O s
10 2.017551 1 C s 215 -1.968948 8 C py
132 1.751908 5 C py 99 -1.723796 4 C py
Vector 268 Occ=0.000000D+00 E= 3.416725D+00
MO Center= -4.7D-01, 2.4D-01, -2.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.969420 4 C s 184 -2.630463 7 C s
68 -2.076928 3 C s 213 1.526674 8 C s
126 -1.413702 5 C s 155 1.381875 6 C s
69 -1.315234 3 C px 242 1.315506 9 O s
71 -1.193971 3 C pz 10 -1.172426 1 C s
Vector 269 Occ=0.000000D+00 E= 3.420278D+00
MO Center= -1.1D-01, 1.3D-01, -4.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.431895 7 C s 213 -6.961075 8 C s
242 -6.789154 9 O s 97 -6.350511 4 C s
155 -5.963467 6 C s 214 -5.803087 8 C px
186 5.720982 7 C py 68 4.544530 3 C s
216 -3.795950 8 C pz 159 -2.775366 6 C s
Vector 270 Occ=0.000000D+00 E= 3.424512D+00
MO Center= -4.9D-01, 1.0D+00, -2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.786488 7 C s 97 -1.084709 4 C s
274 -1.047551 10 S s 28 0.984763 1 C dyz
161 -0.904187 6 C py 126 -0.853437 5 C s
320 -0.831558 13 H s 242 -0.823781 9 O s
186 0.795533 7 C py 214 -0.755819 8 C px
Vector 271 Occ=0.000000D+00 E= 3.471205D+00
MO Center= 2.1D-01, 6.5D-02, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.666412 5 C s 97 -4.295147 4 C s
213 -3.104277 8 C s 39 2.884219 2 O s
159 -2.532192 6 C s 214 -2.238677 8 C px
155 -2.215719 6 C s 242 -2.015550 9 O s
70 -1.999925 3 C py 14 1.886458 1 C s
Vector 272 Occ=0.000000D+00 E= 3.493335D+00
MO Center= -1.2D+00, 1.1D+00, -7.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -10.368355 8 C s 126 9.471904 5 C s
155 -7.286963 6 C s 39 7.171218 2 O s
68 7.061364 3 C s 97 -6.927894 4 C s
184 6.918508 7 C s 242 -5.515736 9 O s
99 5.105818 4 C py 70 -4.702640 3 C py
Vector 273 Occ=0.000000D+00 E= 3.532821D+00
MO Center= -1.2D+00, 7.3D-01, -6.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.501791 8 C s 39 6.299973 2 O s
159 3.727304 6 C s 217 -3.281442 8 C s
10 -3.056495 1 C s 126 -2.863298 5 C s
350 -2.651496 16 H s 155 2.517623 6 C s
14 -2.342601 1 C s 72 2.142768 3 C s
Vector 274 Occ=0.000000D+00 E= 3.543270D+00
MO Center= -1.5D-01, 1.5D-01, -5.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.418769 6 C s 70 5.152080 3 C py
43 -3.267956 2 O s 74 3.002507 3 C py
39 -2.978814 2 O s 217 2.842401 8 C s
99 -2.827631 4 C py 242 2.631552 9 O s
214 2.588141 8 C px 157 -2.548774 6 C py
Vector 275 Occ=0.000000D+00 E= 3.551655D+00
MO Center= -1.1D+00, 8.1D-01, -6.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 2.488960 13 H s 159 2.466159 6 C s
9 2.141329 1 C pz 310 -2.002482 12 H s
39 1.672712 2 O s 28 -1.411127 1 C dyz
13 1.389391 1 C pz 213 1.356486 8 C s
217 -1.298853 8 C s 74 -1.195855 3 C py
Vector 276 Occ=0.000000D+00 E= 3.558771D+00
MO Center= -8.3D-01, 8.6D-01, -4.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 2.304499 13 H s 310 -2.242997 12 H s
9 2.102186 1 C pz 13 1.653534 1 C pz
28 -1.414715 1 C dyz 126 -1.221694 5 C s
155 1.199991 6 C s 7 -0.978493 1 C px
328 0.882859 13 H pz 25 0.865721 1 C dxy
Vector 277 Occ=0.000000D+00 E= 3.563755D+00
MO Center= -7.2D-04, 2.8D-01, 2.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.126362 8 C dxy 310 -1.052173 12 H s
155 -0.960510 6 C s 70 0.939325 3 C py
68 0.927896 3 C s 97 -0.827683 4 C s
138 0.794738 5 C dyz 83 0.778187 3 C dxy
225 0.757714 8 C dyz 231 -0.761288 8 C dyz
Vector 278 Occ=0.000000D+00 E= 3.590888D+00
MO Center= 8.6D-02, 3.6D-01, 9.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.380777 4 C s 68 14.956160 3 C s
126 11.944625 5 C s 155 -10.418416 6 C s
184 7.805402 7 C s 213 -6.250288 8 C s
99 6.058488 4 C py 69 4.938127 3 C px
214 -4.561132 8 C px 127 -4.510049 5 C px
Vector 279 Occ=0.000000D+00 E= 3.607233D+00
MO Center= 2.2D-01, 1.2D-01, 1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.876109 3 C s 97 -5.142276 4 C s
126 3.660941 5 C s 213 -3.659077 8 C s
155 -3.336681 6 C s 184 2.761063 7 C s
186 2.130355 7 C py 99 1.675560 4 C py
127 -1.598784 5 C px 157 -1.588374 6 C py
Vector 280 Occ=0.000000D+00 E= 3.614411D+00
MO Center= -8.3D-02, 2.5D-01, -2.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.187353 6 C s 72 4.644684 3 C s
184 -4.544269 7 C s 126 -4.357533 5 C s
217 -3.629863 8 C s 10 2.320212 1 C s
188 -2.270091 7 C s 127 1.979565 5 C px
160 -1.845880 6 C px 68 1.774578 3 C s
Vector 281 Occ=0.000000D+00 E= 3.624537D+00
MO Center= -1.1D-01, 4.7D-01, -3.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.838076 5 C s 155 -2.600767 6 C s
274 1.862016 10 S s 159 -1.807298 6 C s
157 -1.494685 6 C py 128 -1.378272 5 C py
74 1.272152 3 C py 86 -1.247156 3 C dyz
340 -1.141902 15 H s 28 1.124814 1 C dyz
Vector 282 Occ=0.000000D+00 E= 3.630952D+00
MO Center= -2.3D-02, 5.0D-01, 2.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -12.424587 6 C s 126 12.049082 5 C s
184 6.503687 7 C s 97 -6.353350 4 C s
68 6.031192 3 C s 213 -5.463119 8 C s
157 -4.517849 6 C py 99 4.110076 4 C py
186 3.717575 7 C py 72 -3.684097 3 C s
Vector 283 Occ=0.000000D+00 E= 3.677053D+00
MO Center= -1.5D-01, 6.4D-01, -5.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.007535 8 C s 68 -5.526471 3 C s
184 -5.346293 7 C s 340 -4.191146 15 H s
330 4.042694 14 H s 39 -3.921396 2 O s
155 3.609029 6 C s 217 -3.621421 8 C s
70 3.132578 3 C py 10 2.989534 1 C s
Vector 284 Occ=0.000000D+00 E= 3.701441D+00
MO Center= -5.6D-01, 5.6D-01, -2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.064628 2 O s 72 3.971544 3 C s
70 -2.753770 3 C py 217 -2.665094 8 C s
184 2.550330 7 C s 242 -2.477160 9 O s
68 2.414055 3 C s 126 2.410071 5 C s
213 -2.420183 8 C s 155 -2.350004 6 C s
Vector 285 Occ=0.000000D+00 E= 3.710029D+00
MO Center= -8.6D-01, 7.8D-01, -4.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.560695 3 C s 213 -6.589698 8 C s
126 5.933355 5 C s 155 -5.861377 6 C s
184 5.661302 7 C s 72 5.584714 3 C s
39 5.222091 2 O s 97 -4.931169 4 C s
70 -3.690073 3 C py 242 -3.645047 9 O s
Vector 286 Occ=0.000000D+00 E= 3.748419D+00
MO Center= -2.1D-01, 2.6D-01, -1.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -7.563264 8 C s 126 6.996872 5 C s
68 5.905724 3 C s 97 -5.687178 4 C s
155 -5.701527 6 C s 70 -5.576513 3 C py
217 -4.544801 8 C s 184 4.416862 7 C s
39 3.950058 2 O s 215 -3.696668 8 C py
Vector 287 Occ=0.000000D+00 E= 3.765838D+00
MO Center= 3.6D-01, 2.9D-02, 3.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.933384 8 C s 274 -1.927714 10 S s
161 -1.720394 6 C py 160 1.518433 6 C px
184 -1.494856 7 C s 217 1.435638 8 C s
267 -1.414234 10 S s 68 -1.296627 3 C s
155 1.213380 6 C s 159 -1.166271 6 C s
Vector 288 Occ=0.000000D+00 E= 3.771271D+00
MO Center= 1.1D+00, -1.6D+00, 1.3D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.693352 8 C s 159 6.285916 6 C s
184 5.121435 7 C s 217 -4.673993 8 C s
68 4.218457 3 C s 97 -4.089392 4 C s
155 -3.622815 6 C s 126 2.920435 5 C s
101 -2.854634 4 C s 132 2.424961 5 C py
Vector 289 Occ=0.000000D+00 E= 3.789521D+00
MO Center= 7.8D-01, -1.3D+00, 9.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.131353 10 S s 68 4.339917 3 C s
266 3.349430 10 S s 213 -3.196108 8 C s
184 3.026507 7 C s 160 -2.609383 6 C px
159 -2.468169 6 C s 214 -1.970794 8 C px
161 1.924875 6 C py 97 -1.884823 4 C s
Vector 290 Occ=0.000000D+00 E= 3.807884D+00
MO Center= 7.8D-01, -8.7D-01, 7.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -3.517836 8 C s 184 3.269438 7 C s
155 -2.805687 6 C s 217 -2.629026 8 C s
14 2.367882 1 C s 122 -2.371399 5 C s
143 -2.238106 5 C dyy 98 2.226307 4 C px
156 2.158277 6 C px 112 -2.044824 4 C dxy
Vector 291 Occ=0.000000D+00 E= 3.830879D+00
MO Center= -2.2D+00, 1.4D+00, -1.2D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.514036 3 C s 215 -2.224789 8 C py
70 -2.057620 3 C py 10 -1.867876 1 C s
185 1.322601 7 C px 213 -1.312461 8 C s
39 1.289067 2 O s 199 1.203011 7 C dxy
14 -1.124987 1 C s 159 1.093170 6 C s
Vector 292 Occ=0.000000D+00 E= 3.836752D+00
MO Center= -7.9D-01, 9.1D-01, -3.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.475463 3 C s 213 -7.011323 8 C s
155 -4.808789 6 C s 97 -4.730991 4 C s
70 -4.647595 3 C py 184 4.654360 7 C s
126 4.050491 5 C s 215 -3.974164 8 C py
214 -3.382954 8 C px 242 -3.128563 9 O s
Vector 293 Occ=0.000000D+00 E= 3.845752D+00
MO Center= -7.2D-01, 4.7D-02, -2.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.311270 7 C s 126 4.778161 5 C s
155 -4.749895 6 C s 213 -4.375670 8 C s
97 -4.226472 4 C s 72 -3.175442 3 C s
214 -2.983295 8 C px 68 2.917255 3 C s
157 -2.636908 6 C py 10 2.488426 1 C s
Vector 294 Occ=0.000000D+00 E= 3.889875D+00
MO Center= 5.0D-01, -9.2D-01, 7.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.515839 5 C s 155 -4.632161 6 C s
97 -3.785660 4 C s 242 2.585167 9 O s
127 -2.374348 5 C px 68 2.344578 3 C s
266 2.240289 10 S s 170 2.189880 6 C dxy
213 -1.843017 8 C s 267 1.838427 10 S s
Vector 295 Occ=0.000000D+00 E= 3.950677D+00
MO Center= -2.2D+00, 1.3D+00, -1.1D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.343098 3 C s 217 -2.653396 8 C s
68 -2.353101 3 C s 188 -1.790865 7 C s
155 1.524653 6 C s 184 -1.492611 7 C s
213 1.335668 8 C s 141 -1.262273 5 C dxy
101 1.237108 4 C s 112 1.216692 4 C dxy
Vector 296 Occ=0.000000D+00 E= 3.952572D+00
MO Center= -7.9D-01, 9.1D-01, -5.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.220999 3 C s 155 6.835941 6 C s
68 -6.132505 3 C s 213 6.057588 8 C s
184 -5.144312 7 C s 126 -4.513135 5 C s
97 4.074881 4 C s 217 -4.064549 8 C s
101 3.195911 4 C s 141 -3.143999 5 C dxy
Vector 297 Occ=0.000000D+00 E= 3.969588D+00
MO Center= -1.1D-02, 3.9D-01, 7.5D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.405720 3 C s 213 -12.258162 8 C s
155 -11.826769 6 C s 184 10.427800 7 C s
126 8.992858 5 C s 97 -8.236623 4 C s
70 -5.153119 3 C py 215 -4.328636 8 C py
83 -4.015398 3 C dxy 99 3.876010 4 C py
Vector 298 Occ=0.000000D+00 E= 3.982409D+00
MO Center= 8.6D-01, 1.4D+00, 6.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -1.374702 6 C s 68 1.269841 3 C s
184 1.201319 7 C s 217 1.064765 8 C s
160 1.037540 6 C px 97 -0.923778 4 C s
213 -0.912840 8 C s 274 -0.867639 10 S s
126 0.851242 5 C s 72 -0.788296 3 C s
Vector 299 Occ=0.000000D+00 E= 4.011366D+00
MO Center= 2.3D-01, -1.4D+00, 6.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.320520 3 C s 213 -4.119962 8 C s
155 -3.966927 6 C s 184 3.267311 7 C s
126 3.021586 5 C s 97 -2.462225 4 C s
70 -1.820538 3 C py 214 -1.442752 8 C px
99 1.380269 4 C py 186 1.383830 7 C py
Vector 300 Occ=0.000000D+00 E= 4.029155D+00
MO Center= 1.2D+00, 1.1D+00, 8.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.567931 3 C s 184 1.461388 7 C s
155 -1.417970 6 C s 97 -1.270069 4 C s
160 0.936956 6 C px 213 -0.850156 8 C s
126 0.842259 5 C s 217 0.764091 8 C s
274 -0.763511 10 S s 345 0.681177 15 H pz
Vector 301 Occ=0.000000D+00 E= 4.045568D+00
MO Center= -6.9D-01, 9.3D-01, -3.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.320037 3 C s 97 -3.354408 4 C s
155 -3.193042 6 C s 72 2.489732 3 C s
184 2.472365 7 C s 64 -2.434598 3 C s
180 -2.183691 7 C s 330 -2.103917 14 H s
151 2.044973 6 C s 126 2.028478 5 C s
Vector 302 Occ=0.000000D+00 E= 4.072240D+00
MO Center= -3.1D-01, 5.0D-01, -1.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.726910 4 C s 184 -8.419169 7 C s
155 6.233467 6 C s 126 -5.595493 5 C s
68 -4.721309 3 C s 213 4.677736 8 C s
114 -4.269989 4 C dyy 330 4.188650 14 H s
340 -3.304289 15 H s 93 -3.186323 4 C s
Vector 303 Occ=0.000000D+00 E= 4.107749D+00
MO Center= -1.7D+00, 1.1D+00, -9.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.320619 6 C s 184 3.019147 7 C s
155 -2.976879 6 C s 126 2.804774 5 C s
201 -2.002503 7 C dyy 180 -1.980628 7 C s
350 1.948321 16 H s 217 -1.844314 8 C s
74 -1.585412 3 C py 213 -1.569708 8 C s
Vector 304 Occ=0.000000D+00 E= 4.113033D+00
MO Center= -1.0D+00, 9.2D-01, -6.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.570581 5 C s 97 -6.911433 4 C s
155 -6.044398 6 C s 184 4.656653 7 C s
213 -3.672630 8 C s 68 3.452303 3 C s
159 3.385088 6 C s 122 -2.754724 5 C s
217 -2.395468 8 C s 99 2.203806 4 C py
Vector 305 Occ=0.000000D+00 E= 4.128906D+00
MO Center= -4.8D-01, 5.1D-01, -2.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.434892 5 C s 97 -5.216479 4 C s
155 -3.803811 6 C s 340 3.752310 15 H s
122 -3.676339 5 C s 68 3.366293 3 C s
350 -3.323582 16 H s 201 2.891065 7 C dyy
140 -2.803139 5 C dxx 213 -2.464663 8 C s
Vector 306 Occ=0.000000D+00 E= 4.146150D+00
MO Center= -1.8D-01, 3.3D-01, 1.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.206010 6 C s 217 -5.099016 8 C s
184 3.921289 7 C s 155 -3.756795 6 C s
72 3.261603 3 C s 242 -3.231228 9 O s
39 2.788186 2 O s 74 -2.644858 3 C py
84 -2.330520 3 C dxz 188 -2.322598 7 C s
Vector 307 Occ=0.000000D+00 E= 4.161428D+00
MO Center= -1.8D+00, 1.0D+00, -1.0D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -4.835285 8 C s 159 4.610898 6 C s
97 -3.922296 4 C s 126 3.403090 5 C s
72 3.283336 3 C s 188 -2.472464 7 C s
39 2.269625 2 O s 155 -2.141364 6 C s
330 -2.117306 14 H s 74 -2.073645 3 C py
Vector 308 Occ=0.000000D+00 E= 4.183859D+00
MO Center= 1.1D+00, -1.7D-01, 9.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -3.833974 7 C s 97 3.811238 4 C s
68 -3.237837 3 C s 266 -2.947472 10 S s
267 -2.737513 10 S s 128 -2.537122 5 C py
213 2.529320 8 C s 161 -2.302997 6 C py
157 -2.239164 6 C py 340 2.222040 15 H s
Vector 309 Occ=0.000000D+00 E= 4.213662D+00
MO Center= 6.0D-01, -3.2D-01, 5.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.756929 6 C s 126 7.565794 5 C s
184 6.811182 7 C s 97 -6.545868 4 C s
213 -5.929714 8 C s 68 4.887209 3 C s
93 4.799271 4 C s 180 -4.706957 7 C s
122 -4.542163 5 C s 151 4.329130 6 C s
Vector 310 Occ=0.000000D+00 E= 4.246430D+00
MO Center= -2.5D-01, -1.7D-01, -1.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.896847 6 C s 217 4.148233 8 C s
159 -3.805618 6 C s 39 3.399861 2 O s
213 -2.789068 8 C s 184 -2.708709 7 C s
185 -2.566571 7 C px 340 -2.567803 15 H s
70 -2.541539 3 C py 72 -2.383406 3 C s
Vector 311 Occ=0.000000D+00 E= 4.286790D+00
MO Center= -1.7D+00, 1.1D+00, -9.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.343088 1 C s 155 3.817989 6 C s
39 -3.400386 2 O s 43 -3.127581 2 O s
72 3.135940 3 C s 14 2.753426 1 C s
126 -2.203672 5 C s 70 2.103519 3 C py
215 2.099823 8 C py 101 1.865571 4 C s
Vector 312 Occ=0.000000D+00 E= 4.320489D+00
MO Center= -2.7D-02, 1.8D-01, 8.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.421307 3 C s 217 -6.197146 8 C s
97 5.937443 4 C s 68 -5.475296 3 C s
155 -3.333343 6 C s 188 -3.340326 7 C s
10 3.074563 1 C s 93 -3.062584 4 C s
160 -3.054567 6 C px 340 -2.916702 15 H s
Vector 313 Occ=0.000000D+00 E= 4.346841D+00
MO Center= 9.2D-01, 1.1D+00, 6.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -5.832611 5 C py 98 5.694533 4 C px
70 4.925761 3 C py 184 -4.937567 7 C s
100 3.640218 4 C pz 157 -3.559895 6 C py
156 -3.387155 6 C px 213 3.089175 8 C s
72 -3.061647 3 C s 99 -3.000822 4 C py
Vector 314 Occ=0.000000D+00 E= 4.397733D+00
MO Center= -6.6D-02, -4.0D-01, -5.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.334504 8 C s 340 -5.221331 15 H s
142 4.602772 5 C dxz 159 -4.238860 6 C s
114 -4.136205 4 C dyy 330 4.132269 14 H s
72 4.050193 3 C s 141 3.385355 5 C dxy
101 3.223524 4 C s 185 3.181117 7 C px
Vector 315 Occ=0.000000D+00 E= 4.434633D+00
MO Center= 3.1D-01, -5.9D-03, 2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 -4.138854 14 H s 72 3.969971 3 C s
155 -3.962575 6 C s 114 3.555895 4 C dyy
170 3.252706 6 C dxy 215 -3.240369 8 C py
185 3.051598 7 C px 69 -2.959221 3 C px
83 2.803340 3 C dxy 340 2.727153 15 H s
Vector 316 Occ=0.000000D+00 E= 4.500767D+00
MO Center= -1.2D+00, 9.6D-01, -6.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.585979 8 C s 83 4.237948 3 C dxy
230 -3.467084 8 C dyy 70 3.400262 3 C py
228 3.287126 8 C dxy 10 3.252067 1 C s
170 -2.876091 6 C dxy 198 2.823306 7 C dxx
200 2.777483 7 C dxz 209 -2.768651 8 C s
Vector 317 Occ=0.000000D+00 E= 4.579271D+00
MO Center= -9.3D-01, 1.2D+00, -5.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.243813 3 C s 83 -4.429721 3 C dxy
230 4.366964 8 C dyy 93 4.151550 4 C s
98 4.022287 4 C px 97 -3.876361 4 C s
122 -3.806374 5 C s 10 3.748352 1 C s
128 -3.671456 5 C py 209 3.571429 8 C s
Vector 318 Occ=0.000000D+00 E= 4.727267D+00
MO Center= 4.1D-01, 5.5D-01, 2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.206889 3 C s 217 -5.833884 8 C s
97 4.778607 4 C s 159 3.459044 6 C s
188 -3.282819 7 C s 184 -3.191724 7 C s
350 3.002291 16 H s 83 2.686456 3 C dxy
330 -2.436334 14 H s 160 -2.383810 6 C px
Vector 319 Occ=0.000000D+00 E= 4.776410D+00
MO Center= 3.0D-01, 5.7D-02, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 4.567160 15 H s 68 3.651639 3 C s
142 -3.485533 5 C dxz 141 -3.066455 5 C dxy
330 -2.755513 14 H s 114 2.470732 4 C dyy
126 -2.339358 5 C s 43 -2.267529 2 O s
155 -2.175533 6 C s 140 -2.100223 5 C dxx
Vector 320 Occ=0.000000D+00 E= 4.981214D+00
MO Center= 4.1D-01, -4.1D-02, 2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.819383 6 C s 217 -3.530418 8 C s
74 -2.625786 3 C py 103 2.361219 4 C py
161 2.371062 6 C py 68 2.242716 3 C s
201 2.251300 7 C dyy 274 2.241053 10 S s
170 2.091471 6 C dxy 190 -2.049894 7 C py
Vector 321 Occ=0.000000D+00 E= 5.032356D+00
MO Center= -2.5D+00, 1.7D+00, -1.4D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.493950 3 C s 9 -1.125431 1 C pz
22 1.024111 1 C dyz 217 -0.947704 8 C s
310 0.791512 12 H s 325 -0.675393 13 H pz
188 -0.659732 7 C s 320 -0.650097 13 H s
38 0.629055 2 O pz 184 -0.623219 7 C s
Vector 322 Occ=0.000000D+00 E= 5.056129D+00
MO Center= -1.7D+00, 1.8D+00, -1.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.267928 3 C s 38 1.200299 2 O pz
42 -1.018019 2 O pz 34 -0.936296 2 O pz
217 -0.904123 8 C s 213 0.683866 8 C s
188 -0.669576 7 C s 160 -0.663189 6 C px
36 -0.650727 2 O px 274 0.650070 10 S s
Vector 323 Occ=0.000000D+00 E= 5.082960D+00
MO Center= 3.8D-01, -2.9D-01, 2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.247733 3 C s 217 -2.956125 8 C s
188 -2.004786 7 C s 219 -1.543978 8 C py
101 1.474031 4 C s 182 -1.428266 7 C py
131 1.362756 5 C px 112 1.248805 4 C dxy
94 -1.223555 4 C px 211 -1.226868 8 C py
Vector 324 Occ=0.000000D+00 E= 5.096276D+00
MO Center= -2.4D+00, 2.1D+00, -1.4D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.630215 3 C py 39 -1.586621 2 O s
8 -1.479755 1 C py 213 1.394214 8 C s
68 -1.135617 3 C s 300 1.116219 11 H s
16 1.028609 1 C py 215 1.015247 8 C py
159 0.936333 6 C s 304 -0.898470 11 H py
Vector 325 Occ=0.000000D+00 E= 5.128277D+00
MO Center= -1.9D+00, -4.1D-01, -1.2D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 -1.277353 9 O pz 220 1.265255 8 C pz
237 1.018624 9 O pz 245 0.902284 9 O pz
274 -0.833789 10 S s 239 0.817101 9 O px
73 0.809353 3 C px 75 -0.803869 3 C pz
235 -0.647018 9 O px 218 -0.617139 8 C px
Vector 326 Occ=0.000000D+00 E= 5.158692D+00
MO Center= 5.1D-01, 1.2D+00, 3.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.157742 3 C s 217 -3.720753 8 C s
114 3.391955 4 C dyy 142 -2.624042 5 C dxz
340 2.602557 15 H s 330 -2.555811 14 H s
83 2.471212 3 C dxy 140 -2.346685 5 C dxx
188 -2.288355 7 C s 184 -1.904422 7 C s
Vector 327 Occ=0.000000D+00 E= 5.206937D+00
MO Center= 3.5D-01, 2.5D-02, 2.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.826776 3 C s 217 -3.175565 8 C s
124 2.590255 5 C py 112 1.983040 4 C dxy
188 -1.909232 7 C s 153 1.820460 6 C py
97 -1.795309 4 C s 94 -1.753184 4 C px
181 1.673788 7 C px 101 1.645318 4 C s
Vector 328 Occ=0.000000D+00 E= 5.457341D+00
MO Center= -1.6D+00, -1.4D-01, -1.0D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.344993 3 C py 215 3.573925 8 C py
72 3.416979 3 C s 217 -3.045713 8 C s
10 2.813417 1 C s 159 2.200302 6 C s
43 -2.163115 2 O s 185 -2.062978 7 C px
228 2.015408 8 C dxy 98 1.939273 4 C px
Vector 329 Occ=0.000000D+00 E= 5.563878D+00
MO Center= -1.4D+00, 1.6D+00, -8.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.468061 4 C s 69 -3.201955 3 C px
215 -3.128159 8 C py 126 -3.103731 5 C s
184 -2.567707 7 C s 71 -2.106423 3 C pz
213 2.099943 8 C s 185 2.033965 7 C px
155 2.022970 6 C s 83 1.801392 3 C dxy
Vector 330 Occ=0.000000D+00 E= 5.933506D+00
MO Center= -1.2D+00, 1.7D+00, -7.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.807409 8 C s 97 3.287662 4 C s
70 2.688607 3 C py 83 2.677847 3 C dxy
184 -2.626491 7 C s 68 -2.449217 3 C s
214 2.252430 8 C px 126 -1.878472 5 C s
159 1.810809 6 C s 86 1.706028 3 C dyz
Vector 331 Occ=0.000000D+00 E= 6.311633D+00
MO Center= -1.6D+00, -4.3D-01, -1.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.710712 4 C s 68 4.558004 3 C s
184 4.329534 7 C s 72 -3.878531 3 C s
155 -3.693184 6 C s 217 3.361934 8 C s
126 3.340396 5 C s 213 -3.345648 8 C s
229 -3.026024 8 C dxz 83 -2.990136 3 C dxy
Vector 332 Occ=0.000000D+00 E= 6.871724D+00
MO Center= -1.9D+00, -6.2D-01, -1.2D+00, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 1.572896 9 O dyz 251 -0.927886 9 O dxy
260 -0.829417 9 O dyz 257 0.479792 9 O dxy
159 0.461488 6 C s 231 0.459737 8 C dyz
10 0.441201 1 C s 217 -0.384721 8 C s
252 -0.356450 9 O dxz 14 0.334275 1 C s
Vector 333 Occ=0.000000D+00 E= 6.964968D+00
MO Center= -1.5D+00, 1.7D+00, -9.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.565921 2 O dyz 57 -1.015339 2 O dyz
48 -0.968985 2 O dxy 72 0.734842 3 C s
54 0.610119 2 O dxy 213 -0.608060 8 C s
28 0.555292 1 C dyz 217 -0.477945 8 C s
70 -0.429375 3 C py 255 -0.394270 9 O dzz
Vector 334 Occ=0.000000D+00 E= 7.014596D+00
MO Center= -1.9D+00, -6.2D-01, -1.2D+00, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.909210 1 C s 230 1.730051 8 C dyy
83 -1.709081 3 C dxy 228 -1.316456 8 C dxy
43 -1.103549 2 O s 64 -1.075013 3 C s
86 -1.052354 3 C dyz 97 -1.033593 4 C s
198 -1.038464 7 C dxx 68 1.020703 3 C s
Vector 335 Occ=0.000000D+00 E= 7.043590D+00
MO Center= -1.5D+00, 1.6D+00, -9.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 0.920790 2 O dxz 47 -0.781042 2 O dxx
52 0.767222 2 O dzz 55 -0.637601 2 O dxz
58 -0.557246 2 O dzz 53 0.542456 2 O dxx
86 0.487762 3 C dyz 254 0.425994 9 O dyz
70 -0.407493 3 C py 26 -0.377368 1 C dxz
Vector 336 Occ=0.000000D+00 E= 7.112679D+00
MO Center= -1.8D+00, 1.4D-01, -1.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 -0.754962 9 O dzz 250 0.732071 9 O dxx
252 -0.649927 9 O dxz 261 0.564774 9 O dzz
51 -0.554502 2 O dyz 256 -0.528373 9 O dxx
258 0.471091 9 O dxz 86 0.464929 3 C dyz
49 0.451905 2 O dxz 227 -0.445910 8 C dxx
Vector 337 Occ=0.000000D+00 E= 7.165498D+00
MO Center= -1.4D+00, 2.0D+00, -8.6D-01, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.375714 2 O s 97 -2.515455 4 C s
41 -1.741698 2 O py 93 1.612954 4 C s
84 -1.557979 3 C dxz 82 -1.470820 3 C dxx
64 -1.340200 3 C s 114 1.213752 4 C dyy
126 1.186224 5 C s 69 1.180045 3 C px
Vector 338 Occ=0.000000D+00 E= 7.339389D+00
MO Center= -1.9D+00, -4.4D-01, -1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.204038 3 C s 228 2.138491 8 C dxy
215 -1.452105 8 C py 231 1.422890 8 C dyz
10 -1.083532 1 C s 251 -1.054355 9 O dxy
83 0.998174 3 C dxy 257 0.991939 9 O dxy
244 0.928431 9 O py 69 -0.914975 3 C px
Vector 339 Occ=0.000000D+00 E= 7.449743D+00
MO Center= -1.8D+00, -5.9D-02, -1.2D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.328349 9 O s 184 -4.646082 7 C s
68 -3.805878 3 C s 214 3.513510 8 C px
213 2.634517 8 C s 97 2.494812 4 C s
155 2.491914 6 C s 216 2.281983 8 C pz
227 -2.278212 8 C dxx 243 2.194984 9 O px
Vector 340 Occ=0.000000D+00 E= 7.542651D+00
MO Center= -1.5D+00, 1.7D+00, -9.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.199073 2 O s 242 -3.015319 9 O s
85 -2.358983 3 C dyy 213 -2.326268 8 C s
68 2.208077 3 C s 209 2.145188 8 C s
97 -2.128339 4 C s 184 2.118076 7 C s
230 1.779125 8 C dyy 64 -1.722604 3 C s
Vector 341 Occ=0.000000D+00 E= 7.589895D+00
MO Center= -1.5D+00, 1.8D+00, -9.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -4.591316 8 C s 68 4.415501 3 C s
242 -4.268565 9 O s 70 -3.744949 3 C py
184 3.632886 7 C s 39 3.513772 2 O s
214 -3.045176 8 C px 97 -2.998647 4 C s
64 -2.292700 3 C s 83 2.274106 3 C dxy
Vector 342 Occ=0.000000D+00 E= 8.610712D+00
MO Center= 7.9D-01, -1.9D-02, 5.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.016195 6 C s 122 3.899610 5 C s
93 2.914880 4 C s 180 2.901399 7 C s
155 2.846815 6 C s 126 2.810900 5 C s
68 2.474270 3 C s 184 2.072195 7 C s
163 -1.853136 6 C dxx 168 -1.858995 6 C dzz
Vector 343 Occ=0.000000D+00 E= 8.726050D+00
MO Center= 2.0D-01, 4.1D-01, 1.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.359684 3 C s 93 4.323256 4 C s
180 -3.440028 7 C s 155 -2.929414 6 C s
64 2.906117 3 C s 72 2.741866 3 C s
151 -2.649633 6 C s 97 2.299414 4 C s
108 -1.867669 4 C dyy 110 -1.860084 4 C dzz
Vector 344 Occ=0.000000D+00 E= 8.764028D+00
MO Center= -3.2D-01, -2.2D-02, -2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 4.873878 8 C s 68 3.683525 3 C s
213 3.517369 8 C s 64 2.834912 3 C s
122 -2.764526 5 C s 180 2.381326 7 C s
221 -2.218527 8 C dxx 224 -2.211737 8 C dyy
226 -2.215662 8 C dzz 184 2.076373 7 C s
Vector 345 Occ=0.000000D+00 E= 8.835498D+00
MO Center= -2.5D+00, 1.8D+00, -1.4D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.245118 1 C s 6 5.318939 1 C s
27 -3.208244 1 C dyy 18 -3.141754 1 C dxx
21 -3.122314 1 C dyy 23 -3.132845 1 C dzz
29 -3.086294 1 C dzz 24 -3.025691 1 C dxx
43 -2.033833 2 O s 14 1.949873 1 C s
Vector 346 Occ=0.000000D+00 E= 8.919790D+00
MO Center= 5.2D-02, 2.1D-01, 5.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.824152 8 C s 126 4.892992 5 C s
68 -4.776658 3 C s 122 3.306018 5 C s
209 2.971361 8 C s 10 -2.723815 1 C s
184 -2.425041 7 C s 155 -2.363940 6 C s
64 -2.023417 3 C s 151 -2.020782 6 C s
Vector 347 Occ=0.000000D+00 E= 8.959828D+00
MO Center= 2.4D-01, 9.1D-02, 1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.533846 6 C s 184 5.427600 7 C s
97 5.312780 4 C s 68 -4.543637 3 C s
155 -4.363171 6 C s 217 -3.546069 8 C s
180 3.165596 7 C s 93 2.915683 4 C s
151 -2.623610 6 C s 64 -2.353114 3 C s
Vector 348 Occ=0.000000D+00 E= 9.060164D+00
MO Center= 3.9D-01, 2.3D-01, 2.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.543410 4 C s 126 -7.396885 5 C s
213 6.880212 8 C s 68 -6.803393 3 C s
155 6.754168 6 C s 184 -6.496040 7 C s
159 -2.581296 6 C s 122 -2.359926 5 C s
93 2.178038 4 C s 217 2.008452 8 C s
Vector 349 Occ=0.000000D+00 E= 1.235648D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 5.259221 10 S s 267 4.536868 10 S s
264 -3.194066 10 S s 160 -3.060542 6 C px
274 2.965126 10 S s 161 2.643110 6 C py
287 -2.522196 10 S dxx 290 -2.519861 10 S dyy
292 -2.520346 10 S dzz 217 -2.449551 8 C s
Vector 350 Occ=0.000000D+00 E= 1.736951D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.387881 7 C s 273 -1.281746 10 S pz
270 1.122617 10 S pz 72 1.100972 3 C s
280 0.914522 10 S pz 217 -0.880585 8 C s
157 0.868848 6 C py 156 0.838853 6 C px
185 0.820921 7 C px 128 0.773349 5 C py
Vector 351 Occ=0.000000D+00 E= 1.747516D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.625377 5 C s 274 -1.324647 10 S s
217 1.187008 8 C s 271 1.050553 10 S px
160 1.016761 6 C px 97 -0.969770 4 C s
268 -0.913073 10 S px 272 0.893462 10 S py
72 -0.869727 3 C s 157 -0.863220 6 C py
Vector 352 Occ=0.000000D+00 E= 1.775060D+01
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.578097 7 C s 155 -3.096447 6 C s
126 2.970116 5 C s 159 -2.879181 6 C s
213 -2.440281 8 C s 217 1.931204 8 C s
97 -1.886418 4 C s 156 1.842485 6 C px
186 1.704013 7 C py 157 -1.686900 6 C py
Vector 353 Occ=0.000000D+00 E= 1.783977D+01
MO Center= -1.5D+00, 1.2D+00, -9.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 6.163873 2 O s 39 5.851441 2 O s
238 4.334771 9 O s 242 4.118038 9 O s
50 -2.726926 2 O dyy 47 -2.694951 2 O dxx
52 -2.704356 2 O dzz 53 -2.386185 2 O dxx
58 -2.352646 2 O dzz 56 -2.280651 2 O dyy
Vector 354 Occ=0.000000D+00 E= 1.797138D+01
MO Center= -1.7D+00, 2.4D-01, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.314636 9 O s 238 5.955483 9 O s
39 -5.310083 2 O s 213 4.857913 8 C s
68 -4.477976 3 C s 35 -4.208589 2 O s
184 -3.839923 7 C s 72 -3.095188 3 C s
214 3.061257 8 C px 97 3.007551 4 C s
Vector 355 Occ=0.000000D+00 E= 3.473780D+01
MO Center= 4.1D-01, 9.4D-02, 2.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 3.304393 5 C s 126 3.210876 5 C s
180 3.188025 7 C s 213 3.139639 8 C s
68 3.104655 3 C s 184 2.946966 7 C s
93 2.726947 4 C s 10 2.593691 1 C s
97 2.512770 4 C s 151 2.249196 6 C s
Vector 356 Occ=0.000000D+00 E= 3.537285D+01
MO Center= -2.4D+00, 1.7D+00, -1.4D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.627022 1 C s 6 4.573715 1 C s
2 -4.355422 1 C s 27 -3.340521 1 C dyy
29 -3.228337 1 C dzz 24 -3.178784 1 C dxx
18 -2.665374 1 C dxx 21 -2.671887 1 C dyy
23 -2.673720 1 C dzz 1 2.439661 1 C s
Vector 357 Occ=0.000000D+00 E= 3.580361D+01
MO Center= 5.4D-01, -2.0D-01, 3.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.703743 5 C s 184 -4.620522 7 C s
122 4.025665 5 C s 180 -4.018179 7 C s
118 -3.137967 5 C s 176 3.069901 7 C s
72 2.635357 3 C s 10 -2.583940 1 C s
201 2.398881 7 C dyy 140 -2.331680 5 C dxx
Vector 358 Occ=0.000000D+00 E= 3.585801D+01
MO Center= -2.0D-01, 5.2D-01, -9.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.982863 8 C s 97 -5.088679 4 C s
93 -3.883532 4 C s 209 3.701598 8 C s
184 -3.595684 7 C s 205 -3.266332 8 C s
126 3.186318 5 C s 89 3.073900 4 C s
114 2.592407 4 C dyy 227 -2.561861 8 C dxx
Vector 359 Occ=0.000000D+00 E= 3.610347D+01
MO Center= -1.5D-01, 6.9D-01, -6.8D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.612876 3 C s 159 -5.963141 6 C s
64 4.270786 3 C s 60 -3.876038 3 C s
155 3.699357 6 C s 97 -3.369045 4 C s
85 -3.337786 3 C dyy 217 3.255152 8 C s
74 3.046679 3 C py 82 -3.055340 3 C dxx
Vector 360 Occ=0.000000D+00 E= 3.616957D+01
MO Center= 6.1D-01, -2.5D-01, 3.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.284685 6 C s 151 4.985461 6 C s
217 3.712121 8 C s 147 -3.684954 6 C s
72 -3.635777 3 C s 159 -2.846024 6 C s
172 -2.599357 6 C dyy 209 -2.599646 8 C s
169 -2.532133 6 C dxx 93 -2.511574 4 C s
Vector 361 Occ=0.000000D+00 E= 3.651069D+01
MO Center= 8.2D-02, 1.8D-01, 6.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.150437 8 C s 97 4.408075 4 C s
184 -4.128192 7 C s 68 -4.058496 3 C s
126 -3.588118 5 C s 155 3.260576 6 C s
159 -3.263197 6 C s 93 3.014423 4 C s
209 2.815454 8 C s 180 -2.711042 7 C s
Vector 362 Occ=0.000000D+00 E= 6.758888D+01
MO Center= -1.8D+00, 1.5D-01, -1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.663024 9 O s 238 4.265207 9 O s
234 -3.660911 9 O s 39 3.547861 2 O s
35 2.897823 2 O s 31 -2.392140 2 O s
213 2.305307 8 C s 233 2.277787 9 O s
261 -2.237975 9 O dzz 256 -2.226092 9 O dxx
Vector 363 Occ=0.000000D+00 E= 6.836852D+01
MO Center= -1.5D+00, 1.3D+00, -9.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.366830 2 O s 242 -5.522342 9 O s
213 -5.143364 8 C s 68 4.944045 3 C s
35 4.298293 2 O s 184 4.070397 7 C s
31 -3.715886 2 O s 70 -3.502558 3 C py
72 3.360883 3 C s 97 -3.242349 4 C s
Vector 364 Occ=0.000000D+00 E= 1.946265D+02
MO Center= 2.3D+00, -2.0D+00, 1.3D+00, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 1.950478 10 S s 264 -1.742750 10 S s
262 -1.553833 10 S s 266 1.199219 10 S s
267 1.059212 10 S s 265 0.835853 10 S s
160 -0.742005 6 C px 274 0.728712 10 S s
161 0.640973 6 C py 287 -0.609246 10 S dxx
center of mass
--------------
x = 0.05370962 y = -0.04993561 z = 0.01204358
moments of inertia (a.u.)
------------------
1849.870491975491 898.747858482696 -929.392833564617
898.747858482696 2130.728858177579 508.863885509651
-929.392833564617 508.863885509651 2847.266450856215
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -41.000000 -41.000000 81.000000
1 1 0 0 1.044127 0.550124 0.550124 -0.056122
1 0 1 0 0.822932 0.466289 0.466289 -0.109647
1 0 0 1 1.214432 0.727129 0.727129 -0.239827
2 2 0 0 -63.677310 -453.090864 -453.090864 842.504419
2 1 1 0 -0.792936 239.725710 239.725710 -480.244355
2 1 0 1 -5.607598 -253.725096 -253.725096 501.842594
2 0 2 0 -55.131856 -377.627065 -377.627065 700.122275
2 0 1 1 -3.282764 136.330097 136.330097 -275.942957
2 0 0 2 -56.228867 -184.143484 -184.143484 312.058101
Task times cpu: 332.2s wall: 333.0s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-181019.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 41 is plotted
max element 0.28802521507602036
Task times cpu: 2.1s wall: 2.1s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-181019.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 42 is plotted
max element 0.14770478002214935
Task times cpu: 2.1s wall: 2.1s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 1.46e+04 1.46e+04 1.07e+07 1.64e+05 7.82e+05 0 0 1.67e+05
number of processes/call 1.26e+00 5.38e+00 1.08e+00 0.00e+00 0.00e+00
bytes total: 5.23e+10 2.71e+09 5.94e+09 0.00e+00 0.00e+00 1.34e+06
bytes remote: 4.50e+10 2.21e+09 2.67e+09 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 4165008 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 57
current total bytes 0 0
maximum total bytes 144808 44483064
maximum total K-bytes 145 44484
maximum total M-bytes 1 45
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall,
J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt,
P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall,
D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson,
J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
Total times cpu: 24328.6s wall: 24385.9s
# MYMACHINENAME: Eric Bylaska - arrow2.emsl.pnl.gov :MYMACHINENAME
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.