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=80659
bylaska@archive.emsl.pnl.gov:chemdb2/84/85/nwchemarrows-2025-2-10-20-2-187440.out-24011-2025-2-10-20:41:16
argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-we17661.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS0
scratch_dir /home/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 118875 ########################
#
# NWChemJobId: 6059d32843ab41e3f8fb296d
#
# NWChem Input Generation (tnt_submit5) - The current time is Tue Mar 23 04:38:10 2021
# - adding tag resubmitjob:1 osmiles:O[CH]1=CC(=C[C]=C1)S:osmiles to input deck.
#
# - pubchem_synonyms = ['thiophenol water']
#
# - queue_number = 118875
# - mformula = C6H6O1S1
# - name = /srv/arrows/Projects/Work/chemdb99-846103.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-2}
# - smiles = Sc1c[c]ccc1.[OH]
# - csmiles = Sc1c[c]ccc1.[OH]
# - InChI = InChI=1S/C6H5S.HO/c7-6-4-2-1-3-5-6;/h1-2,4-5,7H;1H
# - InChIKey = JNFBKBNIXFAWRS-UHFFFAOYSA-N
# - pubchem_cid = 129690921
# - pubchem_smiles = C1=CC=C(C=C1)S.O
# - pubchem_iupac = benzenethiol;hydrate
# - pubchem_synonym0 = thiophenol water
# - 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 = -2
# - 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
# __/ \__ __
# __/ __ \__ _/
# _/ _/ \__ _/
# __/ __/ \__ _/
# ./ _/ \__/
# | _/ |
# | |
# | | |
# | | |
# | | |
# | | |
# | | |
# | | |
# | | |
# | __ | |
# |_ \_ _
# _/ \_ \__ _/ \_
# __/ \_ \_ __/ \_
# _/ \__ \_ _/ \_
# __/ \_ __/ \__
# \_ _/
# H \__/ H
# |
# |
# |
# |
# |
# |
# |
#
#
#
# S
#
# _
# _/
# __/
#
# H
#
#
#
#
#
# H ________________________ O.
#
#
#
#
#
title "swnc: ovcb theory=dft xc=b3lyp formula=C6H6O1S1 charge=-2 mult=1"
#machinejob:Shirky
#vtag= resubmitjob:1 osmiles:O[CH]1=CC(=C[C]=C1)S:osmiles
echo
start dft-b3lyp-118875
memory 1900 mb
charge -2
geometry units angstroms print xyz noautosym noautoz
O -15.40450541 -0.41482757 1.82457886
C 0.58329837 -0.79702981 -0.34353220
H -0.49560788 -0.87405669 -0.27291463
C 1.19359221 0.45041885 -0.40411677
C 2.58286596 0.49481141 -0.50207466
C 3.32962985 -0.68364769 -0.55057954
C 2.76358418 -1.97432766 -0.49850367
C 1.35652623 -1.95597250 -0.39148569
S 3.40428701 2.11908143 -0.60671473
H -14.45573688 -0.44274709 1.67114256
H 0.61301053 1.36055929 -0.36909815
H 4.40582203 -0.56776029 -0.64661830
H 0.81186962 -2.89896637 -0.35456467
H 3.52781691 2.36334347 0.71023552
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 1.576000 1.635000 1.172000 1.635000 1.635000 1.635000 1.635000 1.635000 2.023000 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-118875.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
34
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-118875.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
35
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 118875 ########################
================================================================================
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 = we17661
program = /home/bylaska/bin/nwchem
date = Sat Mar 27 13:03:04 2021
compiled = Sat_Dec_01_20:10:48_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/RUNARROWS0/nwchemarrows-we17661.nw
prefix = dft-b3lyp-118875.
data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-118875.db
status = startup
nproc = 8
time left = -1s
Memory information
------------------
heap = 62259194 doubles = 475.0 Mbytes
stack = 62259199 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/RUNARROWS0
0 scratch = /home/bylaska/Projects/Work/RUNARROWS0
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O1S1 charge=-2 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 O 8.0000 -15.35142517 -0.45623015 1.98388761
2 C 6.0000 0.63637861 -0.83843239 -0.18422345
3 H 1.0000 -0.44252764 -0.91545927 -0.11360588
4 C 6.0000 1.24667245 0.40901627 -0.24480802
5 C 6.0000 2.63594620 0.45340883 -0.34276591
6 C 6.0000 3.38271009 -0.72505027 -0.39127079
7 C 6.0000 2.81666442 -2.01573024 -0.33919492
8 C 6.0000 1.40960647 -1.99737508 -0.23217694
9 S 16.0000 3.45736725 2.07767885 -0.44740598
10 H 1.0000 -14.40265664 -0.48414967 1.83045131
11 H 1.0000 0.66609077 1.31915671 -0.20978940
12 H 1.0000 4.45890227 -0.60916287 -0.48730955
13 H 1.0000 0.86494986 -2.94036895 -0.19525592
14 H 1.0000 3.58089715 2.32194089 0.86954427
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
S 31.972070
Effective nuclear repulsion energy (a.u.) 325.5963233722
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 0.0000000000
XYZ format geometry
-------------------
14
geometry
O -15.35142517 -0.45623015 1.98388761
C 0.63637861 -0.83843239 -0.18422345
H -0.44252764 -0.91545927 -0.11360588
C 1.24667245 0.40901627 -0.24480802
C 2.63594620 0.45340883 -0.34276591
C 3.38271009 -0.72505027 -0.39127079
C 2.81666442 -2.01573024 -0.33919492
C 1.40960647 -1.99737508 -0.23217694
S 3.45736725 2.07767885 -0.44740598
H -14.40265664 -0.48414967 1.83045131
H 0.66609077 1.31915671 -0.20978940
H 4.45890227 -0.60916287 -0.48730955
H 0.86494986 -2.94036895 -0.19525592
H 3.58089715 2.32194089 0.86954427
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
3 H | 2 C | 2.04838 | 1.08396
4 C | 2 C | 2.62683 | 1.39006
5 C | 4 C | 2.63320 | 1.39343
6 C | 5 C | 2.63803 | 1.39599
7 C | 6 C | 2.66510 | 1.41031
8 C | 2 C | 2.63434 | 1.39403
8 C | 7 C | 2.66686 | 1.41124
9 S | 5 C | 3.44528 | 1.82317
10 H | 1 O | 1.81697 | 0.96150
11 H | 4 C | 2.04113 | 1.08012
12 H | 6 C | 2.05350 | 1.08667
13 H | 8 C | 2.05907 | 1.08961
14 H | 9 S | 2.54186 | 1.34510
------------------------------------------------------------------------------
number of included internuclear distances: 13
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
3 H | 2 C | 4 C | 120.24
3 H | 2 C | 8 C | 119.69
4 C | 2 C | 8 C | 120.07
2 C | 4 C | 5 C | 117.99
2 C | 4 C | 11 H | 121.25
5 C | 4 C | 11 H | 120.75
4 C | 5 C | 6 C | 120.59
4 C | 5 C | 9 S | 118.79
6 C | 5 C | 9 S | 120.60
5 C | 6 C | 7 C | 123.82
5 C | 6 C | 12 H | 116.28
7 C | 6 C | 12 H | 119.89
6 C | 7 C | 8 C | 113.02
2 C | 8 C | 7 C | 124.50
2 C | 8 C | 13 H | 116.17
7 C | 8 C | 13 H | 119.32
5 C | 9 S | 14 H | 98.45
------------------------------------------------------------------------------
number of included internuclear angles: 17
==============================================================================
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=C6H6O1S1 charge=-2 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 O 8.0000 -15.35142517 -0.45623015 1.98388761
2 C 6.0000 0.63637861 -0.83843239 -0.18422345
3 H 1.0000 -0.44252764 -0.91545927 -0.11360588
4 C 6.0000 1.24667245 0.40901627 -0.24480802
5 C 6.0000 2.63594620 0.45340883 -0.34276591
6 C 6.0000 3.38271009 -0.72505027 -0.39127079
7 C 6.0000 2.81666442 -2.01573024 -0.33919492
8 C 6.0000 1.40960647 -1.99737508 -0.23217694
9 S 16.0000 3.45736725 2.07767885 -0.44740598
10 H 1.0000 -14.40265664 -0.48414967 1.83045131
11 H 1.0000 0.66609077 1.31915671 -0.20978940
12 H 1.0000 4.45890227 -0.60916287 -0.48730955
13 H 1.0000 0.86494986 -2.94036895 -0.19525592
14 H 1.0000 3.58089715 2.32194089 0.86954427
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
S 31.972070
Effective nuclear repulsion energy (a.u.) 325.5963233722
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O1S1 charge=-2 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 : 14
No. of electrons : 68
Alpha electrons : 34
Beta electrons : 34
Charge : -2
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: 300
number of shells: 128
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 8.0 434
C 0.70 49 16.0 434
H 0.35 45 17.0 434
S 1.00 88 17.0 590
Grid pruning is: on
Number of quadrature shells: 701
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.40569E-06
Largest S eigenvalue : 4.81360E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
1.41D-06 4.81D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -701.27164990
Renormalizing density from 66.00 to 68
Non-variational initial energy
------------------------------
Total energy = -718.678725
1-e energy = -1653.515099
2-e energy = 609.240051
HOMO = 0.153140
LUMO = 0.193741
Time after variat. SCF: 19.4
Time prior to 1st pass: 19.4
Grid integrated density: 67.998796524766
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251002
Stack Space remaining (MW): 62.26 62257284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -703.7753608783 -1.03D+03 9.57D-02 9.18D+00 43.4
d= 0,ls=0.0,diis 2 -673.2582496217 3.05D+01 5.28D-02 4.56D+01 67.5
d= 0,ls=0.5,diis 3 -697.9160804036 -2.47D+01 1.13D-02 3.28D+01 91.5
d= 0,ls=0.5,diis 4 -698.5618055701 -6.46D-01 2.34D-02 2.63D+01 115.5
d= 0,ls=0.5,diis 5 -699.3845520650 -8.23D-01 3.23D-02 2.01D+01 139.5
d= 0,ls=0.5,diis 6 -703.8259055753 -4.44D+00 7.18D-03 8.46D+00 163.5
d= 0,ls=0.5,diis 7 -704.0489149958 -2.23D-01 1.26D-02 6.39D+00 187.5
d= 0,ls=0.5,diis 8 -704.3342577174 -2.85D-01 1.80D-02 3.83D+00 211.5
d= 0,ls=0.5,diis 9 -705.3851002838 -1.05D+00 2.55D-03 2.35D+00 235.5
d= 0,ls=0.5,diis 10 -705.5389196359 -1.54D-01 2.01D-03 9.77D-01 259.5
d= 0,ls=0.5,diis 11 -705.6201040694 -8.12D-02 1.70D-03 4.38D-01 283.6
Resetting Diis
d= 0,ls=0.5,diis 12 -705.6517962641 -3.17D-02 1.67D-03 2.57D-01 307.6
d= 0,ls=0.5,diis 13 -705.6717330615 -1.99D-02 5.50D-03 1.49D-01 331.7
d= 0,ls=0.5,diis 14 -705.6956173945 -2.39D-02 2.48D-03 4.71D-02 355.8
d= 0,ls=0.5,diis 15 -705.7003923675 -4.77D-03 2.15D-03 1.13D-02 379.9
d= 0,ls=0.5,diis 16 -705.7018412532 -1.45D-03 2.01D-03 2.72D-03 404.0
d= 0,ls=0.5,diis 17 -705.7022680325 -4.27D-04 1.69D-03 5.14D-04 428.2
d= 0,ls=0.5,diis 18 -705.7023871601 -1.19D-04 1.35D-03 1.02D-04 452.3
d= 0,ls=0.5,diis 19 -705.7024283234 -4.12D-05 1.07D-03 3.74D-05 476.5
d= 0,ls=0.5,diis 20 -705.7024490215 -2.07D-05 8.50D-04 1.79D-05 500.6
d= 0,ls=0.5,diis 21 -705.7024608821 -1.19D-05 6.65D-04 1.17D-05 524.7
d= 0,ls=0.5,diis 22 -705.7024682564 -7.37D-06 5.14D-04 8.40D-06 548.8
d= 0,ls=0.5,diis 23 -705.7024730688 -4.81D-06 4.02D-04 6.04D-06 572.9
d= 0,ls=0.5,diis 24 -705.7024763844 -3.32D-06 3.08D-04 3.95D-06 597.1
d= 0,ls=0.5,diis 25 -705.7024785826 -2.20D-06 2.36D-04 2.68D-06 621.2
d= 0,ls=0.5,diis 26 -705.7024800151 -1.43D-06 1.85D-04 2.10D-06 645.3
d= 0,ls=0.5,diis 27 -705.7024810069 -9.92D-07 1.46D-04 1.60D-06 669.7
d= 0,ls=0.5,diis 28 -705.7024817087 -7.02D-07 1.16D-04 1.10D-06 694.3
d= 0,ls=0.5,diis 29 -705.7024821977 -4.89D-07 9.20D-05 7.43D-07 718.9
d= 0,ls=0.5,diis 30 -705.7024825330 -3.35D-07 7.27D-05 5.05D-07 743.5
d= 0,ls=0.5,diis 31 -705.7024827604 -2.27D-07 5.84D-05 3.59D-07 768.1
d= 0,ls=0.5,diis 32 -705.7024829189 -1.58D-07 4.78D-05 2.55D-07 792.7
d= 0,ls=0.5,diis 33 -705.7024830313 -1.12D-07 3.95D-05 1.77D-07 817.2
d= 0,ls=0.5,diis 34 -705.7024831111 -7.98D-08 3.25D-05 1.22D-07 841.8
d= 0,ls=0.5,diis 35 -705.7024831671 -5.60D-08 2.69D-05 8.62D-08 866.4
d= 0,ls=0.5,diis 36 -705.7024832065 -3.94D-08 2.25D-05 6.07D-08 891.0
d= 0,ls=0.5,diis 37 -705.7024832345 -2.80D-08 1.88D-05 4.28D-08 915.6
d= 0,ls=0.5,diis 38 -705.7024832543 -1.98D-08 1.58D-05 3.03D-08 940.0
d= 0,ls=0.5,diis 39 -705.7024832684 -1.42D-08 1.32D-05 2.17D-08 964.4
d= 0,ls=0.5,diis 40 -705.7024832785 -1.00D-08 1.11D-05 1.56D-08 988.8
d= 0,ls=0.5,diis 41 -705.7024832856 -7.12D-09 9.34D-06 1.12D-08 1013.3
Total DFT energy = -705.702483290695
One electron energy = -1627.156409716002
Coulomb energy = 665.316963456536
Exchange-Corr. energy = -69.459360403407
Nuclear repulsion energy = 325.596323372178
Numeric. integr. density = 68.000007369649
Total iterative time = 1016.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-8.868029D+01
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.654154 9 S s 214 0.410929 9 S s
Vector 2 Occ=2.000000D+00 E=-1.873590D+01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552631 1 O s 2 0.463934 1 O s
Vector 3 Occ=2.000000D+00 E=-1.001615D+01
MO Center= 2.6D+00, 4.5D-01, -3.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.565213 5 C s 99 0.452721 5 C s
107 0.063299 5 C s 111 -0.038347 5 C s
103 0.033801 5 C s
Vector 4 Occ=2.000000D+00 E=-9.987633D+00
MO Center= 1.2D+00, 4.0D-01, -2.4D-01, r^2= 3.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.563696 4 C s 70 0.451666 4 C s
78 0.053265 4 C s 169 -0.044023 7 C s
30 0.040009 2 C s 74 0.035798 4 C s
31 0.032143 2 C s
Vector 5 Occ=2.000000D+00 E=-9.983485D+00
MO Center= 6.4D-01, -8.3D-01, -1.8D-01, r^2= 3.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.563655 2 C s 31 0.451667 2 C s
39 0.060192 2 C s 69 -0.040130 4 C s
43 -0.039420 2 C s 35 0.034531 2 C s
70 -0.032073 4 C s
Vector 6 Occ=2.000000D+00 E=-9.968712D+00
MO Center= 3.4D+00, -7.2D-01, -3.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565152 6 C s 128 0.452892 6 C s
136 0.063310 6 C s 43 -0.032492 2 C s
132 0.032132 6 C s 140 -0.026595 6 C s
Vector 7 Occ=2.000000D+00 E=-9.965796D+00
MO Center= 1.4D+00, -2.0D+00, -2.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565092 8 C s 186 0.452849 8 C s
194 0.065034 8 C s 198 -0.043450 8 C s
111 -0.034799 5 C s 190 0.032195 8 C s
Vector 8 Occ=2.000000D+00 E=-9.920084D+00
MO Center= 2.8D+00, -2.0D+00, -3.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.565171 7 C s 157 0.453283 7 C s
169 -0.058443 7 C s 165 0.043141 7 C s
161 0.037887 7 C s
Vector 9 Occ=2.000000D+00 E=-7.766396D+00
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.589711 9 S s 216 0.521148 9 S s
215 -0.320505 9 S s 214 -0.119587 9 S s
218 0.027948 9 S s
Vector 10 Occ=2.000000D+00 E=-5.729988D+00
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.513809 9 S pz 224 0.433933 9 S py
222 0.274461 9 S pz 221 0.231870 9 S py
223 0.218332 9 S px 220 0.116663 9 S px
232 0.044255 9 S pz 231 0.038135 9 S py
Vector 11 Occ=2.000000D+00 E=-5.726485D+00
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -0.485915 9 S pz 224 0.459716 9 S py
222 -0.259674 9 S pz 221 0.245755 9 S py
223 0.229228 9 S px 220 0.122543 9 S px
232 -0.041522 9 S pz 231 0.040129 9 S py
Vector 12 Occ=2.000000D+00 E=-5.720579D+00
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.632514 9 S px 220 0.338236 9 S px
224 -0.316740 9 S py 221 -0.169376 9 S py
230 0.053024 9 S px 231 -0.026570 9 S py
Vector 13 Occ=2.000000D+00 E=-6.610715D-01
MO Center= 2.1D+00, -8.3D-02, -2.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.274824 5 C s 74 0.241166 4 C s
35 0.193380 2 C s 132 0.184068 6 C s
218 0.180742 9 S s 190 0.155809 8 C s
107 0.106908 5 C s 99 -0.101124 5 C s
161 0.100336 7 C s 217 -0.100249 9 S s
Vector 14 Occ=2.000000D+00 E=-5.882389D-01
MO Center= 2.4D+00, 5.0D-01, -2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.428121 9 S s 217 -0.232059 9 S s
35 -0.225602 2 C s 219 0.194967 9 S s
190 -0.190721 8 C s 103 0.156348 5 C s
216 -0.143084 9 S s 161 -0.100480 7 C s
194 -0.093983 8 C s 31 0.082562 2 C s
Vector 15 Occ=2.000000D+00 E=-5.621144D-01
MO Center= -1.5D+01, -4.6D-01, 1.9D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.540807 1 O s 10 0.366677 1 O s
2 -0.182386 1 O s 251 0.119835 10 H s
1 -0.118554 1 O s 252 0.088266 10 H s
7 0.079209 1 O px 3 0.051354 1 O px
11 0.037217 1 O px
Vector 16 Occ=2.000000D+00 E=-5.335359D-01
MO Center= 2.3D+00, -5.9D-01, -3.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.306106 6 C s 74 -0.234300 4 C s
161 0.234853 7 C s 35 -0.177520 2 C s
136 0.120085 6 C s 128 -0.113379 6 C s
218 -0.100717 9 S s 78 -0.098975 4 C s
70 0.086578 4 C s 157 -0.085213 7 C s
Vector 17 Occ=2.000000D+00 E=-5.097222D-01
MO Center= 2.2D+00, 5.3D-02, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.358746 9 S s 190 0.261832 8 C s
74 -0.194043 4 C s 217 -0.190805 9 S s
103 -0.182611 5 C s 219 0.173576 9 S s
216 -0.117174 9 S s 35 0.115229 2 C s
132 -0.110721 6 C s 194 0.102315 8 C s
Vector 18 Occ=2.000000D+00 E=-3.976918D-01
MO Center= 1.9D+00, -6.9D-01, -2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.237622 2 C s 132 0.200062 6 C s
161 -0.157242 7 C s 190 -0.152517 8 C s
104 0.126350 5 C px 74 -0.124569 4 C s
39 0.118744 2 C s 60 0.117431 3 H s
75 -0.093997 4 C px 100 0.091389 5 C px
Vector 19 Occ=2.000000D+00 E=-3.773553D-01
MO Center= 2.2D+00, -4.0D-01, -2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.250709 5 C s 161 -0.237352 7 C s
190 0.159805 8 C s 134 0.146621 6 C py
107 0.138800 5 C s 74 -0.134639 4 C s
37 -0.128024 2 C py 218 -0.125069 9 S s
75 0.115593 4 C px 191 -0.103502 8 C px
Vector 20 Occ=2.000000D+00 E=-3.146682D-01
MO Center= 1.7D+00, -1.5D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.171137 11 H s 76 0.169651 4 C py
36 -0.123232 2 C px 72 0.122752 4 C py
282 0.116993 13 H s 261 0.114865 11 H s
192 -0.112851 8 C py 272 0.108893 12 H s
133 0.099126 6 C px 105 0.094224 5 C py
Vector 21 Occ=2.000000D+00 E=-2.593644D-01
MO Center= 2.7D+00, 5.6D-01, -1.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 0.236782 9 S pz 292 0.179330 14 H s
234 0.141665 9 S py 232 0.137101 9 S pz
161 -0.125416 7 C s 218 -0.115373 9 S s
291 0.115828 14 H s 78 0.111539 4 C s
136 0.110628 6 C s 219 -0.109940 9 S s
Vector 22 Occ=2.000000D+00 E=-2.454930D-01
MO Center= 1.9D+00, -5.6D-01, -2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.169176 2 C py 75 -0.169730 4 C px
104 0.165842 5 C px 134 0.165406 6 C py
162 -0.122671 7 C px 33 0.120589 2 C py
71 -0.118060 4 C px 100 0.117564 5 C px
130 0.114942 6 C py 191 0.113816 8 C px
Vector 23 Occ=2.000000D+00 E=-2.358993D-01
MO Center= 2.0D+00, -4.2D-01, -2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.206308 2 C px 133 0.156317 6 C px
60 -0.152143 3 H s 235 -0.151518 9 S pz
32 0.144672 2 C px 59 -0.122571 3 H s
103 -0.122220 5 C s 272 0.121258 12 H s
40 0.116903 2 C px 129 0.109270 6 C px
Vector 24 Occ=2.000000D+00 E=-1.962579D-01
MO Center= 2.3D+00, 1.8D-01, -3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 0.210167 9 S py 235 -0.169340 9 S pz
192 -0.159294 8 C py 219 0.152402 9 S s
218 0.135954 9 S s 282 0.123661 13 H s
104 -0.119308 5 C px 105 -0.112288 5 C py
231 0.112624 9 S py 188 -0.111791 8 C py
Vector 25 Occ=2.000000D+00 E=-1.896531D-01
MO Center= 2.0D+00, 1.4D-02, -3.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.169621 4 C py 133 -0.152759 6 C px
37 -0.142776 2 C py 262 0.126783 11 H s
105 -0.125695 5 C py 261 0.122964 11 H s
72 0.118477 4 C py 234 0.116930 9 S py
272 -0.116955 12 H s 192 0.113271 8 C py
Vector 26 Occ=2.000000D+00 E=-1.615676D-01
MO Center= 2.1D+00, -9.5D-02, -3.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.164976 4 C pz 38 0.161324 2 C pz
235 -0.154902 9 S pz 219 0.144917 9 S s
106 0.135624 5 C pz 193 0.130632 8 C pz
292 -0.122907 14 H s 218 0.118260 9 S s
81 0.116045 4 C pz 135 0.116437 6 C pz
Vector 27 Occ=2.000000D+00 E=-1.300376D-01
MO Center= 2.4D+00, -8.6D-01, -3.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.182227 8 C s 191 0.169931 8 C px
234 0.166656 9 S py 162 -0.157818 7 C px
140 -0.154554 6 C s 142 0.144592 6 C py
133 0.138149 6 C px 111 -0.123538 5 C s
134 0.118191 6 C py 187 0.118552 8 C px
Vector 28 Occ=2.000000D+00 E=-8.405854D-02
MO Center= 3.4D+00, 2.0D+00, -4.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.499685 9 S px 140 0.443194 6 C s
142 -0.384939 6 C py 82 -0.356785 4 C s
236 0.345712 9 S px 45 0.311948 2 C py
199 -0.295360 8 C px 169 -0.278789 7 C s
170 -0.259817 7 C px 230 0.250737 9 S px
Vector 29 Occ=2.000000D+00 E=-6.261069D-02
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.327584 1 O px 10 -0.270802 1 O s
252 0.249737 10 H s 3 0.232083 1 O px
253 0.220656 10 H s 11 0.217532 1 O px
14 -0.212040 1 O s 6 -0.205304 1 O s
251 0.167904 10 H s 2 0.066874 1 O s
Vector 30 Occ=2.000000D+00 E=-5.963775D-02
MO Center= 2.0D+00, -5.4D-01, -2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 -0.211762 5 C pz 38 0.208401 2 C pz
110 -0.192624 5 C pz 135 -0.185982 6 C pz
42 0.184003 2 C pz 193 0.177788 8 C pz
139 -0.148306 6 C pz 197 0.143734 8 C pz
102 -0.139353 5 C pz 34 0.138011 2 C pz
Vector 31 Occ=2.000000D+00 E=-4.219466D-02
MO Center= 2.1D+00, -9.1D-01, -2.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.217675 4 C pz 164 -0.205956 7 C pz
81 0.201063 4 C pz 168 -0.161496 7 C pz
193 -0.160760 8 C pz 135 -0.155948 6 C pz
197 -0.146437 8 C pz 73 0.144740 4 C pz
139 -0.143604 6 C pz 160 -0.136890 7 C pz
Vector 32 Occ=2.000000D+00 E= 3.414156D-02
MO Center= 2.9D+00, -2.1D+00, -3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.555502 9 S s 43 -0.499678 2 C s
82 -0.375448 4 C s 112 -0.296223 5 C px
165 -0.275983 7 C s 199 -0.254343 8 C px
163 0.251380 7 C py 113 -0.250097 5 C py
161 -0.232458 7 C s 167 0.225757 7 C py
Vector 33 Occ=2.000000D+00 E= 7.562715D-02
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.395040 1 O pz 13 0.338765 1 O pz
5 0.272026 1 O pz 17 0.241084 1 O pz
8 0.071213 1 O py 7 0.065986 1 O px
12 0.061068 1 O py 11 0.056573 1 O px
4 0.049038 1 O py 3 0.045437 1 O px
Vector 34 Occ=2.000000D+00 E= 7.562760D-02
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.400339 1 O py 12 0.343308 1 O py
4 0.275675 1 O py 16 0.244308 1 O py
9 -0.072186 1 O pz 13 -0.061903 1 O pz
5 -0.049708 1 O pz 17 -0.044054 1 O pz
259 0.037181 10 H py
Vector 35 Occ=0.000000D+00 E= 1.232865D-01
MO Center= 3.4D+00, 2.8D+00, 9.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 7.520338 9 S s 111 5.522390 5 C s
169 -4.366537 7 C s 43 -3.945401 2 C s
113 -3.309831 5 C py 83 -3.169261 4 C px
112 -3.141766 5 C px 294 -2.804446 14 H s
198 2.589723 8 C s 45 -1.976814 2 C py
Vector 36 Occ=0.000000D+00 E= 1.385690D-01
MO Center= -6.2D-01, -2.3D-01, -5.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.613288 8 C s 62 -4.370934 3 H s
44 -3.551433 2 C px 113 -2.737147 5 C py
43 2.613639 2 C s 112 -2.617130 5 C px
142 2.501834 6 C py 170 2.238318 7 C px
264 -2.237178 11 H s 140 -2.026921 6 C s
Vector 37 Occ=0.000000D+00 E= 1.532742D-01
MO Center= 1.7D+00, -3.6D-02, -2.8D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 13.094648 7 C s 264 6.156692 11 H s
43 -5.919663 2 C s 84 -5.695845 4 C py
111 -4.428604 5 C s 142 4.344430 6 C py
284 -3.856187 13 H s 141 3.806356 6 C px
274 -3.709082 12 H s 112 -3.182840 5 C px
Vector 38 Occ=0.000000D+00 E= 1.562711D-01
MO Center= 3.2D+00, 1.5D+00, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.262883 9 S s 43 -3.042299 2 C s
228 -2.796993 9 S py 112 -2.586811 5 C px
113 -2.536780 5 C py 284 -2.431095 13 H s
84 -2.396998 4 C py 169 1.936633 7 C s
200 -1.705245 8 C py 274 -1.644424 12 H s
Vector 39 Occ=0.000000D+00 E= 1.594905D-01
MO Center= 4.3D+00, -3.9D-01, -7.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.985575 2 C s 111 -8.350128 5 C s
274 7.359808 12 H s 141 -7.103147 6 C px
198 -6.191677 8 C s 112 5.317960 5 C px
200 -4.368871 8 C py 284 -4.092821 13 H s
142 -3.825759 6 C py 199 -3.422040 8 C px
Vector 40 Occ=0.000000D+00 E= 1.728267D-01
MO Center= 3.1D-01, -9.6D-01, -2.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.809435 2 C s 62 8.357489 3 H s
44 8.219810 2 C px 112 8.034822 5 C px
111 -7.198744 5 C s 198 -7.180071 8 C s
284 -7.007581 13 H s 199 -6.877605 8 C px
140 6.352647 6 C s 142 -5.309811 6 C py
Vector 41 Occ=0.000000D+00 E= 1.810467D-01
MO Center= 2.0D+00, -3.7D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
264 -2.498995 11 H s 62 2.334192 3 H s
44 2.035513 2 C px 111 -1.706869 5 C s
294 1.686646 14 H s 198 -1.666830 8 C s
84 1.565735 4 C py 140 1.524891 6 C s
284 -1.412237 13 H s 43 1.226396 2 C s
Vector 42 Occ=0.000000D+00 E= 1.853012D-01
MO Center= 2.6D+00, 1.1D+00, -8.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.376206 9 S s 113 -3.552210 5 C py
264 -3.342323 11 H s 274 -2.982693 12 H s
62 2.546870 3 H s 43 -2.521998 2 C s
198 -2.376887 8 C s 83 -2.155995 4 C px
112 -2.121429 5 C px 82 2.095047 4 C s
Vector 43 Occ=0.000000D+00 E= 1.881506D-01
MO Center= 2.7D+00, 5.0D-01, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.428521 9 S s 43 -2.334581 2 C s
112 -1.989658 5 C px 113 -1.945751 5 C py
294 -1.642114 14 H s 111 1.129315 5 C s
198 1.008682 8 C s 142 0.858108 6 C py
85 0.793289 4 C pz 44 -0.557241 2 C px
Vector 44 Occ=0.000000D+00 E= 1.995003D-01
MO Center= -1.4D+01, -5.0D-01, 1.7D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 1.727303 10 H s 14 -1.146120 1 O s
10 0.537006 1 O s 15 -0.234844 1 O px
6 -0.181254 1 O s 258 0.076981 10 H px
27 -0.075250 1 O dyy 29 -0.075004 1 O dzz
24 -0.065471 1 O dxx 7 -0.060593 1 O px
Vector 45 Occ=0.000000D+00 E= 2.097667D-01
MO Center= 3.6D+00, 1.9D+00, -4.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 10.952118 4 C s 198 -7.233469 8 C s
45 -6.138255 2 C py 140 -5.853469 6 C s
43 5.556761 2 C s 200 -5.283171 8 C py
44 4.368704 2 C px 274 4.324163 12 H s
170 4.190232 7 C px 264 -4.091286 11 H s
Vector 46 Occ=0.000000D+00 E= 2.214602D-01
MO Center= 2.4D+00, 5.2D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 20.038402 9 S s 112 -12.029228 5 C px
113 -11.580840 5 C py 43 -8.938925 2 C s
142 8.717532 6 C py 140 -7.612486 6 C s
169 7.438110 7 C s 111 -6.350599 5 C s
198 5.187955 8 C s 141 4.787362 6 C px
Vector 47 Occ=0.000000D+00 E= 2.268672D-01
MO Center= 1.1D+00, -7.0D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 15.452896 7 C s 198 -12.827054 8 C s
111 -11.087743 5 C s 82 9.848174 4 C s
113 5.046749 5 C py 226 -3.815452 9 S s
171 3.503694 7 C py 84 -3.445511 4 C py
200 -3.102235 8 C py 142 2.781313 6 C py
Vector 48 Occ=0.000000D+00 E= 2.307719D-01
MO Center= 2.3D+00, -1.3D+00, -6.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 28.612356 7 C s 198 -26.409362 8 C s
111 -20.039293 5 C s 82 18.231169 4 C s
84 -8.594815 4 C py 113 7.898892 5 C py
171 6.568666 7 C py 200 -6.181990 8 C py
264 4.572876 11 H s 142 4.470741 6 C py
Vector 49 Occ=0.000000D+00 E= 2.406440D-01
MO Center= 3.5D+00, 2.2D+00, 4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 18.299794 9 S s 43 -10.968677 2 C s
111 9.893224 5 C s 169 -8.253210 7 C s
113 -7.805375 5 C py 112 -7.203195 5 C px
83 -5.840839 4 C px 294 -5.363450 14 H s
228 -3.634155 9 S py 45 -3.517310 2 C py
Vector 50 Occ=0.000000D+00 E= 2.469810D-01
MO Center= 2.7D+00, -9.9D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.248843 2 C s 226 -1.605623 9 S s
112 1.525472 5 C px 85 -1.413815 4 C pz
140 0.999698 6 C s 113 0.855478 5 C py
82 0.834200 4 C s 198 -0.799074 8 C s
44 0.699996 2 C px 228 0.627372 9 S py
Vector 51 Occ=0.000000D+00 E= 2.516076D-01
MO Center= 6.1D-01, -1.2D-01, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.169564 8 C s 43 7.833844 2 C s
84 4.845334 4 C py 264 -4.523821 11 H s
199 4.363824 8 C px 62 -4.301287 3 H s
142 4.166005 6 C py 44 -4.113758 2 C px
170 3.930582 7 C px 113 -3.769749 5 C py
Vector 52 Occ=0.000000D+00 E= 2.561620D-01
MO Center= 2.9D+00, 1.6D+00, -5.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 23.829231 9 S s 113 -18.872202 5 C py
169 -17.142436 7 C s 198 14.589616 8 C s
82 -10.673467 4 C s 112 -8.872721 5 C px
84 8.281453 4 C py 228 -7.568373 9 S py
264 -6.826528 11 H s 227 -3.793484 9 S px
Vector 53 Occ=0.000000D+00 E= 2.619086D-01
MO Center= 6.1D-01, -7.1D-01, -8.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.466850 2 C s 111 -11.601240 5 C s
140 10.971563 6 C s 198 -10.631531 8 C s
44 10.562047 2 C px 112 9.481062 5 C px
62 9.069239 3 H s 142 -7.934583 6 C py
45 7.156346 2 C py 83 7.015842 4 C px
Vector 54 Occ=0.000000D+00 E= 2.679479D-01
MO Center= 2.1D+00, -2.8D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.090985 2 C s 111 -7.835187 5 C s
198 -5.385170 8 C s 112 3.969241 5 C px
140 3.781880 6 C s 83 3.560000 4 C px
44 3.496714 2 C px 142 -3.075070 6 C py
199 -2.925243 8 C px 45 2.695658 2 C py
Vector 55 Occ=0.000000D+00 E= 2.737486D-01
MO Center= 1.2D+00, -1.7D+00, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -20.125199 5 C s 43 18.516290 2 C s
83 11.225980 4 C px 284 -9.405900 13 H s
198 -9.294051 8 C s 200 -9.320942 8 C py
199 -8.577934 8 C px 141 -6.596506 6 C px
112 6.399600 5 C px 264 5.872258 11 H s
Vector 56 Occ=0.000000D+00 E= 2.790155D-01
MO Center= 2.6D+00, 1.7D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.050297 2 C s 169 -23.965588 7 C s
198 -19.523056 8 C s 112 16.664921 5 C px
141 -13.321202 6 C px 82 13.003409 4 C s
84 11.596292 4 C py 142 -11.638546 6 C py
44 10.030083 2 C px 226 -9.797888 9 S s
Vector 57 Occ=0.000000D+00 E= 2.886980D-01
MO Center= 3.0D+00, -1.9D+00, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.617889 2 C s 111 -26.208553 5 C s
112 15.981239 5 C px 45 14.878625 2 C py
198 -13.282415 8 C s 83 13.058122 4 C px
141 -11.608292 6 C px 140 11.337108 6 C s
199 -10.422671 8 C px 142 -9.571730 6 C py
Vector 58 Occ=0.000000D+00 E= 2.921073D-01
MO Center= 1.7D+00, -1.2D+00, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.576474 5 C s 169 -3.558164 7 C s
46 3.237443 2 C pz 198 -3.197796 8 C s
45 -2.826291 2 C py 83 -2.754482 4 C px
82 2.657001 4 C s 85 -2.202024 4 C pz
143 1.781006 6 C pz 201 -1.714208 8 C pz
Vector 59 Occ=0.000000D+00 E= 2.992191D-01
MO Center= 2.0D+00, -1.9D+00, -5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.525062 8 C px 172 -4.913430 7 C pz
44 -4.596118 2 C px 201 4.574149 8 C pz
140 -4.483454 6 C s 112 -3.982405 5 C px
142 3.686487 6 C py 46 -3.485636 2 C pz
62 -3.350456 3 H s 284 3.266164 13 H s
Vector 60 Occ=0.000000D+00 E= 3.012459D-01
MO Center= 1.3D+00, -1.0D+00, -8.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 9.886154 6 C s 44 9.641731 2 C px
199 -9.273095 8 C px 62 8.105532 3 H s
112 7.488442 5 C px 142 -6.416514 6 C py
284 -6.361718 13 H s 84 5.995067 4 C py
264 -5.920322 11 H s 198 -5.125965 8 C s
Vector 61 Occ=0.000000D+00 E= 3.060193D-01
MO Center= 1.8D+00, -1.0D+00, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.688753 8 C px 44 -6.637410 2 C px
45 -6.633411 2 C py 169 -6.219872 7 C s
62 -5.801900 3 H s 111 5.584257 5 C s
284 5.570314 13 H s 141 -3.928203 6 C px
198 -3.739257 8 C s 200 3.724085 8 C py
Vector 62 Occ=0.000000D+00 E= 3.098246D-01
MO Center= 2.7D+00, 3.0D-01, -6.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 7.920455 5 C pz 111 -7.798995 5 C s
43 7.375209 2 C s 85 -5.312556 4 C pz
143 -5.113863 6 C pz 84 4.258959 4 C py
198 3.468174 8 C s 83 3.358057 4 C px
226 -3.096090 9 S s 46 2.669677 2 C pz
Vector 63 Occ=0.000000D+00 E= 3.224656D-01
MO Center= 1.8D+00, -7.1D-01, -4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 34.264825 8 C s 82 -22.054856 4 C s
226 12.430332 9 S s 43 -11.877479 2 C s
140 -8.876576 6 C s 112 -6.895188 5 C px
170 6.201784 7 C px 45 5.737983 2 C py
83 -5.697427 4 C px 200 5.537858 8 C py
Vector 64 Occ=0.000000D+00 E= 3.310724D-01
MO Center= 2.0D+00, -1.6D+00, -2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 42.308817 8 C s 82 -25.460114 4 C s
111 -25.432662 5 C s 45 19.282119 2 C py
140 -15.065575 6 C s 170 13.882658 7 C px
83 13.273437 4 C px 142 12.550116 6 C py
169 10.495485 7 C s 171 9.952261 7 C py
Vector 65 Occ=0.000000D+00 E= 3.343749D-01
MO Center= 2.3D+00, -1.2D+00, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -29.093823 7 C s 43 26.855834 2 C s
199 17.387856 8 C px 83 7.149967 4 C px
142 -6.142084 6 C py 45 -5.875130 2 C py
198 5.766064 8 C s 226 -5.132977 9 S s
200 -4.636173 8 C py 141 4.515531 6 C px
Vector 66 Occ=0.000000D+00 E= 3.586114D-01
MO Center= 2.4D+00, -1.1D+00, -3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 76.114429 2 C s 169 -65.952698 7 C s
112 29.360169 5 C px 199 16.579120 8 C px
142 -15.764194 6 C py 84 14.398626 4 C py
83 12.163372 4 C px 200 -12.039408 8 C py
44 11.359587 2 C px 111 -10.492802 5 C s
Vector 67 Occ=0.000000D+00 E= 3.697109D-01
MO Center= 2.3D+00, -7.0D-01, -2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 54.770886 5 C s 43 -36.575330 2 C s
198 32.364498 8 C s 169 -26.519262 7 C s
82 -21.990356 4 C s 83 -13.645846 4 C px
112 -11.572826 5 C px 200 9.785730 8 C py
44 -6.442313 2 C px 84 -6.320221 4 C py
Vector 68 Occ=0.000000D+00 E= 3.754157D-01
MO Center= 2.4D+00, 9.2D-02, -4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 72.187886 8 C s 82 -54.324202 4 C s
45 39.817674 2 C py 226 -26.792095 9 S s
83 22.652196 4 C px 84 22.418725 4 C py
200 20.209520 8 C py 169 19.195278 7 C s
111 -17.003756 5 C s 199 -16.307344 8 C px
Vector 69 Occ=0.000000D+00 E= 3.809282D-01
MO Center= 2.5D+00, -5.0D-01, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 69.300647 5 C s 169 -47.646239 7 C s
43 -41.159929 2 C s 83 -25.825990 4 C px
198 22.068840 8 C s 45 -21.258821 2 C py
112 -18.913396 5 C px 226 16.983708 9 S s
199 16.463254 8 C px 84 -13.744125 4 C py
Vector 70 Occ=0.000000D+00 E= 3.877222D-01
MO Center= 2.5D+00, -1.6D+00, -3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 79.456118 6 C s 82 -62.330868 4 C s
199 -59.980172 8 C px 45 55.592566 2 C py
142 -54.665375 6 C py 170 -50.633687 7 C px
171 -38.195322 7 C py 200 30.520363 8 C py
83 24.262978 4 C px 84 20.316083 4 C py
Vector 71 Occ=0.000000D+00 E= 3.958686D-01
MO Center= -1.6D+01, -4.2D-01, 2.2D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.406317 1 O px 10 0.935693 1 O s
253 -0.806226 10 H s 11 -0.684407 1 O px
14 -0.571244 1 O s 252 0.294683 10 H s
254 0.295594 10 H s 17 -0.226772 1 O pz
24 -0.218824 1 O dxx 258 -0.191303 10 H px
Vector 72 Occ=0.000000D+00 E= 4.007355D-01
MO Center= 2.5D+00, 3.3D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 51.556617 8 C s 226 41.231542 9 S s
113 -39.980775 5 C py 82 -33.154427 4 C s
112 -26.198238 5 C px 169 -24.732794 7 C s
84 14.668341 4 C py 142 11.026987 6 C py
170 10.774979 7 C px 43 -10.332327 2 C s
Vector 73 Occ=0.000000D+00 E= 4.090424D-01
MO Center= -1.4D+01, -4.9D-01, 1.8D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 4.322682 10 H s 14 -1.740972 1 O s
15 -1.181363 1 O px 254 -1.177353 10 H s
10 -1.134739 1 O s 11 -0.425495 1 O px
111 0.198175 5 C s 17 0.192885 1 O pz
7 -0.170583 1 O px 3 -0.131727 1 O px
Vector 74 Occ=0.000000D+00 E= 4.103445D-01
MO Center= 1.2D+00, -4.4D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 30.110413 5 C s 169 -17.520756 7 C s
45 -15.621121 2 C py 83 -13.641354 4 C px
199 12.186510 8 C px 82 10.109466 4 C s
44 -6.662991 2 C px 43 -6.144446 2 C s
198 5.907121 8 C s 112 -5.480432 5 C px
Vector 75 Occ=0.000000D+00 E= 4.148143D-01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.208151 1 O pz 13 -0.620261 1 O pz
16 0.277427 1 O py 15 0.202628 1 O px
5 -0.156921 1 O pz 9 -0.143320 1 O pz
12 -0.142425 1 O py 11 -0.103248 1 O px
4 -0.036033 1 O py 8 -0.032909 1 O py
Vector 76 Occ=0.000000D+00 E= 4.148162D-01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.224477 1 O py 12 -0.628507 1 O py
17 -0.279704 1 O pz 4 -0.159021 1 O py
8 -0.145224 1 O py 13 0.143628 1 O pz
5 0.036333 1 O pz 9 0.033187 1 O pz
Vector 77 Occ=0.000000D+00 E= 4.328944D-01
MO Center= 2.3D+00, 1.3D+00, -3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 23.493618 7 C s 142 11.077323 6 C py
43 -10.903625 2 C s 84 -10.923114 4 C py
140 -8.401912 6 C s 113 6.949803 5 C py
111 -6.581881 5 C s 264 6.506716 11 H s
44 -6.034985 2 C px 78 -5.656270 4 C s
Vector 78 Occ=0.000000D+00 E= 4.507175D-01
MO Center= 2.9D+00, -7.5D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.529681 2 C s 169 -17.521978 7 C s
141 -13.978570 6 C px 199 12.603626 8 C px
274 9.091385 12 H s 140 -8.320097 6 C s
170 8.152805 7 C px 44 -7.795457 2 C px
111 -7.375799 5 C s 112 7.299532 5 C px
Vector 79 Occ=0.000000D+00 E= 4.535608D-01
MO Center= -1.5D+01, -4.7D-01, 1.9D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.026934 1 O s 253 -4.289416 10 H s
15 2.679332 1 O px 10 -2.466457 1 O s
254 -1.076387 10 H s 252 0.568777 10 H s
11 -0.456895 1 O px 17 -0.432408 1 O pz
27 0.278344 1 O dyy 29 0.275885 1 O dzz
Vector 80 Occ=0.000000D+00 E= 4.547662D-01
MO Center= 2.1D+00, -3.2D-01, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 33.522926 5 C s 169 -24.601991 7 C s
43 -16.634524 2 C s 83 -15.690864 4 C px
45 -14.933588 2 C py 199 13.766279 8 C px
200 9.737701 8 C py 284 7.865240 13 H s
112 -7.823248 5 C px 141 6.318171 6 C px
Vector 81 Occ=0.000000D+00 E= 4.600144D-01
MO Center= 2.6D+00, 1.1D+00, -6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 23.912608 7 C s 111 -14.979736 5 C s
226 -8.861368 9 S s 113 8.446157 5 C py
83 8.085425 4 C px 84 -7.894614 4 C py
142 7.472171 6 C py 200 -7.106066 8 C py
171 6.675841 7 C py 264 6.675137 11 H s
Vector 82 Occ=0.000000D+00 E= 4.714144D-01
MO Center= 1.5D+00, 7.4D-02, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 38.126574 2 C s 112 26.590159 5 C px
140 23.089377 6 C s 169 -21.236713 7 C s
44 20.596830 2 C px 142 -20.602876 6 C py
84 18.632120 4 C py 198 -17.828869 8 C s
111 -16.432938 5 C s 199 -16.033527 8 C px
Vector 83 Occ=0.000000D+00 E= 4.877730D-01
MO Center= 2.7D+00, 7.0D-01, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 31.398417 8 C s 111 -22.274395 5 C s
142 16.084702 6 C py 169 15.492057 7 C s
82 -14.746742 4 C s 45 13.787082 2 C py
83 9.926989 4 C px 84 9.712907 4 C py
170 8.643868 7 C px 140 -8.033456 6 C s
Vector 84 Occ=0.000000D+00 E= 5.172735D-01
MO Center= 1.9D+00, -2.0D-01, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 10.271745 4 C s 141 -8.841470 6 C px
43 8.478898 2 C s 198 -8.505280 8 C s
45 -6.917061 2 C py 200 -6.808026 8 C py
169 -6.499215 7 C s 83 -5.746365 4 C px
170 5.008237 7 C px 112 4.917881 5 C px
Vector 85 Occ=0.000000D+00 E= 5.244932D-01
MO Center= 3.1D+00, 1.0D+00, -3.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 19.985423 8 C s 226 -10.942022 9 S s
142 10.649425 6 C py 140 -9.299430 6 C s
199 8.726664 8 C px 170 6.635754 7 C px
200 6.538963 8 C py 113 5.982377 5 C py
284 5.070338 13 H s 82 -4.147126 4 C s
Vector 86 Occ=0.000000D+00 E= 5.287805D-01
MO Center= 2.6D+00, 6.7D-01, -2.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.408016 8 C s 226 -13.102069 9 S s
199 10.257508 8 C px 142 7.827543 6 C py
140 -7.072751 6 C s 111 6.305793 5 C s
200 6.211350 8 C py 170 5.576932 7 C px
113 4.993760 5 C py 284 4.922936 13 H s
Vector 87 Occ=0.000000D+00 E= 5.491156D-01
MO Center= 2.6D+00, 7.4D-01, -1.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 20.901990 5 C s 43 -12.640032 2 C s
198 9.216964 8 C s 199 8.177869 8 C px
44 -7.293007 2 C px 45 -6.964316 2 C py
226 -6.845889 9 S s 112 -6.595035 5 C px
84 -6.139598 4 C py 141 6.057590 6 C px
Vector 88 Occ=0.000000D+00 E= 5.609802D-01
MO Center= 2.5D+00, 1.1D-01, -2.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 11.571052 5 C s 142 -11.321955 6 C py
198 -11.231055 8 C s 169 -9.919151 7 C s
112 7.987299 5 C px 83 -7.822813 4 C px
140 6.965290 6 C s 44 6.490649 2 C px
113 5.650459 5 C py 165 -4.791225 7 C s
Vector 89 Occ=0.000000D+00 E= 5.666234D-01
MO Center= 2.3D+00, 2.9D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 20.499095 4 C s 140 -17.375042 6 C s
45 -13.414342 2 C py 199 13.400433 8 C px
170 10.493227 7 C px 142 10.082392 6 C py
200 -10.067937 8 C py 198 -9.926648 8 C s
84 -9.624018 4 C py 43 9.031018 2 C s
Vector 90 Occ=0.000000D+00 E= 5.832664D-01
MO Center= 2.8D+00, 1.0D+00, -6.6D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 19.207670 5 C s 226 14.751364 9 S s
43 -13.997345 2 C s 169 -12.705696 7 C s
83 -9.722352 4 C px 112 -8.758633 5 C px
113 -8.370610 5 C py 45 -7.961210 2 C py
84 -5.645878 4 C py 78 -4.896388 4 C s
Vector 91 Occ=0.000000D+00 E= 6.009065D-01
MO Center= 2.3D+00, 6.7D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 8.081483 9 S s 198 7.232236 8 C s
113 -6.453295 5 C py 112 -5.652001 5 C px
107 -4.520354 5 C s 142 4.521673 6 C py
78 -4.495734 4 C s 39 -3.841374 2 C s
293 3.484994 14 H s 294 -3.298076 14 H s
Vector 92 Occ=0.000000D+00 E= 6.156509D-01
MO Center= 2.8D+00, -3.0D-01, -3.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.750717 6 C s 142 -8.502901 6 C py
140 7.200309 6 C s 169 -6.028661 7 C s
78 -5.419431 4 C s 170 -5.013304 7 C px
199 -4.955140 8 C px 111 4.143479 5 C s
171 -3.820738 7 C py 82 -3.695497 4 C s
Vector 93 Occ=0.000000D+00 E= 6.320502D-01
MO Center= 2.0D+00, -1.6D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 14.338782 4 C s 198 -9.547636 8 C s
45 -8.856549 2 C py 199 6.869886 8 C px
200 -6.704384 8 C py 43 6.306371 2 C s
83 -6.328442 4 C px 169 -5.524318 7 C s
194 5.266469 8 C s 111 5.037343 5 C s
Vector 94 Occ=0.000000D+00 E= 6.399351D-01
MO Center= 1.9D+00, -1.6D-01, -2.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 15.175640 5 C s 43 -10.086889 2 C s
140 8.530598 6 C s 198 -7.604677 8 C s
142 -6.831754 6 C py 39 6.495549 2 C s
113 6.518917 5 C py 78 -5.072224 4 C s
170 -4.816969 7 C px 226 -4.798071 9 S s
Vector 95 Occ=0.000000D+00 E= 6.475526D-01
MO Center= 1.9D+00, -3.6D-01, -2.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 12.007426 4 C s 142 9.937328 6 C py
140 -9.155434 6 C s 169 8.664833 7 C s
111 -7.670551 5 C s 198 -6.803083 8 C s
78 -6.133436 4 C s 45 -5.771086 2 C py
170 5.459861 7 C px 199 5.379130 8 C px
Vector 96 Occ=0.000000D+00 E= 6.770827D-01
MO Center= 2.2D+00, -1.3D+00, -2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 8.859300 4 C s 165 6.981479 7 C s
45 -6.493122 2 C py 83 -6.016704 4 C px
169 5.975264 7 C s 39 5.553113 2 C s
142 5.478562 6 C py 194 -5.138628 8 C s
200 -5.037484 8 C py 112 -4.953382 5 C px
Vector 97 Occ=0.000000D+00 E= 6.870973D-01
MO Center= 1.2D+00, -6.1D-01, -2.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.886001 5 C pz 140 -1.700301 6 C s
142 1.686058 6 C py 169 1.622426 7 C s
82 1.189789 4 C s 43 -1.120346 2 C s
45 -1.099996 2 C py 170 1.037990 7 C px
83 -0.934155 4 C px 85 -0.866267 4 C pz
Vector 98 Occ=0.000000D+00 E= 7.040700D-01
MO Center= 2.2D+00, -1.2D+00, -3.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 11.453055 7 C s 140 -9.560876 6 C s
113 9.321980 5 C py 226 -6.469437 9 S s
82 6.225420 4 C s 43 -6.131477 2 C s
39 6.088984 2 C s 142 5.936312 6 C py
171 5.320714 7 C py 194 -4.943046 8 C s
Vector 99 Occ=0.000000D+00 E= 7.209644D-01
MO Center= 1.7D+00, -3.2D-01, -2.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.609240 5 C s 169 -8.997087 7 C s
198 7.856500 8 C s 43 -5.790621 2 C s
107 -5.322170 5 C s 82 -4.917199 4 C s
78 2.894429 4 C s 83 -2.575347 4 C px
136 2.294834 6 C s 142 -1.868586 6 C py
Vector 100 Occ=0.000000D+00 E= 7.272928D-01
MO Center= 2.4D+00, -2.6D-01, -4.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 19.810036 5 C s 198 14.169287 8 C s
169 -13.451301 7 C s 226 -9.819388 9 S s
107 -9.720686 5 C s 82 -7.862260 4 C s
113 6.508592 5 C py 78 5.548184 4 C s
165 5.485038 7 C s 43 -5.046086 2 C s
Vector 101 Occ=0.000000D+00 E= 7.338377D-01
MO Center= 2.3D+00, -5.6D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.439157 8 C s 82 -17.430340 4 C s
43 -14.971657 2 C s 111 14.482512 5 C s
112 -12.981184 5 C px 113 -11.425241 5 C py
169 -8.100409 7 C s 226 7.760038 9 S s
107 -6.409867 5 C s 44 -6.375592 2 C px
Vector 102 Occ=0.000000D+00 E= 7.395944D-01
MO Center= 2.2D+00, -1.1D+00, -2.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.912052 8 C s 82 -2.377954 4 C s
43 -2.306889 2 C s 112 -2.258668 5 C px
113 -2.058758 5 C py 111 1.734056 5 C s
142 1.269934 6 C py 226 1.243864 9 S s
107 -1.168757 5 C s 141 1.160657 6 C px
Vector 103 Occ=0.000000D+00 E= 7.512732D-01
MO Center= 2.4D+00, -5.3D-01, -3.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.328109 7 C s 140 4.800734 6 C s
111 -4.533131 5 C s 138 4.409764 6 C py
45 4.319660 2 C py 199 -4.307108 8 C px
165 -4.227947 7 C s 41 -4.148691 2 C py
195 4.007466 8 C px 83 3.883040 4 C px
Vector 104 Occ=0.000000D+00 E= 7.605512D-01
MO Center= 2.7D+00, -3.8D-01, -3.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.341745 8 C s 82 -4.728551 4 C s
107 -4.641968 5 C s 142 2.909478 6 C py
78 2.855327 4 C s 112 -2.663013 5 C px
113 -2.630593 5 C py 219 2.286512 9 S s
84 2.147808 4 C py 45 1.776859 2 C py
Vector 105 Occ=0.000000D+00 E= 7.655571D-01
MO Center= 2.0D+00, -1.0D+00, -2.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 11.874008 4 C s 199 10.530616 8 C px
107 -9.512549 5 C s 165 -9.038475 7 C s
45 -8.963838 2 C py 44 -7.944485 2 C px
140 -7.221252 6 C s 111 7.083624 5 C s
82 6.148389 4 C s 194 6.131946 8 C s
Vector 106 Occ=0.000000D+00 E= 7.898834D-01
MO Center= 1.5D+00, -5.9D-01, -5.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 20.781979 6 C s 45 17.027574 2 C py
199 -16.425637 8 C px 82 -15.908083 4 C s
39 -15.048760 2 C s 142 -14.913790 6 C py
78 14.186031 4 C s 170 -12.581998 7 C px
171 -10.549948 7 C py 112 9.695046 5 C px
Vector 107 Occ=0.000000D+00 E= 7.957967D-01
MO Center= 1.2D+00, -1.0D+00, -4.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 5.290900 6 C s 39 -4.555688 2 C s
142 -4.394870 6 C py 199 -3.748834 8 C px
45 3.446055 2 C py 78 3.356696 4 C s
170 -3.246147 7 C px 112 3.137254 5 C px
198 -2.982446 8 C s 169 -2.845419 7 C s
Vector 108 Occ=0.000000D+00 E= 8.101704D-01
MO Center= 2.0D+00, -8.7D-01, -3.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 17.708576 5 C s 194 -17.263744 8 C s
165 13.003582 7 C s 226 -10.954906 9 S s
113 9.742472 5 C py 142 -9.547762 6 C py
140 9.183585 6 C s 169 -8.875440 7 C s
82 -8.806061 4 C s 136 -6.634442 6 C s
Vector 109 Occ=0.000000D+00 E= 8.190987D-01
MO Center= 2.3D+00, -4.8D-01, -3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.801902 2 C s 111 -28.511471 5 C s
136 -19.776245 6 C s 83 15.847163 4 C px
107 14.447234 5 C s 112 13.843900 5 C px
84 10.646802 4 C py 45 9.533852 2 C py
198 -9.499623 8 C s 165 8.787981 7 C s
Vector 110 Occ=0.000000D+00 E= 8.252383D-01
MO Center= 1.8D+00, -9.0D-01, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 19.688561 5 C s 198 -11.654379 8 C s
45 -11.431153 2 C py 83 -10.106124 4 C px
43 -9.997004 2 C s 169 -9.668478 7 C s
82 8.310786 4 C s 78 -5.356770 4 C s
199 5.282572 8 C px 200 5.229857 8 C py
Vector 111 Occ=0.000000D+00 E= 8.277241D-01
MO Center= -1.4D+01, -4.9D-01, 1.8D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 4.432376 10 H s 14 -2.079765 1 O s
252 -1.799176 10 H s 15 -1.288613 1 O px
254 -0.658630 10 H s 10 -0.442043 1 O s
258 -0.435512 10 H px 11 0.414025 1 O px
6 0.251435 1 O s 7 0.252073 1 O px
Vector 112 Occ=0.000000D+00 E= 8.360104D-01
MO Center= 1.8D+00, -2.6D-01, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 52.733352 7 C s 198 -20.628662 8 C s
43 -19.634097 2 C s 111 -19.089635 5 C s
84 -16.802208 4 C py 113 12.347848 5 C py
82 11.975457 4 C s 199 -11.931441 8 C px
78 -11.623873 4 C s 142 10.521788 6 C py
Vector 113 Occ=0.000000D+00 E= 8.422312D-01
MO Center= 2.5D+00, -1.3D+00, -3.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.546668 5 C s 43 -6.511131 2 C s
198 -5.182264 8 C s 84 -3.632681 4 C py
113 3.621335 5 C py 170 -2.956753 7 C px
83 -2.937552 4 C px 142 -2.797954 6 C py
140 2.215071 6 C s 45 -2.192869 2 C py
Vector 114 Occ=0.000000D+00 E= 8.512438D-01
MO Center= 2.0D+00, -5.7D-01, -2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.452744 8 C s 112 -4.410157 5 C px
43 -4.275148 2 C s 82 -4.024352 4 C s
113 -3.421062 5 C py 226 3.184010 9 S s
140 -3.073569 6 C s 142 3.035740 6 C py
39 2.868906 2 C s 44 -2.633927 2 C px
Vector 115 Occ=0.000000D+00 E= 8.585029D-01
MO Center= 2.3D+00, -2.8D-01, -2.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.716952 8 C s 43 -4.398593 2 C s
112 -3.661289 5 C px 82 -3.328855 4 C s
114 3.020105 5 C pz 142 2.827763 6 C py
140 -2.458074 6 C s 44 -2.415279 2 C px
219 2.415410 9 S s 194 -2.104468 8 C s
Vector 116 Occ=0.000000D+00 E= 8.653574D-01
MO Center= 2.2D+00, -6.4D-01, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 41.487917 8 C s 43 -31.619023 2 C s
112 -27.405527 5 C px 82 -21.124038 4 C s
111 19.907127 5 C s 226 16.369275 9 S s
141 16.032468 6 C px 142 15.554387 6 C py
113 -15.295968 5 C py 44 -15.122040 2 C px
Vector 117 Occ=0.000000D+00 E= 8.803977D-01
MO Center= 2.5D+00, 5.3D-02, -2.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -11.319098 9 S s 113 11.204602 5 C py
39 -10.085324 2 C s 111 7.822093 5 C s
199 7.276832 8 C px 136 7.240523 6 C s
82 6.345434 4 C s 112 5.727443 5 C px
219 -5.362791 9 S s 45 -5.179901 2 C py
Vector 118 Occ=0.000000D+00 E= 8.850119D-01
MO Center= 1.9D+00, -6.2D-01, -2.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.826179 2 C s 111 -11.189204 5 C s
39 -10.711621 2 C s 198 -8.746963 8 C s
200 -8.106573 8 C py 165 7.559501 7 C s
44 7.334389 2 C px 82 7.211362 4 C s
169 -6.685028 7 C s 136 5.749343 6 C s
Vector 119 Occ=0.000000D+00 E= 8.903780D-01
MO Center= 2.0D+00, -3.0D-01, -2.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -5.802112 9 S s 198 5.732601 8 C s
165 -4.862968 7 C s 169 4.197430 7 C s
200 3.825786 8 C py 113 3.797171 5 C py
142 3.273163 6 C py 136 3.131673 6 C s
78 2.846512 4 C s 43 -2.442921 2 C s
Vector 120 Occ=0.000000D+00 E= 9.029669D-01
MO Center= 2.4D+00, 9.1D-02, -2.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 16.039904 8 C s 111 -13.146669 5 C s
169 12.614216 7 C s 226 -9.508697 9 S s
142 9.086675 6 C py 82 -7.961945 4 C s
194 -7.867044 8 C s 45 7.535136 2 C py
165 -5.851197 7 C s 83 5.628570 4 C px
Vector 121 Occ=0.000000D+00 E= 9.200990D-01
MO Center= 2.5D+00, 2.1D-01, -2.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 14.044068 5 C s 194 -12.076622 8 C s
111 -9.070520 5 C s 199 -7.798275 8 C px
39 7.411246 2 C s 136 -7.402199 6 C s
45 7.320222 2 C py 78 -6.206456 4 C s
82 -5.993398 4 C s 44 5.681714 2 C px
Vector 122 Occ=0.000000D+00 E= 9.442407D-01
MO Center= 2.2D+00, -8.6D-01, -2.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.351639 5 C s 107 -3.747823 5 C s
226 -3.122200 9 S s 199 2.754666 8 C px
45 -2.567082 2 C py 113 2.326539 5 C py
78 2.265581 4 C s 43 -2.203721 2 C s
136 2.177310 6 C s 84 -1.915146 4 C py
Vector 123 Occ=0.000000D+00 E= 9.649324D-01
MO Center= 2.7D+00, 4.4D-01, 5.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 12.544711 6 C s 199 -9.239118 8 C px
142 -8.993931 6 C py 45 8.291880 2 C py
112 7.102008 5 C px 170 -6.974350 7 C px
108 -6.442624 5 C px 82 -6.187654 4 C s
43 6.140130 2 C s 138 6.074356 6 C py
Vector 124 Occ=0.000000D+00 E= 9.787114D-01
MO Center= 2.3D+00, 1.8D-01, -2.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 10.595676 4 C s 39 -8.207429 2 C s
198 5.214412 8 C s 80 -4.181166 4 C py
108 4.021098 5 C px 44 -3.960953 2 C px
107 -3.935399 5 C s 82 -3.490949 4 C s
43 -3.125646 2 C s 112 -3.004044 5 C px
Vector 125 Occ=0.000000D+00 E= 9.859516D-01
MO Center= 2.5D+00, -2.1D-01, -2.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 17.333725 7 C s 198 14.116738 8 C s
136 -11.871977 6 C s 194 -11.524384 8 C s
39 9.184327 2 C s 107 7.940605 5 C s
113 -7.963148 5 C py 78 -6.655237 4 C s
82 -6.548506 4 C s 112 -6.434695 5 C px
Vector 126 Occ=0.000000D+00 E= 9.886694D-01
MO Center= 1.9D+00, -7.0D-01, -2.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 4.448113 6 C s 199 -3.107412 8 C px
136 3.066894 6 C s 142 -3.059897 6 C py
108 -2.927357 5 C px 45 2.777353 2 C py
112 2.603557 5 C px 195 2.600486 8 C px
138 2.539515 6 C py 165 -2.420340 7 C s
Vector 127 Occ=0.000000D+00 E= 1.007751D+00
MO Center= 2.5D+00, -2.8D-01, -1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.730438 6 C s 140 -11.700164 6 C s
165 -10.246033 7 C s 199 9.166948 8 C px
170 7.850829 7 C px 142 7.738434 6 C py
45 -6.155283 2 C py 198 5.636770 8 C s
167 -5.606260 7 C py 107 -5.527939 5 C s
Vector 128 Occ=0.000000D+00 E= 1.017848D+00
MO Center= 2.1D+00, -1.9D-01, -1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 11.285617 4 C s 165 8.899194 7 C s
45 -8.816933 2 C py 140 -8.561420 6 C s
199 7.764543 8 C px 195 -7.571806 8 C px
78 -6.070355 4 C s 41 6.000089 2 C py
170 5.761515 7 C px 166 -5.669878 7 C px
Vector 129 Occ=0.000000D+00 E= 1.020518D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.212032 10 H pz 13 -0.457953 1 O pz
259 0.206875 10 H py 258 0.202088 10 H px
17 -0.159453 1 O pz 9 -0.104484 1 O pz
12 -0.078165 1 O py 11 -0.076419 1 O px
257 -0.065035 10 H pz 5 -0.056885 1 O pz
Vector 130 Occ=0.000000D+00 E= 1.020519D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 1.228231 10 H py 12 -0.464083 1 O py
260 -0.210004 10 H pz 16 -0.161585 1 O py
8 -0.105879 1 O py 13 0.079345 1 O pz
256 -0.065904 10 H py 4 -0.057646 1 O py
19 0.034233 1 O dxy 17 0.027628 1 O pz
Vector 131 Occ=0.000000D+00 E= 1.072938D+00
MO Center= 2.4D+00, -4.3D-01, -2.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -7.169036 7 C s 136 6.781033 6 C s
165 -5.866005 7 C s 111 5.403539 5 C s
142 -4.665325 6 C py 140 4.391004 6 C s
107 -4.279135 5 C s 219 3.650194 9 S s
137 -3.208436 6 C px 194 3.062633 8 C s
Vector 132 Occ=0.000000D+00 E= 1.088438D+00
MO Center= 2.3D+00, -1.3D-01, -1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 11.553243 5 C s 78 -6.328871 4 C s
111 5.679667 5 C s 136 -5.594133 6 C s
137 4.002074 6 C px 194 -3.076617 8 C s
165 2.845512 7 C s 79 -2.631300 4 C px
113 2.629573 5 C py 169 -2.580928 7 C s
Vector 133 Occ=0.000000D+00 E= 1.099852D+00
MO Center= 2.3D+00, -1.9D-01, -1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 11.919939 5 C s 136 -9.121920 6 C s
198 5.266826 8 C s 109 -5.036196 5 C py
137 4.236008 6 C px 78 -3.540278 4 C s
80 3.108629 4 C py 111 2.696960 5 C s
196 2.702725 8 C py 165 2.501786 7 C s
Vector 134 Occ=0.000000D+00 E= 1.140396D+00
MO Center= 2.9D+00, 9.5D-01, -8.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 12.520992 4 C s 108 11.715458 5 C px
138 -7.413586 6 C py 165 -6.646128 7 C s
79 5.485158 4 C px 194 4.820817 8 C s
109 -4.528482 5 C py 136 -4.382136 6 C s
39 -3.752828 2 C s 107 -3.725133 5 C s
Vector 135 Occ=0.000000D+00 E= 1.188841D+00
MO Center= 1.9D+00, -5.5D-01, -4.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -10.398163 8 C s 39 9.703578 2 C s
78 -9.405512 4 C s 107 7.019868 5 C s
165 6.989465 7 C s 40 6.509687 2 C px
196 -4.054128 8 C py 136 -3.946256 6 C s
43 3.288174 2 C s 195 -3.159956 8 C px
Vector 136 Occ=0.000000D+00 E= 1.194158D+00
MO Center= -1.6D+01, -4.4D-01, 2.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.587040 1 O px 252 -3.589297 10 H s
10 3.016672 1 O s 258 1.861801 10 H px
15 -1.247759 1 O px 14 -0.902372 1 O s
13 -0.580130 1 O pz 253 0.548642 10 H s
24 0.392327 1 O dxx 7 -0.351629 1 O px
Vector 137 Occ=0.000000D+00 E= 1.201517D+00
MO Center= 1.6D+00, -8.2D-01, -2.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 24.141784 2 C s 78 -23.403505 4 C s
194 -22.324072 8 C s 107 20.445152 5 C s
165 18.784458 7 C s 40 14.136287 2 C px
136 -13.315955 6 C s 80 8.912126 4 C py
196 -8.002739 8 C py 79 -6.867085 4 C px
Vector 138 Occ=0.000000D+00 E= 1.226268D+00
MO Center= 1.9D+00, -7.2D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 9.993548 9 S s 78 -8.278121 4 C s
113 -6.988000 5 C py 43 -6.911892 2 C s
194 -6.942863 8 C s 169 -6.560361 7 C s
136 -6.460246 6 C s 111 6.305209 5 C s
112 -5.680089 5 C px 83 -3.533569 4 C px
Vector 139 Occ=0.000000D+00 E= 1.231132D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.535459 1 O s 14 -3.608796 1 O s
6 -2.475587 1 O s 252 -1.409250 10 H s
27 -1.209542 1 O dyy 29 -1.208552 1 O dzz
24 -1.170421 1 O dxx 253 1.108243 10 H s
11 0.955660 1 O px 15 -0.818529 1 O px
Vector 140 Occ=0.000000D+00 E= 1.233105D+00
MO Center= 1.3D+00, -7.0D-01, -2.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.226668 2 C pz 81 -1.656818 4 C pz
197 -1.463959 8 C pz 136 -0.967153 6 C s
169 -0.907165 7 C s 123 -0.765126 5 C dxz
210 0.749373 8 C dxz 96 0.737212 4 C dyz
111 0.717571 5 C s 46 -0.703844 2 C pz
Vector 141 Occ=0.000000D+00 E= 1.248496D+00
MO Center= 1.4D+00, -5.5D-01, -2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 9.454296 6 C s 39 -6.982802 2 C s
165 -6.811605 7 C s 194 6.645741 8 C s
109 6.585083 5 C py 107 -6.462214 5 C s
140 5.884487 6 C s 80 -5.837113 4 C py
142 -4.861587 6 C py 82 -4.309513 4 C s
Vector 142 Occ=0.000000D+00 E= 1.260659D+00
MO Center= 1.8D+00, -8.7D-01, -2.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 15.396624 4 C s 39 -10.949211 2 C s
107 -10.397748 5 C s 165 -10.283877 7 C s
136 8.711013 6 C s 194 8.082262 8 C s
108 5.893305 5 C px 82 5.567087 4 C s
40 -5.351495 2 C px 79 5.377887 4 C px
Vector 143 Occ=0.000000D+00 E= 1.277060D+00
MO Center= 2.2D+00, -7.0D-01, -2.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 12.696982 4 C s 165 -10.524631 7 C s
136 10.028568 6 C s 39 -9.816881 2 C s
107 -9.235443 5 C s 194 6.881439 8 C s
109 5.274607 5 C py 108 5.086615 5 C px
137 -5.094775 6 C px 80 -4.650211 4 C py
Vector 144 Occ=0.000000D+00 E= 1.311316D+00
MO Center= 2.4D+00, 2.3D-02, -2.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 15.169702 4 C s 136 15.012448 6 C s
39 -13.119968 2 C s 165 -13.068070 7 C s
107 -11.836091 5 C s 137 -7.896875 6 C px
109 7.652709 5 C py 194 7.440624 8 C s
108 6.627431 5 C px 79 6.125839 4 C px
Vector 145 Occ=0.000000D+00 E= 1.350361D+00
MO Center= 1.4D+00, -1.3D+00, -2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.992338 2 C s 78 -7.874614 4 C s
80 6.295083 4 C py 107 5.406641 5 C s
196 -4.087500 8 C py 195 3.582973 8 C px
194 -3.210165 8 C s 109 -2.853960 5 C py
35 2.831573 2 C s 199 -2.748294 8 C px
Vector 146 Occ=0.000000D+00 E= 1.358975D+00
MO Center= -1.5D+01, -4.5D-01, 2.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.663011 1 O pz 9 -0.839914 1 O pz
17 -0.703893 1 O pz 11 0.274736 1 O px
5 -0.261055 1 O pz 12 0.190976 1 O py
260 -0.183953 10 H pz 7 -0.138676 1 O px
15 -0.116363 1 O px 8 -0.096454 1 O py
Vector 147 Occ=0.000000D+00 E= 1.358977D+00
MO Center= -1.5D+01, -4.5D-01, 2.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.684833 1 O py 8 -0.850921 1 O py
16 -0.713143 1 O py 4 -0.264476 1 O py
13 -0.196415 1 O pz 259 -0.186354 10 H py
9 0.099204 1 O pz 17 0.083133 1 O pz
25 -0.035495 1 O dxy 5 0.030834 1 O pz
Vector 148 Occ=0.000000D+00 E= 1.364997D+00
MO Center= 2.0D+00, -3.5D-01, -2.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 9.312457 4 C s 165 -8.938719 7 C s
138 -6.054117 6 C py 136 -5.174278 6 C s
198 5.143803 8 C s 74 -4.272670 4 C s
79 3.171398 4 C px 167 -3.180419 7 C py
108 3.161760 5 C px 97 -2.805619 4 C dzz
Vector 149 Occ=0.000000D+00 E= 1.383032D+00
MO Center= 2.5D+00, -6.2D-01, -3.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 11.359694 5 C s 140 -8.591798 6 C s
39 -7.905654 2 C s 199 6.456673 8 C px
138 -6.154437 6 C py 198 5.889480 8 C s
226 -5.913916 9 S s 142 5.754581 6 C py
43 5.656052 2 C s 78 -5.571542 4 C s
Vector 150 Occ=0.000000D+00 E= 1.392233D+00
MO Center= 2.5D+00, -4.5D-01, -2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 11.371988 7 C s 194 -10.289487 8 C s
111 -7.634030 5 C s 107 6.619175 5 C s
43 6.088192 2 C s 195 -5.365629 8 C px
109 -4.265524 5 C py 138 3.564476 6 C py
226 3.377454 9 S s 190 3.087995 8 C s
Vector 151 Occ=0.000000D+00 E= 1.420744D+00
MO Center= 1.7D+00, -9.1D-01, -2.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 14.121783 7 C s 82 13.101886 4 C s
45 -10.890965 2 C py 41 10.108338 2 C py
136 -9.623074 6 C s 78 -9.294692 4 C s
198 -8.593853 8 C s 199 7.795034 8 C px
195 -7.063914 8 C px 80 6.576337 4 C py
Vector 152 Occ=0.000000D+00 E= 1.435089D+00
MO Center= 2.0D+00, -7.7D-01, -2.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.122329 2 C dyz 96 1.466576 4 C dyz
212 1.373868 8 C dyz 123 -1.281582 5 C dxz
154 1.225231 6 C dyz 181 1.188071 7 C dxz
197 1.067235 8 C pz 165 -0.934493 7 C s
82 -0.826225 4 C s 142 -0.760940 6 C py
Vector 153 Occ=0.000000D+00 E= 1.472851D+00
MO Center= 2.2D+00, -3.5D-01, -1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.026098 5 C s 226 1.964450 9 S s
169 -1.744340 7 C s 94 1.526448 4 C dxz
39 -1.426974 2 C s 183 1.424585 7 C dyz
142 -1.286197 6 C py 194 -1.287018 8 C s
113 -1.272851 5 C py 136 -1.277049 6 C s
Vector 154 Occ=0.000000D+00 E= 1.477248D+00
MO Center= 1.4D+00, -2.2D-01, -8.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.331057 2 C s 78 -7.382000 4 C s
43 -7.276164 2 C s 41 5.232038 2 C py
107 -5.252224 5 C s 111 5.075220 5 C s
80 4.555890 4 C py 45 -4.114400 2 C py
35 -3.893194 2 C s 82 3.637492 4 C s
Vector 155 Occ=0.000000D+00 E= 1.495859D+00
MO Center= 2.5D+00, 8.5D-01, 1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 9.724539 5 C s 39 9.054449 2 C s
43 -8.728440 2 C s 83 -5.499252 4 C px
78 -4.836981 4 C s 194 -4.320774 8 C s
45 -4.046349 2 C py 80 3.841465 4 C py
79 3.257357 4 C px 41 3.078859 2 C py
Vector 156 Occ=0.000000D+00 E= 1.518687D+00
MO Center= 1.2D+00, -5.2D-01, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 10.057540 4 C s 107 -6.887667 5 C s
165 6.197334 7 C s 39 -4.537717 2 C s
169 -3.926168 7 C s 74 -3.691766 4 C s
92 -3.048058 4 C dxx 136 2.627790 6 C s
226 -2.639509 9 S s 195 -2.600046 8 C px
Vector 157 Occ=0.000000D+00 E= 1.527899D+00
MO Center= 2.2D+00, -4.6D-01, -1.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 7.143563 4 C s 107 -4.744003 5 C s
165 2.741218 7 C s 136 2.613729 6 C s
194 -2.334682 8 C s 111 2.243538 5 C s
74 -2.020757 4 C s 39 -1.941133 2 C s
109 1.935810 5 C py 84 -1.819617 4 C py
Vector 158 Occ=0.000000D+00 E= 1.532189D+00
MO Center= 1.8D+00, -4.1D-01, -3.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.706025 5 C s 169 -6.614965 7 C s
136 -6.006465 6 C s 109 -5.033635 5 C py
138 -4.489814 6 C py 41 4.423103 2 C py
45 -4.206108 2 C py 80 4.214265 4 C py
199 3.974337 8 C px 83 -3.515054 4 C px
Vector 159 Occ=0.000000D+00 E= 1.550030D+00
MO Center= 2.1D+00, -1.0D+00, -2.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.994904 2 C s 107 -12.026744 5 C s
194 -9.388647 8 C s 43 -8.922124 2 C s
198 7.976292 8 C s 78 7.544298 4 C s
111 7.435592 5 C s 82 -6.802071 4 C s
196 -5.914950 8 C py 195 4.632057 8 C px
Vector 160 Occ=0.000000D+00 E= 1.553941D+00
MO Center= 1.8D+00, -5.1D-01, -2.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 9.042571 4 C s 39 -7.830682 2 C s
41 -7.400122 2 C py 136 -7.382820 6 C s
43 7.175281 2 C s 107 6.870757 5 C s
45 6.517720 2 C py 83 6.179859 4 C px
79 -5.949653 4 C px 82 -5.665047 4 C s
Vector 161 Occ=0.000000D+00 E= 1.567011D+00
MO Center= 2.5D+00, -1.0D+00, -2.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 8.201363 7 C s 107 -7.004519 5 C s
138 6.842680 6 C py 78 -5.850022 4 C s
169 -5.610026 7 C s 108 -4.824529 5 C px
194 3.374475 8 C s 111 3.307478 5 C s
109 2.999957 5 C py 166 2.851974 7 C px
Vector 162 Occ=0.000000D+00 E= 1.570722D+00
MO Center= 2.3D+00, -8.4D-01, -3.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 16.256868 5 C s 111 -9.221219 5 C s
78 -7.927217 4 C s 165 -7.585464 7 C s
169 7.568502 7 C s 198 -6.209165 8 C s
39 5.617036 2 C s 109 -4.532438 5 C py
138 -4.198385 6 C py 80 3.952292 4 C py
Vector 163 Occ=0.000000D+00 E= 1.584966D+00
MO Center= 2.6D+00, -1.2D+00, -3.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.724246 6 C s 226 -7.454157 9 S s
112 6.619833 5 C px 113 6.413862 5 C py
41 -6.250192 2 C py 108 -6.218243 5 C px
79 -6.035581 4 C px 45 5.813325 2 C py
199 -5.431860 8 C px 140 5.142424 6 C s
Vector 164 Occ=0.000000D+00 E= 1.589510D+00
MO Center= 2.3D+00, -1.2D+00, -2.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.319526 2 C s 194 -7.797106 8 C s
43 6.661059 2 C s 136 6.489965 6 C s
111 -6.140730 5 C s 78 -5.313773 4 C s
170 4.945349 7 C px 107 -4.395499 5 C s
200 -4.356642 8 C py 166 -4.241242 7 C px
Vector 165 Occ=0.000000D+00 E= 1.603326D+00
MO Center= 2.0D+00, -2.9D-01, -2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 11.493303 4 C s 165 9.446306 7 C s
107 -9.080687 5 C s 108 8.072685 5 C px
39 -7.810099 2 C s 79 7.203196 4 C px
198 6.856370 8 C s 82 -5.880249 4 C s
136 -5.091253 6 C s 138 -5.059930 6 C py
Vector 166 Occ=0.000000D+00 E= 1.622755D+00
MO Center= 1.6D+00, -8.6D-01, -2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 16.163835 8 C s 111 -10.271144 5 C s
82 9.378540 4 C s 198 -9.185872 8 C s
43 8.030994 2 C s 165 -6.241510 7 C s
136 -6.193747 6 C s 140 -5.785089 6 C s
169 5.700559 7 C s 200 -5.502552 8 C py
Vector 167 Occ=0.000000D+00 E= 1.650372D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.289579 1 O s 258 2.269448 10 H px
253 -2.163572 10 H s 252 -1.615136 10 H s
14 1.004233 1 O s 7 0.792649 1 O px
15 0.645505 1 O px 11 0.605651 1 O px
260 -0.367031 10 H pz 6 0.339319 1 O s
Vector 168 Occ=0.000000D+00 E= 1.675397D+00
MO Center= 2.2D+00, -1.0D+00, -3.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 18.345883 5 C s 165 13.971065 7 C s
78 -13.223659 4 C s 39 12.599128 2 C s
136 -11.149729 6 C s 199 -5.485093 8 C px
137 5.021773 6 C px 111 -4.756156 5 C s
80 4.724744 4 C py 169 4.740318 7 C s
Vector 169 Occ=0.000000D+00 E= 1.712390D+00
MO Center= 2.6D+00, -4.5D-02, -9.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -16.662780 7 C s 136 16.522678 6 C s
194 12.362492 8 C s 107 -10.586145 5 C s
78 9.154455 4 C s 39 -8.796885 2 C s
198 -7.392050 8 C s 219 -6.607230 9 S s
113 6.301931 5 C py 82 6.260328 4 C s
Vector 170 Occ=0.000000D+00 E= 1.718565D+00
MO Center= 2.1D+00, -6.7D-01, -5.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 13.257335 6 C s 165 -12.980001 7 C s
194 11.898787 8 C s 169 7.523806 7 C s
78 5.909503 4 C s 39 -5.824943 2 C s
43 -5.851485 2 C s 107 -5.713845 5 C s
198 -5.119250 8 C s 84 -4.247004 4 C py
Vector 171 Occ=0.000000D+00 E= 1.729848D+00
MO Center= 1.0D+00, -9.6D-01, -2.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.463028 2 C s 198 -20.310570 8 C s
111 -16.860084 5 C s 39 -16.673707 2 C s
112 15.144806 5 C px 194 12.556631 8 C s
44 9.886294 2 C px 140 8.908417 6 C s
82 8.777507 4 C s 78 8.507028 4 C s
Vector 172 Occ=0.000000D+00 E= 1.738351D+00
MO Center= 2.9D+00, 6.4D-01, -3.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -13.285409 6 C s 107 13.201589 5 C s
194 -11.617098 8 C s 165 11.312547 7 C s
219 -9.996289 9 S s 198 -9.811773 8 C s
112 9.658688 5 C px 78 -9.527838 4 C s
142 -8.136187 6 C py 43 7.942864 2 C s
Vector 173 Occ=0.000000D+00 E= 1.746833D+00
MO Center= 1.8D+00, -4.5D-01, -2.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 30.167748 7 C s 111 -14.292714 5 C s
78 -13.695048 4 C s 198 -11.544876 8 C s
82 8.241880 4 C s 84 -8.253592 4 C py
113 7.064604 5 C py 142 6.911807 6 C py
43 -6.845344 2 C s 165 -6.634001 7 C s
Vector 174 Occ=0.000000D+00 E= 1.799895D+00
MO Center= 2.1D+00, -8.8D-01, -2.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -2.920813 6 C dyz 57 2.806007 2 C dyz
123 2.501266 5 C dxz 210 -2.502024 8 C dxz
181 -2.333693 7 C dxz 94 2.316164 4 C dxz
183 -1.541750 7 C dyz 212 1.506945 8 C dyz
125 -1.407375 5 C dyz 96 1.390637 4 C dyz
Vector 175 Occ=0.000000D+00 E= 1.865452D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.830121 1 O dyy 29 -0.807420 1 O dzz
28 -0.483833 1 O dyz 26 -0.275385 1 O dxz
25 -0.029384 1 O dxy
Vector 176 Occ=0.000000D+00 E= 1.865452D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.637404 1 O dyz 25 0.278982 1 O dxy
29 -0.242711 1 O dzz 27 0.241058 1 O dyy
26 -0.030314 1 O dxz
Vector 177 Occ=0.000000D+00 E= 1.869463D+00
MO Center= 2.5D+00, -1.2D+00, -3.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 9.915678 6 C s 199 -9.088197 8 C px
198 -8.917118 8 C s 194 8.149864 8 C s
142 -7.985659 6 C py 45 7.072888 2 C py
111 -6.814982 5 C s 43 5.986653 2 C s
170 -5.841279 7 C px 83 5.182514 4 C px
Vector 178 Occ=0.000000D+00 E= 1.894454D+00
MO Center= 2.3D+00, -9.5D-01, -3.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.449284 6 C s 140 -5.479737 6 C s
167 -3.748159 7 C py 200 -3.568784 8 C py
165 -3.531900 7 C s 82 3.497303 4 C s
39 -3.461223 2 C s 138 -3.453376 6 C py
170 3.316285 7 C px 199 3.020355 8 C px
Vector 179 Occ=0.000000D+00 E= 1.917238D+00
MO Center= 2.7D+00, 5.3D-01, -3.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -4.591860 6 C s 39 4.325681 2 C s
82 -3.544558 4 C s 272 3.463892 12 H s
45 2.490878 2 C py 60 -2.490822 3 H s
150 -2.481594 6 C dxx 198 2.390966 8 C s
44 -2.302502 2 C px 140 2.291043 6 C s
Vector 180 Occ=0.000000D+00 E= 1.958308D+00
MO Center= 2.7D+00, 5.2D-01, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.715697 2 C s 82 6.485179 4 C s
198 -4.853090 8 C s 111 -4.142839 5 C s
200 -3.838370 8 C py 60 -3.642104 3 H s
45 -3.507142 2 C py 140 -3.207979 6 C s
53 3.035348 2 C dxx 272 2.999680 12 H s
Vector 181 Occ=0.000000D+00 E= 1.987513D+00
MO Center= 3.4D+00, 1.9D+00, -4.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 3.605933 9 S pz 226 3.164654 9 S s
136 -2.389328 6 C s 78 -2.225193 4 C s
107 2.225212 5 C s 292 -2.044264 14 H s
113 -1.895952 5 C py 232 -1.870551 9 S pz
250 1.587698 9 S dzz 238 -1.558653 9 S pz
Vector 182 Occ=0.000000D+00 E= 2.092184D+00
MO Center= 2.3D+00, 5.2D-01, -3.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 7.873366 4 C s 108 7.221103 5 C px
79 5.357594 4 C px 138 -4.249629 6 C py
39 -3.896815 2 C s 107 -3.791348 5 C s
93 3.549120 4 C dxy 122 3.105001 5 C dxy
111 -2.838242 5 C s 40 -2.609690 2 C px
Vector 183 Occ=0.000000D+00 E= 2.122836D+00
MO Center= 2.9D+00, 5.1D-01, -3.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.074810 8 C s 109 -4.280689 5 C py
136 -3.865162 6 C s 107 3.735090 5 C s
142 3.370990 6 C py 140 -3.243666 6 C s
138 -3.031622 6 C py 153 -2.934938 6 C dyy
121 2.707979 5 C dxx 226 -2.637067 9 S s
Vector 184 Occ=0.000000D+00 E= 2.155230D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.943806 1 O dxz 260 -0.845969 10 H pz
13 0.495703 1 O pz 24 0.323676 1 O dxx
29 -0.322817 1 O dzz 258 -0.137209 10 H px
11 0.080365 1 O px 28 -0.063531 1 O dyz
257 0.063043 10 H pz 9 -0.043217 1 O pz
Vector 185 Occ=0.000000D+00 E= 2.155230D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.019803 1 O dxy 259 -0.856664 10 H py
12 0.501966 1 O py 28 -0.325755 1 O dyz
256 0.063839 10 H py 27 -0.059483 1 O dyy
24 0.053241 1 O dxx 26 -0.047225 1 O dxz
8 -0.043765 1 O py 4 -0.025457 1 O py
Vector 186 Occ=0.000000D+00 E= 2.160894D+00
MO Center= 1.4D+00, -1.2D-01, -2.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.315435 4 C dxy 78 6.931688 4 C s
122 6.298451 5 C dxy 54 5.165755 2 C dxy
262 4.184899 11 H s 41 -4.024941 2 C py
107 -3.992907 5 C s 80 -3.359152 4 C py
138 3.301142 6 C py 198 -3.301912 8 C s
Vector 187 Occ=0.000000D+00 E= 2.187798D+00
MO Center= 1.8D+00, -9.5D-02, -2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.720315 2 C s 43 5.120788 2 C s
262 4.329655 11 H s 92 -4.154696 4 C dxx
78 -3.774264 4 C s 111 -3.530690 5 C s
56 3.466425 2 C dyy 93 3.227020 4 C dxy
74 -3.162880 4 C s 122 3.163983 5 C dxy
Vector 188 Occ=0.000000D+00 E= 2.207481D+00
MO Center= 1.9D+00, -1.3D+00, -2.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.598323 7 C s 195 -4.221148 8 C px
93 3.668612 4 C dxy 262 3.578504 11 H s
136 -3.105593 6 C s 39 -2.937923 2 C s
208 2.885145 8 C dxx 41 2.768701 2 C py
180 2.697704 7 C dxy 169 2.655032 7 C s
Vector 189 Occ=0.000000D+00 E= 2.249221D+00
MO Center= 2.2D+00, -1.3D+00, -3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 6.333827 8 C dxy 180 5.827452 7 C dxy
208 -5.203791 8 C dxx 56 5.147745 2 C dyy
93 -5.166042 4 C dxy 153 -4.964743 6 C dyy
179 4.406093 7 C dxx 122 -4.283284 5 C dxy
161 3.934860 7 C s 262 -3.434448 11 H s
Vector 190 Occ=0.000000D+00 E= 2.362521D+00
MO Center= 3.1D+00, 1.4D+00, -4.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.712921 4 C dyy 78 -4.559085 4 C s
74 4.523472 4 C s 198 4.474114 8 C s
262 -4.107748 11 H s 107 3.778385 5 C s
35 -3.407985 2 C s 124 -3.357420 5 C dyy
53 -3.184338 2 C dxx 39 3.165975 2 C s
Vector 191 Occ=0.000000D+00 E= 2.373040D+00
MO Center= 3.1D+00, 1.5D+00, -4.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.400070 8 C s 74 4.008777 4 C s
95 4.025932 4 C dyy 136 -3.790549 6 C s
107 3.664040 5 C s 262 -3.502981 11 H s
78 -3.425428 4 C s 35 -2.995405 2 C s
121 -2.863695 5 C dxx 39 2.814651 2 C s
Vector 192 Occ=0.000000D+00 E= 2.419386D+00
MO Center= 3.3D+00, 1.9D+00, -4.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.502382 5 C s 262 -2.624098 11 H s
95 2.517954 4 C dyy 53 -2.488924 2 C dxx
74 2.476816 4 C s 219 -2.228644 9 S s
60 2.145632 3 H s 35 -2.037253 2 C s
165 -1.742486 7 C s 93 -1.628196 4 C dxy
Vector 193 Occ=0.000000D+00 E= 2.503216D+00
MO Center= 2.4D+00, 2.8D-01, -3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 8.881254 2 C dxx 60 -8.212586 3 H s
35 5.827316 2 C s 282 5.670238 13 H s
211 -5.473274 8 C dyy 262 5.287966 11 H s
95 -4.698764 4 C dyy 39 -4.490853 2 C s
93 3.895273 4 C dxy 190 -3.890942 8 C s
Vector 194 Occ=0.000000D+00 E= 2.523281D+00
MO Center= 3.3D+00, 1.8D+00, -3.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 8.303408 4 C s 39 -5.206976 2 C s
108 4.472560 5 C px 140 -3.752388 6 C s
111 -3.384482 5 C s 82 3.263587 4 C s
142 3.120107 6 C py 53 2.985612 2 C dxx
107 -2.663739 5 C s 79 2.576705 4 C px
Vector 195 Occ=0.000000D+00 E= 2.529680D+00
MO Center= 2.9D+00, 1.0D+00, -3.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -5.859859 2 C dxx 60 5.544554 3 H s
39 5.418525 2 C s 136 5.256157 6 C s
282 -4.485896 13 H s 78 -4.382525 4 C s
211 3.962766 8 C dyy 150 -3.507206 6 C dxx
209 3.519059 8 C dxy 35 -3.345230 2 C s
Vector 196 Occ=0.000000D+00 E= 2.543287D+00
MO Center= -1.5D+01, -4.6D-01, 1.9D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.216205 10 H s 10 -5.519463 1 O s
11 -3.758026 1 O px 258 -2.709101 10 H px
253 -1.967423 10 H s 14 1.591086 1 O s
24 -1.506595 1 O dxx 15 1.051446 1 O px
251 -0.859954 10 H s 26 0.678358 1 O dxz
Vector 197 Occ=0.000000D+00 E= 2.685969D+00
MO Center= 3.1D+00, 1.3D+00, -3.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.357325 5 C s 169 -4.048076 7 C s
43 -3.574557 2 C s 107 -3.343284 5 C s
109 -3.058722 5 C py 93 2.935204 4 C dxy
83 -2.737160 4 C px 262 2.528485 11 H s
234 -2.277702 9 S py 142 -2.109401 6 C py
Vector 198 Occ=0.000000D+00 E= 2.826642D+00
MO Center= 2.7D+00, 7.7D-01, 1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.890146 5 C s 198 -3.289644 8 C s
219 -3.250351 9 S s 142 -2.557376 6 C py
113 2.483278 5 C py 43 -2.453320 2 C s
292 2.401724 14 H s 84 -2.388482 4 C py
169 -1.928670 7 C s 83 -1.851581 4 C px
Vector 199 Occ=0.000000D+00 E= 2.859818D+00
MO Center= 2.6D+00, 5.1D-01, 1.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.412461 5 C s 43 -3.474178 2 C s
198 -3.406195 8 C s 169 -3.121646 7 C s
142 -2.992766 6 C py 219 -2.859420 9 S s
292 2.715399 14 H s 83 -2.660064 4 C px
84 -2.593341 4 C py 45 -2.105806 2 C py
Vector 200 Occ=0.000000D+00 E= 2.938895D+00
MO Center= -1.5D+01, -4.7D-01, 1.9D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.148866 1 O s 27 -1.392140 1 O dyy
29 -1.355222 1 O dzz 251 -1.226425 10 H s
11 1.213295 1 O px 253 -1.030924 10 H s
258 0.652387 10 H px 14 -0.522421 1 O s
6 -0.501835 1 O s 26 -0.472208 1 O dxz
Vector 201 Occ=0.000000D+00 E= 2.997096D+00
MO Center= 2.0D+00, -9.3D-01, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.969023 5 C s 169 -0.970569 7 C s
135 0.930084 6 C pz 38 -0.898251 2 C pz
193 -0.889858 8 C pz 43 -0.884403 2 C s
142 -0.826941 6 C py 198 -0.821255 8 C s
83 -0.769628 4 C px 131 -0.705424 6 C pz
Vector 202 Occ=0.000000D+00 E= 3.005507D+00
MO Center= 1.4D+00, -5.9D-01, -2.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.236229 4 C pz 193 -0.980086 8 C pz
73 -0.908490 4 C pz 189 0.733769 8 C pz
57 -0.694860 2 C dyz 123 0.520224 5 C dxz
38 0.499518 2 C pz 111 0.458584 5 C s
135 -0.416853 6 C pz 43 -0.395430 2 C s
Vector 203 Occ=0.000000D+00 E= 3.028803D+00
MO Center= 2.2D+00, -4.5D-01, -2.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.401135 5 C s 43 -1.496099 2 C s
142 -1.168144 6 C py 198 -1.119757 8 C s
169 -1.081786 7 C s 135 -1.004927 6 C pz
107 -0.934355 5 C s 38 -0.909860 2 C pz
83 -0.893152 4 C px 84 -0.872716 4 C py
Vector 204 Occ=0.000000D+00 E= 3.040446D+00
MO Center= 6.6D-01, -9.3D-01, -1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.687695 3 H s 43 3.909368 2 C s
40 3.039253 2 C px 282 2.521091 13 H s
226 -2.485018 9 S s 198 2.299695 8 C s
109 1.993866 5 C py 53 -1.868702 2 C dxx
39 1.661452 2 C s 262 1.655238 11 H s
Vector 205 Occ=0.000000D+00 E= 3.054023D+00
MO Center= 2.5D+00, -9.5D-01, -3.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.855270 5 C s 43 -1.665316 2 C s
198 -1.606405 8 C s 169 -1.321145 7 C s
164 -1.264262 7 C pz 142 -1.233779 6 C py
83 -1.224242 4 C px 84 -1.201196 4 C py
107 -1.127040 5 C s 106 1.037177 5 C pz
Vector 206 Occ=0.000000D+00 E= 3.163208D+00
MO Center= 2.1D+00, -3.7D-01, -3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.754627 11 H s 78 4.265578 4 C s
80 -4.215478 4 C py 272 -3.666304 12 H s
39 -3.033908 2 C s 165 2.645639 7 C s
79 2.580976 4 C px 137 2.404387 6 C px
132 2.325002 6 C s 107 -2.191123 5 C s
Vector 207 Occ=0.000000D+00 E= 3.207280D+00
MO Center= 2.4D+00, -1.2D+00, -3.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.343724 6 C s 137 -3.966691 6 C px
282 -3.696204 13 H s 272 3.663970 12 H s
198 -3.559845 8 C s 194 -3.187349 8 C s
82 3.169676 4 C s 107 -3.165003 5 C s
43 3.059993 2 C s 196 -3.060238 8 C py
Vector 208 Occ=0.000000D+00 E= 3.220207D+00
MO Center= 2.0D+00, -6.6D-01, -2.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.062769 6 C s 140 3.214728 6 C s
107 -3.137001 5 C s 137 -2.992088 6 C px
272 2.984121 12 H s 282 -2.755340 13 H s
142 -2.211688 6 C py 196 -2.222688 8 C py
194 -2.117160 8 C s 82 -2.066119 4 C s
Vector 209 Occ=0.000000D+00 E= 3.254240D+00
MO Center= 1.8D+00, -6.9D-01, -2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.455390 5 C s 198 -1.051400 8 C s
113 0.897784 5 C py 142 -0.856605 6 C py
49 -0.805518 2 C dxz 194 -0.792353 8 C s
90 0.678715 4 C dyz 226 -0.642666 9 S s
107 -0.629567 5 C s 96 -0.619823 4 C dyz
Vector 210 Occ=0.000000D+00 E= 3.275185D+00
MO Center= 1.9D+00, -6.5D-01, -2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.859241 2 C dyz 117 0.773873 5 C dxz
88 -0.755361 4 C dxz 148 0.740351 6 C dyz
198 -0.625434 8 C s 204 0.603575 8 C dxz
175 -0.536634 7 C dxz 111 0.518906 5 C s
82 0.474456 4 C s 57 -0.446584 2 C dyz
Vector 211 Occ=0.000000D+00 E= 3.326494D+00
MO Center= 2.2D+00, -1.0D+00, -2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.378463 5 C s 164 1.009564 7 C pz
106 0.806135 5 C pz 55 0.754819 2 C dxz
193 -0.754605 8 C pz 194 -0.733175 8 C s
77 -0.691973 4 C pz 160 -0.694867 7 C pz
135 -0.662635 6 C pz 43 -0.656162 2 C s
Vector 212 Occ=0.000000D+00 E= 3.353950D+00
MO Center= 1.9D+00, -6.2D-01, -2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 8.890852 4 C s 39 -5.839037 2 C s
194 4.287792 8 C s 40 -3.997529 2 C px
107 -3.722401 5 C s 136 3.407874 6 C s
80 -3.357525 4 C py 226 -2.763288 9 S s
60 -2.488068 3 H s 113 2.219278 5 C py
Vector 213 Occ=0.000000D+00 E= 3.376275D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.601003 1 O s 24 -2.367746 1 O dxx
14 -1.959496 1 O s 29 -1.898195 1 O dzz
27 -1.886002 1 O dyy 253 0.910990 10 H s
251 0.775818 10 H s 252 -0.541913 10 H s
6 -0.476411 1 O s 2 -0.354613 1 O s
Vector 214 Occ=0.000000D+00 E= 3.389831D+00
MO Center= 1.9D+00, -5.7D-01, -2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.965633 4 C s 39 -3.441047 2 C s
165 -2.083879 7 C s 80 -2.047048 4 C py
198 2.036328 8 C s 136 1.806351 6 C s
226 -1.726707 9 S s 74 -1.674489 4 C s
82 -1.655674 4 C s 111 -1.634965 5 C s
Vector 215 Occ=0.000000D+00 E= 3.449073D+00
MO Center= 2.1D+00, -9.3D-01, -2.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.549029 8 C s 198 -4.141286 8 C s
107 -4.039384 5 C s 82 3.487802 4 C s
39 -3.333125 2 C s 78 2.874630 4 C s
136 2.670012 6 C s 79 2.572934 4 C px
153 -2.488730 6 C dyy 190 -2.268892 8 C s
Vector 216 Occ=0.000000D+00 E= 3.466822D+00
MO Center= 2.1D+00, -7.9D-01, -2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.095748 2 C s 272 2.407757 12 H s
40 2.151683 2 C px 194 -2.103434 8 C s
282 -2.020406 13 H s 78 -1.988063 4 C s
80 1.892213 4 C py 138 -1.844775 6 C py
137 -1.788841 6 C px 107 -1.757669 5 C s
Vector 217 Occ=0.000000D+00 E= 3.488084D+00
MO Center= 1.9D+00, -5.5D-01, -2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.654534 2 C s 194 -3.459938 8 C s
136 -3.399013 6 C s 40 3.250333 2 C px
196 -2.737919 8 C py 108 2.567049 5 C px
80 2.534971 4 C py 35 -2.421943 2 C s
262 -2.155939 11 H s 282 -2.136022 13 H s
Vector 218 Occ=0.000000D+00 E= 3.506241D+00
MO Center= 1.8D+00, -3.2D-01, -2.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.102131 5 C s 39 3.620861 2 C s
169 2.487370 7 C s 43 -2.235684 2 C s
180 -1.799506 7 C dxy 151 -1.705820 6 C dxy
209 -1.695632 8 C dxy 103 -1.605688 5 C s
137 1.566011 6 C px 82 -1.490509 4 C s
Vector 219 Occ=0.000000D+00 E= 3.510430D+00
MO Center= 2.1D+00, -1.1D+00, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.810797 2 C dxz 177 0.790337 7 C dyz
49 -0.785657 2 C dxz 146 -0.762271 6 C dxz
210 -0.744527 8 C dxz 39 0.739731 2 C s
111 -0.702324 5 C s 107 0.698147 5 C s
204 0.616644 8 C dxz 152 0.589890 6 C dxz
Vector 220 Occ=0.000000D+00 E= 3.519152D+00
MO Center= 1.8D+00, -4.0D-01, -2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.032236 5 C s 96 0.840341 4 C dyz
51 0.786974 2 C dyz 117 -0.790483 5 C dxz
206 -0.776200 8 C dyz 57 -0.723070 2 C dyz
169 0.700820 7 C s 90 -0.687110 4 C dyz
43 -0.680556 2 C s 123 0.653440 5 C dxz
Vector 221 Occ=0.000000D+00 E= 3.539973D+00
MO Center= 1.8D+00, -7.3D-01, -2.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.530689 5 C s 165 -3.041147 7 C s
79 -2.508242 4 C px 109 -2.457004 5 C py
169 -2.335818 7 C s 194 -2.271040 8 C s
282 2.162219 13 H s 80 2.102421 4 C py
43 1.920268 2 C s 35 1.887801 2 C s
Vector 222 Occ=0.000000D+00 E= 3.553864D+00
MO Center= 2.0D+00, -1.0D+00, -2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.309224 5 C s 194 -3.081118 8 C s
111 -2.965722 5 C s 43 1.997386 2 C s
44 1.963271 2 C px 40 1.840782 2 C px
39 1.702055 2 C s 199 -1.633399 8 C px
138 -1.383602 6 C py 112 1.365067 5 C px
Vector 223 Occ=0.000000D+00 E= 3.560893D+00
MO Center= 1.9D+00, -9.7D-01, -2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.794496 5 C s 194 -4.010537 8 C s
44 2.227315 2 C px 40 2.177780 2 C px
79 -1.976505 4 C px 39 1.895251 2 C s
78 -1.813709 4 C s 112 1.691152 5 C px
199 -1.598289 8 C px 61 1.416320 3 H s
Vector 224 Occ=0.000000D+00 E= 3.585971D+00
MO Center= 1.7D+00, -6.0D-01, -2.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.932532 2 C s 136 -5.210152 6 C s
111 4.586613 5 C s 78 -3.977747 4 C s
107 3.932962 5 C s 80 3.263837 4 C py
109 -2.634179 5 C py 169 -2.642955 7 C s
43 -2.612580 2 C s 262 -2.165269 11 H s
Vector 225 Occ=0.000000D+00 E= 3.594307D+00
MO Center= 2.1D+00, -6.3D-01, -2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.350108 6 C s 111 -3.921296 5 C s
39 -3.466963 2 C s 43 2.616245 2 C s
78 2.603638 4 C s 109 2.265288 5 C py
107 -2.069161 5 C s 80 -2.037169 4 C py
169 1.954577 7 C s 137 -1.737667 6 C px
Vector 226 Occ=0.000000D+00 E= 3.654435D+00
MO Center= 2.1D+00, -2.1D-01, -2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 6.713519 4 C s 39 -3.652264 2 C s
74 -3.615453 4 C s 107 -2.765240 5 C s
60 -2.472494 3 H s 194 2.334875 8 C s
262 2.344680 11 H s 35 2.184372 2 C s
198 2.165968 8 C s 40 -2.152072 2 C px
Vector 227 Occ=0.000000D+00 E= 3.692853D+00
MO Center= 2.0D+00, -7.5D-01, -2.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.943934 8 C s 39 -7.547710 2 C s
78 6.971405 4 C s 165 -6.855929 7 C s
40 -5.039170 2 C px 169 4.627885 7 C s
60 -3.543147 3 H s 107 -3.464832 5 C s
80 -3.247631 4 C py 35 3.035875 2 C s
Vector 228 Occ=0.000000D+00 E= 3.714424D+00
MO Center= 1.9D+00, -1.1D+00, -2.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.668530 2 C s 78 -4.633100 4 C s
198 -4.112629 8 C s 107 3.343554 5 C s
111 -3.281526 5 C s 165 3.206300 7 C s
40 3.068031 2 C px 195 -2.576192 8 C px
112 2.557435 5 C px 82 2.332847 4 C s
Vector 229 Occ=0.000000D+00 E= 3.752045D+00
MO Center= 1.9D+00, -4.5D-01, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.965420 5 C dxz 117 -0.946028 5 C dxz
51 0.890008 2 C dyz 57 -0.820928 2 C dyz
81 0.789009 4 C pz 177 -0.769760 7 C dyz
96 -0.730533 4 C dyz 90 0.659265 4 C dyz
183 0.612758 7 C dyz 165 0.556336 7 C s
Vector 230 Occ=0.000000D+00 E= 3.771075D+00
MO Center= 1.9D+00, -1.1D+00, -2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.091891 2 C dxz 212 -1.019391 8 C dyz
206 0.905906 8 C dyz 49 -0.868774 2 C dxz
197 -0.833019 8 C pz 125 0.776454 5 C dyz
152 -0.756942 6 C dxz 119 -0.732192 5 C dyz
42 0.699716 2 C pz 146 0.651421 6 C dxz
Vector 231 Occ=0.000000D+00 E= 3.784027D+00
MO Center= 1.7D+00, -7.7D-01, -2.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.008880 4 C dyz 175 -0.923006 7 C dxz
78 0.878945 4 C s 43 -0.873854 2 C s
90 -0.843449 4 C dyz 111 0.772747 5 C s
181 0.743265 7 C dxz 226 0.738267 9 S s
42 0.712459 2 C pz 212 -0.697611 8 C dyz
Vector 232 Occ=0.000000D+00 E= 3.790677D+00
MO Center= 2.0D+00, -5.5D-01, -2.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 4.219562 7 C s 136 -3.622743 6 C s
194 -3.212027 8 C s 39 3.055022 2 C s
169 -2.859906 7 C s 107 2.823904 5 C s
262 -2.627512 11 H s 272 -2.496462 12 H s
113 -2.478830 5 C py 226 2.471487 9 S s
Vector 233 Occ=0.000000D+00 E= 3.809848D+00
MO Center= 2.1D+00, -1.0D+00, -2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 10.638846 4 C s 39 -8.362126 2 C s
107 -7.574574 5 C s 165 -6.564740 7 C s
136 5.076743 6 C s 194 4.444441 8 C s
40 -3.831219 2 C px 161 3.765835 7 C s
80 -3.737649 4 C py 109 3.180648 5 C py
Vector 234 Occ=0.000000D+00 E= 3.820930D+00
MO Center= 2.4D+00, -9.2D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.061591 6 C dyz 154 -1.052993 6 C dyz
177 0.952181 7 C dyz 43 0.925225 2 C s
125 -0.917047 5 C dyz 119 0.836618 5 C dyz
183 -0.790769 7 C dyz 39 -0.775208 2 C s
60 0.771958 3 H s 210 0.770213 8 C dxz
Vector 235 Occ=0.000000D+00 E= 3.832415D+00
MO Center= 1.7D+00, -8.7D-01, -2.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.017319 5 C s 169 -4.819170 7 C s
43 4.406985 2 C s 78 -4.181145 4 C s
199 4.140545 8 C px 60 3.463227 3 H s
35 -3.169775 2 C s 282 -3.125695 13 H s
53 -3.017452 2 C dxx 45 -2.838181 2 C py
Vector 236 Occ=0.000000D+00 E= 3.870096D+00
MO Center= 2.2D+00, -5.4D-01, -2.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.435494 2 C dxz 125 -1.332280 5 C dyz
152 1.300291 6 C dxz 78 1.138722 4 C s
96 1.141752 4 C dyz 165 -1.094525 7 C s
39 -1.055255 2 C s 219 1.056821 9 S s
183 1.008201 7 C dyz 94 -0.998631 4 C dxz
Vector 237 Occ=0.000000D+00 E= 3.892956D+00
MO Center= 2.4D+00, -8.0D-01, -1.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 17.412888 7 C s 194 -13.238925 8 C s
78 -11.352599 4 C s 107 11.317170 5 C s
136 -11.112565 6 C s 39 10.037690 2 C s
40 5.541077 2 C px 137 4.847659 6 C px
167 4.270585 7 C py 196 -4.188188 8 C py
Vector 238 Occ=0.000000D+00 E= 3.901035D+00
MO Center= 2.4D+00, 3.1D-02, -9.7D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 4.485390 7 C s 78 -4.020925 4 C s
82 3.593477 4 C s 43 3.571980 2 C s
107 3.405668 5 C s 169 -3.267122 7 C s
209 -3.041092 8 C dxy 45 -2.785088 2 C py
136 -2.239294 6 C s 199 2.244263 8 C px
Vector 239 Occ=0.000000D+00 E= 3.929145D+00
MO Center= 2.8D+00, 5.4D-01, 2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 6.263168 4 C s 165 -5.756146 7 C s
107 -5.442697 5 C s 136 3.739145 6 C s
43 3.314566 2 C s 219 -3.331077 9 S s
39 -3.238613 2 C s 112 3.115904 5 C px
194 2.823968 8 C s 198 -2.498371 8 C s
Vector 240 Occ=0.000000D+00 E= 3.946267D+00
MO Center= 2.5D+00, -6.3D-02, -1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.551712 6 C s 107 -4.568219 5 C s
165 -4.199118 7 C s 194 3.521697 8 C s
198 -3.376342 8 C s 109 3.104277 5 C py
219 -3.081023 9 S s 43 2.438293 2 C s
82 2.429955 4 C s 39 -2.342405 2 C s
Vector 241 Occ=0.000000D+00 E= 3.959795D+00
MO Center= 2.8D+00, 5.7D-01, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.525810 6 C s 109 2.256727 5 C py
138 2.076150 6 C py 107 -1.967645 5 C s
194 1.962948 8 C s 219 -1.889229 9 S s
108 -1.793001 5 C px 198 -1.795677 8 C s
82 1.613500 4 C s 165 -1.516293 7 C s
Vector 242 Occ=0.000000D+00 E= 3.977472D+00
MO Center= 2.4D+00, -1.2D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.609315 8 C s 219 3.392199 9 S s
136 2.939190 6 C s 43 2.688390 2 C s
111 -2.575363 5 C s 41 -2.500877 2 C py
108 -2.320921 5 C px 82 -2.153406 4 C s
218 2.082012 9 S s 170 1.974586 7 C px
Vector 243 Occ=0.000000D+00 E= 4.058795D+00
MO Center= 3.1D+00, 1.3D+00, 3.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.881135 7 C s 39 3.279587 2 C s
109 -3.185620 5 C py 136 -3.153201 6 C s
78 -3.124077 4 C s 194 -3.004334 8 C s
107 2.936856 5 C s 80 2.828444 4 C py
111 -2.841526 5 C s 140 -2.298364 6 C s
Vector 244 Occ=0.000000D+00 E= 4.076397D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 1.207000 10 H pz 260 -0.641487 10 H pz
26 -0.319724 1 O dxz 255 0.200126 10 H px
256 0.167509 10 H py 5 -0.153962 1 O pz
9 0.146896 1 O pz 17 0.125113 1 O pz
258 -0.106362 10 H px 259 -0.089026 10 H py
Vector 245 Occ=0.000000D+00 E= 4.076397D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.222953 10 H py 259 -0.649966 10 H py
25 -0.332810 1 O dxy 257 -0.171102 10 H pz
4 -0.155997 1 O py 8 0.148837 1 O py
16 0.126767 1 O py 260 0.090936 10 H pz
19 0.064711 1 O dxy 28 0.052462 1 O dyz
Vector 246 Occ=0.000000D+00 E= 4.082330D+00
MO Center= 2.1D+00, -5.3D-01, -1.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 5.334323 6 C s 45 4.820058 2 C py
199 -4.627006 8 C px 82 -4.305184 4 C s
138 3.533205 6 C py 54 -3.388181 2 C dxy
170 -3.292131 7 C px 142 -2.989960 6 C py
83 2.740225 4 C px 166 2.714036 7 C px
Vector 247 Occ=0.000000D+00 E= 4.140173D+00
MO Center= 5.2D-01, -7.4D-01, -1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.156377 4 C dxy 165 1.007578 7 C s
65 0.814892 3 H pz 136 -0.817975 6 C s
55 -0.733188 2 C dxz 49 0.720026 2 C dxz
107 0.722093 5 C s 122 0.714710 5 C dxy
68 -0.660005 3 H pz 262 0.638780 11 H s
Vector 248 Occ=0.000000D+00 E= 4.149552D+00
MO Center= 1.6D+00, -7.0D-01, -2.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.465791 4 C dxy 165 4.630573 7 C s
60 -4.011264 3 H s 53 3.987082 2 C dxx
262 3.935365 11 H s 209 -3.758574 8 C dxy
56 -3.645825 2 C dyy 107 3.613454 5 C s
136 -3.457861 6 C s 43 3.153762 2 C s
Vector 249 Occ=0.000000D+00 E= 4.180818D+00
MO Center= 1.4D+00, -2.2D-01, -2.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.837596 11 H pz 96 0.792046 4 C dyz
270 -0.773692 11 H pz 90 -0.693153 4 C dyz
287 -0.599316 13 H pz 165 -0.590177 7 C s
94 -0.500775 4 C dxz 290 0.497629 13 H pz
107 -0.464084 5 C s 206 -0.462680 8 C dyz
Vector 250 Occ=0.000000D+00 E= 4.202491D+00
MO Center= 3.5D+00, -8.3D-01, -4.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 1.020965 12 H pz 280 -0.894943 12 H pz
152 0.850957 6 C dxz 146 -0.793036 6 C dxz
212 0.452269 8 C dyz 139 0.444037 6 C pz
78 -0.424183 4 C s 287 -0.399463 13 H pz
206 -0.390030 8 C dyz 165 0.382061 7 C s
Vector 251 Occ=0.000000D+00 E= 4.208525D+00
MO Center= 4.4D-01, -1.3D+00, -1.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.771867 3 H pz 68 0.743097 3 H pz
287 0.737516 13 H pz 55 0.726828 2 C dxz
290 -0.669044 13 H pz 49 -0.584758 2 C dxz
165 0.577486 7 C s 42 -0.574009 2 C pz
111 -0.573387 5 C s 197 0.526871 8 C pz
Vector 252 Occ=0.000000D+00 E= 4.258873D+00
MO Center= 1.6D+00, -6.7D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -3.004934 6 C s 39 2.977915 2 C s
211 2.930392 8 C dyy 194 -2.895093 8 C s
169 -2.587035 7 C s 190 2.325043 8 C s
53 -2.271675 2 C dxx 198 2.279466 8 C s
282 -2.270729 13 H s 93 2.211809 4 C dxy
Vector 253 Occ=0.000000D+00 E= 4.273045D+00
MO Center= 1.7D+00, -5.1D-01, -2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.884999 2 C s 136 -4.864636 6 C s
60 4.266557 3 H s 53 -4.238612 2 C dxx
107 3.531579 5 C s 35 -3.143677 2 C s
194 -2.855107 8 C s 165 2.545047 7 C s
78 -2.344141 4 C s 132 2.203592 6 C s
Vector 254 Occ=0.000000D+00 E= 4.282729D+00
MO Center= 1.7D+00, -1.0D+00, -2.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 4.751754 4 C s 282 -3.886991 13 H s
194 -3.422061 8 C s 190 3.116763 8 C s
111 3.069075 5 C s 211 3.069855 8 C dyy
198 2.325163 8 C s 107 -2.300034 5 C s
108 2.298884 5 C px 138 -2.196631 6 C py
Vector 255 Occ=0.000000D+00 E= 4.320080D+00
MO Center= 2.2D+00, -3.7D-01, -2.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 10.601128 4 C s 39 -8.124198 2 C s
107 -6.242895 5 C s 194 4.755335 8 C s
272 -4.387104 12 H s 53 4.255954 2 C dxx
74 -4.226840 4 C s 60 -3.781981 3 H s
262 3.611896 11 H s 150 3.533774 6 C dxx
Vector 256 Occ=0.000000D+00 E= 4.360478D+00
MO Center= 3.1D+00, 1.4D+00, 4.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.072036 5 C s 219 -5.052640 9 S s
165 5.013513 7 C s 78 -4.735586 4 C s
218 -4.343505 9 S s 169 -4.214740 7 C s
39 4.098134 2 C s 194 -3.204743 8 C s
74 2.869556 4 C s 142 -2.878130 6 C py
Vector 257 Occ=0.000000D+00 E= 4.413369D+00
MO Center= 2.7D+00, -1.3D-01, -3.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 8.034837 5 C s 78 -4.930417 4 C s
136 -3.960853 6 C s 74 3.480897 4 C s
198 3.450017 8 C s 79 -3.186019 4 C px
132 3.096975 6 C s 124 -2.927862 5 C dyy
95 2.888085 4 C dyy 150 2.585531 6 C dxx
Vector 258 Occ=0.000000D+00 E= 4.428196D+00
MO Center= 1.8D+00, -8.4D-01, -2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.589755 8 C s 39 -4.212179 2 C s
112 -3.588013 5 C px 140 -3.237129 6 C s
142 3.231941 6 C py 107 -3.072704 5 C s
219 2.593842 9 S s 93 -2.474694 4 C dxy
136 2.409567 6 C s 113 -2.324944 5 C py
Vector 259 Occ=0.000000D+00 E= 4.475956D+00
MO Center= -1.5D+01, -4.8D-01, 1.9D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 1.304418 10 H s 255 1.254621 10 H px
252 -0.944891 10 H s 24 0.809383 1 O dxx
11 0.620622 1 O px 14 -0.614143 1 O s
258 -0.572211 10 H px 3 0.498331 1 O px
15 -0.465672 1 O px 26 -0.311206 1 O dxz
Vector 260 Occ=0.000000D+00 E= 4.481196D+00
MO Center= 1.2D+00, 3.9D-02, -1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.421653 2 C py 39 4.207447 2 C s
80 4.175438 4 C py 108 3.823789 5 C px
79 3.793325 4 C px 195 -3.735713 8 C px
136 -3.487594 6 C s 140 -3.444061 6 C s
138 -3.256325 6 C py 262 -3.270932 11 H s
Vector 261 Occ=0.000000D+00 E= 4.520777D+00
MO Center= 1.8D+00, -9.6D-01, -2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.713256 8 C s 194 -6.826596 8 C s
82 -6.091376 4 C s 169 -5.044420 7 C s
39 4.595650 2 C s 111 4.558913 5 C s
165 3.890785 7 C s 107 -3.812498 5 C s
262 -3.016760 11 H s 41 -2.611791 2 C py
Vector 262 Occ=0.000000D+00 E= 4.536505D+00
MO Center= 1.8D+00, -1.3D+00, -2.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -3.860987 7 C s 41 3.746405 2 C py
136 -3.610287 6 C s 199 3.291093 8 C px
196 3.220989 8 C py 138 -3.108036 6 C py
109 -2.770627 5 C py 45 -2.725887 2 C py
195 -2.649360 8 C px 111 2.539752 5 C s
Vector 263 Occ=0.000000D+00 E= 4.587982D+00
MO Center= 2.5D+00, -6.1D-01, -3.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.400779 4 C dxy 43 -5.619696 2 C s
262 4.668477 11 H s 209 -4.237501 8 C dxy
53 4.177719 2 C dxx 39 4.131882 2 C s
60 -4.118494 3 H s 112 -3.730018 5 C px
122 3.529636 5 C dxy 165 -3.315841 7 C s
Vector 264 Occ=0.000000D+00 E= 4.649914D+00
MO Center= 1.7D+00, -5.0D-01, -2.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.790991 3 H s 53 -6.639647 2 C dxx
107 6.085699 5 C s 35 -4.823474 2 C s
262 -4.817740 11 H s 282 -4.613099 13 H s
74 4.418928 4 C s 43 4.117692 2 C s
95 3.976783 4 C dyy 122 3.867976 5 C dxy
Vector 265 Occ=0.000000D+00 E= 4.883245D+00
MO Center= 1.3D+00, -7.1D-01, -2.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 3.127415 12 H s 39 2.825395 2 C s
113 -2.726712 5 C py 136 -2.577135 6 C s
198 2.340525 8 C s 226 2.286009 9 S s
150 -2.197613 6 C dxx 169 -1.911417 7 C s
44 -1.749940 2 C px 78 1.741323 4 C s
Vector 266 Occ=0.000000D+00 E= 4.979187D+00
MO Center= 1.9D+00, -1.1D+00, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.439754 8 C dxy 262 3.285580 11 H s
282 -2.956736 13 H s 93 2.691572 4 C dxy
165 2.308665 7 C s 194 2.164796 8 C s
107 -2.106269 5 C s 103 1.895554 5 C s
124 1.701849 5 C dyy 95 -1.677132 4 C dyy
Vector 267 Occ=0.000000D+00 E= 5.125844D+00
MO Center= 2.1D+00, -6.9D-01, -3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.916445 8 C s 112 -3.114555 5 C px
226 2.979254 9 S s 113 -2.953624 5 C py
82 -2.849347 4 C s 111 2.754028 5 C s
93 -2.706056 4 C dxy 43 -2.497174 2 C s
122 -2.456025 5 C dxy 169 -2.431114 7 C s
Vector 268 Occ=0.000000D+00 E= 5.269255D+00
MO Center= 1.5D+00, -9.4D-01, -2.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.814166 8 C s 111 1.708485 5 C s
199 1.687494 8 C px 200 1.499306 8 C py
134 -1.404306 6 C py 76 -1.333001 4 C py
37 -1.270628 2 C py 192 -1.261216 8 C py
169 -1.236995 7 C s 283 1.238792 13 H s
Vector 269 Occ=0.000000D+00 E= 5.272980D+00
MO Center= 3.0D+00, -5.7D-01, -3.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.631543 2 C s 198 -2.465471 8 C s
141 -2.326578 6 C px 112 1.753395 5 C px
133 1.727577 6 C px 273 1.467512 12 H s
274 1.426013 12 H s 111 -1.411809 5 C s
162 1.399250 7 C px 104 1.376798 5 C px
Vector 270 Occ=0.000000D+00 E= 5.347283D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.485728 1 O pz 5 -1.246651 1 O pz
13 -0.850373 1 O pz 17 0.281243 1 O pz
7 0.242686 1 O px 3 -0.203635 1 O px
257 -0.196574 10 H pz 11 -0.138912 1 O px
260 0.135680 10 H pz 8 0.082034 1 O py
Vector 271 Occ=0.000000D+00 E= 5.347284D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.504782 1 O py 4 -1.262638 1 O py
12 -0.861281 1 O py 16 0.284851 1 O py
256 -0.199096 10 H py 259 0.137419 10 H py
9 -0.087994 1 O pz 5 0.073835 1 O pz
13 0.050364 1 O pz 19 -0.033503 1 O dxy
Vector 272 Occ=0.000000D+00 E= 5.350949D+00
MO Center= 6.3D-01, -8.2D-01, -1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.044350 2 C dxx 95 -3.000522 4 C dyy
60 -2.897382 3 H s 262 2.902312 11 H s
35 2.866158 2 C s 93 2.880201 4 C dxy
211 -2.112344 8 C dyy 74 -1.911223 4 C s
44 -1.887266 2 C px 169 1.780049 7 C s
Vector 273 Occ=0.000000D+00 E= 5.422502D+00
MO Center= 1.8D+00, -7.3D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.703499 2 C dxy 37 2.576614 2 C py
75 2.083161 4 C px 104 2.091543 5 C px
134 -1.981862 6 C py 191 -1.767876 8 C px
82 1.721635 4 C s 151 1.720254 6 C dxy
140 -1.704326 6 C s 45 -1.690943 2 C py
Vector 274 Occ=0.000000D+00 E= 6.228384D+00
MO Center= -1.5D+01, -4.6D-01, 1.9D+00, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -2.092080 10 H s 7 1.996399 1 O px
24 1.324809 1 O dxx 3 -1.215286 1 O px
255 0.901710 10 H px 10 0.865109 1 O s
258 0.800312 10 H px 11 0.617078 1 O px
251 -0.565909 10 H s 26 -0.445330 1 O dxz
Vector 275 Occ=0.000000D+00 E= 7.107172D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.386964 1 O dyz 21 -0.677348 1 O dyy
23 0.654224 1 O dzz 28 -0.637593 1 O dyz
27 0.311379 1 O dyy 29 -0.300749 1 O dzz
20 0.252415 1 O dxz 19 0.184429 1 O dxy
26 -0.116036 1 O dxz 25 -0.084782 1 O dxy
Vector 276 Occ=0.000000D+00 E= 7.107172D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.331402 1 O dyz 21 0.699015 1 O dyy
23 -0.687964 1 O dzz 28 -0.612050 1 O dyz
27 -0.321340 1 O dyy 29 0.316260 1 O dzz
19 0.256451 1 O dxy 20 -0.183331 1 O dxz
25 -0.117891 1 O dxy 26 0.084277 1 O dxz
Vector 277 Occ=0.000000D+00 E= 7.259414D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.854904 1 O dxz 26 -1.064110 1 O dxz
18 0.317229 1 O dxx 23 -0.308270 1 O dzz
19 0.295024 1 O dxy 260 0.268668 10 H pz
24 -0.181987 1 O dxx 29 0.176847 1 O dzz
25 -0.169248 1 O dxy 13 -0.161549 1 O pz
Vector 278 Occ=0.000000D+00 E= 7.259414D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.931389 1 O dxy 25 -1.107987 1 O dxy
20 -0.310638 1 O dxz 22 -0.303261 1 O dyz
259 0.272245 10 H py 26 0.178205 1 O dxz
28 0.173974 1 O dyz 12 -0.163701 1 O py
21 -0.056841 1 O dyy 23 0.050060 1 O dzz
Vector 279 Occ=0.000000D+00 E= 7.761846D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.550110 1 O s 252 -2.096565 10 H s
11 1.430097 1 O px 18 -1.156453 1 O dxx
258 1.048995 10 H px 24 0.737333 1 O dxx
27 -0.613604 1 O dyy 29 -0.579413 1 O dzz
21 0.566826 1 O dyy 20 0.557863 1 O dxz
Vector 280 Occ=0.000000D+00 E= 8.771553D+00
MO Center= 1.9D+00, -4.7D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.469500 4 C s 103 3.342743 5 C s
35 3.222399 2 C s 107 2.795001 5 C s
132 2.685505 6 C s 190 2.469864 8 C s
78 2.390161 4 C s 161 2.287962 7 C s
39 2.033603 2 C s 136 1.595741 6 C s
Vector 281 Occ=0.000000D+00 E= 8.908443D+00
MO Center= 1.9D+00, -7.5D-01, -2.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.817957 5 C s 107 -3.607806 5 C s
190 3.580369 8 C s 35 3.543761 2 C s
194 3.156519 8 C s 132 -2.874389 6 C s
39 2.713546 2 C s 136 -1.899915 6 C s
120 1.800521 5 C dzz 115 1.780163 5 C dxx
Vector 282 Occ=0.000000D+00 E= 8.919116D+00
MO Center= 2.2D+00, -1.0D+00, -3.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.729839 7 C s 74 -3.715367 4 C s
132 2.794270 6 C s 136 2.806973 6 C s
165 2.258113 7 C s 39 -2.219150 2 C s
194 2.178240 8 C s 78 -1.945164 4 C s
173 -1.905935 7 C dxx 176 -1.905191 7 C dyy
Vector 283 Occ=0.000000D+00 E= 9.134569D+00
MO Center= 1.9D+00, -5.9D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 8.364174 7 C s 78 -6.872508 4 C s
165 -4.278980 7 C s 39 3.890715 2 C s
107 3.672584 5 C s 111 -3.571898 5 C s
161 -3.402473 7 C s 74 -3.328733 4 C s
82 3.124461 4 C s 198 -3.075530 8 C s
Vector 284 Occ=0.000000D+00 E= 9.163774D+00
MO Center= 2.1D+00, -8.3D-01, -2.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.972880 2 C s 111 -6.621832 5 C s
198 -6.218096 8 C s 136 -5.591440 6 C s
194 5.011096 8 C s 107 4.843301 5 C s
39 -4.632346 2 C s 112 3.834188 5 C px
132 -3.096571 6 C s 140 3.106460 6 C s
Vector 285 Occ=0.000000D+00 E= 9.251379D+00
MO Center= 2.1D+00, -1.1D+00, -2.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.931991 7 C s 194 -6.416599 8 C s
136 -6.127684 6 C s 39 5.802344 2 C s
78 -5.306180 4 C s 107 5.209776 5 C s
198 3.461598 8 C s 161 2.955056 7 C s
169 -2.925978 7 C s 190 -2.448643 8 C s
Vector 286 Occ=0.000000D+00 E= 1.252425D+01
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 5.266689 9 S s 219 4.398353 9 S s
216 -3.193682 9 S s 198 2.799736 8 C s
239 -2.513167 9 S dxx 242 -2.512127 9 S dyy
244 -2.513524 9 S dzz 113 -2.420811 5 C py
112 -2.126259 5 C px 250 -2.035155 9 S dzz
Vector 287 Occ=0.000000D+00 E= 1.756575D+01
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.675099 4 C s 108 1.267305 5 C px
223 -1.242101 9 S px 82 -1.231702 4 C s
220 1.086018 9 S px 43 -1.033199 2 C s
198 0.995711 8 C s 230 0.894670 9 S px
79 0.877774 4 C px 45 0.797008 2 C py
Vector 288 Occ=0.000000D+00 E= 1.760978D+01
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.389422 9 S pz 222 -1.210963 9 S pz
232 -1.027273 9 S pz 235 0.946108 9 S pz
226 0.872306 9 S s 113 -0.528075 5 C py
136 -0.435389 6 C s 238 -0.419661 9 S pz
292 -0.412156 14 H s 43 -0.379792 2 C s
Vector 289 Occ=0.000000D+00 E= 1.773742D+01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.115890 1 O s 10 4.343155 1 O s
21 -3.292065 1 O dyy 23 -3.291486 1 O dzz
18 -3.269197 1 O dxx 27 -2.371004 1 O dyy
29 -2.370090 1 O dzz 24 -2.334900 1 O dxx
2 -1.983092 1 O s 14 -1.087338 1 O s
Vector 290 Occ=0.000000D+00 E= 1.792071D+01
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.812867 4 C s 136 2.806028 6 C s
107 -2.571564 5 C s 198 -2.328522 8 C s
109 2.115411 5 C py 165 -1.952173 7 C s
39 -1.652657 2 C s 137 -1.368499 6 C px
234 1.327600 9 S py 224 1.279570 9 S py
Vector 291 Occ=0.000000D+00 E= 3.455539D+01
MO Center= 2.1D+00, -9.1D-01, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 3.398477 7 C s 78 3.271995 4 C s
169 -2.878186 7 C s 165 2.798523 7 C s
35 2.753646 2 C s 74 2.398749 4 C s
132 2.390071 6 C s 136 2.290517 6 C s
157 -2.278046 7 C s 103 2.126421 5 C s
Vector 292 Occ=0.000000D+00 E= 3.572929D+01
MO Center= 1.9D+00, -1.3D+00, -2.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.685160 8 C s 39 3.666846 2 C s
35 3.497859 2 C s 169 3.498190 7 C s
136 -3.376257 6 C s 190 3.310530 8 C s
132 -3.019139 6 C s 165 -2.872505 7 C s
198 -2.835079 8 C s 186 -2.512840 8 C s
Vector 293 Occ=0.000000D+00 E= 3.587321D+01
MO Center= 2.3D+00, -1.3D+00, -3.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 6.212236 7 C s 39 6.151602 2 C s
43 -6.116487 2 C s 136 4.256155 6 C s
165 -4.241352 7 C s 161 -3.969037 7 C s
194 -3.969255 8 C s 112 -3.607389 5 C px
140 -3.617020 6 C s 142 3.533690 6 C py
Vector 294 Occ=0.000000D+00 E= 3.592164D+01
MO Center= 1.7D+00, -2.9D-01, -2.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.009933 7 C s 78 -6.294734 4 C s
74 -4.549295 4 C s 194 4.375440 8 C s
136 3.925263 6 C s 82 3.628952 4 C s
70 3.597143 4 C s 198 -3.365532 8 C s
142 2.810210 6 C py 95 2.742901 4 C dyy
Vector 295 Occ=0.000000D+00 E= 3.625916D+01
MO Center= 1.9D+00, -6.5D-01, -2.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.226148 5 C s 198 7.701066 8 C s
107 -6.202179 5 C s 43 -5.916375 2 C s
39 5.749701 2 C s 194 -5.763158 8 C s
169 -3.559541 7 C s 103 -3.375234 5 C s
112 -3.372123 5 C px 165 3.363309 7 C s
Vector 296 Occ=0.000000D+00 E= 3.647043D+01
MO Center= 2.4D+00, -2.8D-01, -3.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 7.505967 5 C s 136 -7.120927 6 C s
78 -5.433912 4 C s 165 4.341382 7 C s
103 3.646226 5 C s 194 -3.260149 8 C s
39 3.216231 2 C s 74 -2.853095 4 C s
99 -2.847976 5 C s 132 -2.653444 6 C s
Vector 297 Occ=0.000000D+00 E= 6.568685D+01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.408698 1 O s 2 -4.189224 1 O s
10 4.014350 1 O s 1 2.680923 1 O s
21 -2.195114 1 O dyy 23 -2.194756 1 O dzz
18 -2.180973 1 O dxx 27 -1.993666 1 O dyy
29 -1.993291 1 O dzz 24 -1.978860 1 O dxx
Vector 298 Occ=0.000000D+00 E= 1.947939D+02
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.950412 9 S s 216 -1.742393 9 S s
214 -1.553819 9 S s 218 1.200986 9 S s
219 1.027237 9 S s 217 0.837644 9 S s
198 0.670369 8 C s 239 -0.607158 9 S dxx
242 -0.606787 9 S dyy 244 -0.607749 9 S dzz
center of mass
--------------
x = 0.07819972 y = 0.01862674 z = -0.02516928
moments of inertia (a.u.)
------------------
1266.813681639035 -841.870009383334 2176.875626110831
-841.870009383334 17277.851088945041 94.184870271266
2176.875626110831 94.184870271266 17971.828077017060
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -2.000000 -34.000000 -34.000000 66.000000
1 1 0 0 23.940768 11.970384 11.970384 0.000000
1 0 1 0 2.935911 1.467955 1.467955 -0.000000
1 0 0 1 -2.887068 -1.443534 -1.443534 0.000000
2 2 0 0 -945.499471 -4936.110961 -4936.110961 8926.722451
2 1 1 0 -13.288090 -227.388320 -227.388320 441.488551
2 1 0 1 117.664040 626.037469 626.037469 -1134.410898
2 0 2 0 -68.483536 -294.714047 -294.714047 520.944559
2 0 1 1 3.509602 23.721172 23.721172 -43.932742
2 0 0 2 -64.115490 -107.637296 -107.637296 151.159103
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 68
Alpha electrons : 34
Beta electrons : 34
Charge : -2
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: 300
number of shells: 128
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 8.0 434
C 0.70 49 16.0 434
H 0.35 45 17.0 434
S 1.00 88 17.0 590
Grid pruning is: on
Number of quadrature shells: 701
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=C6H6O1S1 charge=-2 mult=1
charge = -2.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -29.009987 -0.862150 3.749004 0.003307 -0.000103 -0.000506
2 C 1.202581 -1.584407 -0.348132 -0.000221 0.001211 0.000802
3 H -0.836256 -1.729967 -0.214684 0.003038 -0.001883 -0.000511
4 C 2.355869 0.772929 -0.462620 0.000820 -0.001859 -0.000547
5 C 4.981216 0.856818 -0.647734 0.002033 -0.000727 -0.000974
6 C 6.392395 -1.370146 -0.739395 -0.002089 0.000150 0.001410
7 C 5.322724 -3.809178 -0.640985 0.000104 0.002644 -0.000199
8 C 2.663770 -3.774492 -0.438751 -0.002342 0.001569 0.000666
9 S 6.533477 3.926244 -0.845475 -0.000466 -0.001010 0.000249
10 H -27.217075 -0.914910 3.459051 -0.002523 0.000076 0.000400
11 H 1.258729 2.492845 -0.396444 0.000326 -0.001205 0.000357
12 H 8.426104 -1.151151 -0.920882 -0.001763 -0.000045 -0.000377
13 H 1.634518 -5.556492 -0.368980 0.000081 0.001389 -0.000558
14 H 6.766914 4.387832 1.643200 -0.000305 -0.000207 -0.000211
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.06 | 62.71 |
----------------------------------------
| WALL | 0.08 | 77.85 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -705.70248329 0.0D+00 0.00331 0.00132 0.00000 0.00000 1140.7
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O1S1 charge=-2 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 : 14
No. of electrons : 68
Alpha electrons : 34
Beta electrons : 34
Charge : -2
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: 300
number of shells: 128
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 8.0 434
C 0.70 49 16.0 434
H 0.35 45 17.0 434
S 1.00 88 17.0 590
Grid pruning is: on
Number of quadrature shells: 701
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.43182E-06
Largest S eigenvalue : 4.89323E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
1.43D-06 4.89D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O1S1 charge=-2 mult=1
Time after variat. SCF: 1141.5
Time prior to 1st pass: 1141.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251002
Stack Space remaining (MW): 62.26 62257284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -705.7025622824 -1.03D+03 4.96D-04 3.37D-04 1166.0
d= 0,ls=0.0,diis 2 -705.7026003221 -3.80D-05 1.02D-04 3.49D-05 1190.5
d= 0,ls=0.0,diis 3 -705.7025957894 4.53D-06 3.27D-05 8.31D-05 1214.9
d= 0,ls=0.0,diis 4 -705.7026041208 -8.33D-06 1.61D-05 2.58D-06 1239.4
d= 0,ls=0.0,diis 5 -705.7026043617 -2.41D-07 5.67D-06 2.68D-07 1263.8
Total DFT energy = -705.702604361748
One electron energy = -1626.585609703603
Coulomb energy = 665.023138718326
Exchange-Corr. energy = -69.448822709708
Nuclear repulsion energy = 325.308689333237
Numeric. integr. density = 68.000007272692
Total iterative time = 122.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-8.868019D+01
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.654154 9 S s 214 0.410929 9 S s
Vector 2 Occ=2.000000D+00 E=-1.873656D+01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552632 1 O s 2 0.463939 1 O s
Vector 3 Occ=2.000000D+00 E=-1.001665D+01
MO Center= 2.6D+00, 4.5D-01, -3.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.565215 5 C s 99 0.452730 5 C s
107 0.063546 5 C s 111 -0.038460 5 C s
103 0.033597 5 C s
Vector 4 Occ=2.000000D+00 E=-9.988207D+00
MO Center= 1.2D+00, 4.0D-01, -2.4D-01, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.563389 4 C s 70 0.451428 4 C s
78 0.053388 4 C s 30 0.044140 2 C s
169 -0.043436 7 C s 31 0.035453 2 C s
74 0.035556 4 C s
Vector 5 Occ=2.000000D+00 E=-9.984500D+00
MO Center= 6.4D-01, -8.3D-01, -1.9D-01, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.563356 2 C s 31 0.451433 2 C s
39 0.060216 2 C s 69 -0.044260 4 C s
43 -0.039118 2 C s 70 -0.035383 4 C s
35 0.034250 2 C s 198 0.025183 8 C s
Vector 6 Occ=2.000000D+00 E=-9.969536D+00
MO Center= 3.4D+00, -7.2D-01, -3.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565156 6 C s 128 0.452904 6 C s
136 0.063081 6 C s 43 -0.032152 2 C s
132 0.032036 6 C s 140 -0.026143 6 C s
Vector 7 Occ=2.000000D+00 E=-9.966455D+00
MO Center= 1.4D+00, -2.0D+00, -2.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565099 8 C s 186 0.452856 8 C s
194 0.064773 8 C s 198 -0.043252 8 C s
111 -0.034881 5 C s 190 0.032193 8 C s
Vector 8 Occ=2.000000D+00 E=-9.920699D+00
MO Center= 2.8D+00, -2.0D+00, -3.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.565172 7 C s 157 0.453294 7 C s
169 -0.057955 7 C s 165 0.043326 7 C s
161 0.037708 7 C s
Vector 9 Occ=2.000000D+00 E=-7.766283D+00
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.589714 9 S s 216 0.521150 9 S s
215 -0.320506 9 S s 214 -0.119587 9 S s
218 0.027950 9 S s
Vector 10 Occ=2.000000D+00 E=-5.729872D+00
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.513766 9 S pz 224 0.433628 9 S py
222 0.274438 9 S pz 221 0.231706 9 S py
223 0.219045 9 S px 220 0.117044 9 S px
232 0.044250 9 S pz 231 0.038098 9 S py
Vector 11 Occ=2.000000D+00 E=-5.726376D+00
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -0.485961 9 S pz 224 0.459550 9 S py
222 -0.259699 9 S pz 221 0.245665 9 S py
223 0.229469 9 S px 220 0.122671 9 S px
232 -0.041524 9 S pz 231 0.040106 9 S py
Vector 12 Occ=2.000000D+00 E=-5.720467D+00
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.632181 9 S px 220 0.338058 9 S px
224 -0.317404 9 S py 221 -0.169732 9 S py
230 0.052993 9 S px 231 -0.026622 9 S py
Vector 13 Occ=2.000000D+00 E=-6.605460D-01
MO Center= 2.1D+00, -8.2D-02, -2.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.275204 5 C s 74 0.241407 4 C s
35 0.193391 2 C s 132 0.183535 6 C s
218 0.181132 9 S s 190 0.155779 8 C s
107 0.105841 5 C s 99 -0.101134 5 C s
161 0.100477 7 C s 217 -0.100391 9 S s
Vector 14 Occ=2.000000D+00 E=-5.877632D-01
MO Center= 2.4D+00, 5.0D-01, -2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.428858 9 S s 217 -0.232363 9 S s
35 -0.225282 2 C s 219 0.194945 9 S s
190 -0.190986 8 C s 103 0.155912 5 C s
216 -0.143273 9 S s 161 -0.100784 7 C s
194 -0.093912 8 C s 31 0.082323 2 C s
Vector 15 Occ=2.000000D+00 E=-5.610528D-01
MO Center= -1.5D+01, -4.6D-01, 1.9D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.541486 1 O s 10 0.367519 1 O s
2 -0.182544 1 O s 1 -0.118647 1 O s
251 0.118707 10 H s 252 0.087876 10 H s
7 0.078567 1 O px 3 0.050766 1 O px
11 0.037073 1 O px
Vector 16 Occ=2.000000D+00 E=-5.333049D-01
MO Center= 2.3D+00, -6.0D-01, -3.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.304860 6 C s 74 -0.236921 4 C s
161 0.235764 7 C s 35 -0.176226 2 C s
136 0.119276 6 C s 128 -0.112810 6 C s
78 -0.100330 4 C s 218 -0.094533 9 S s
70 0.087488 4 C s 157 -0.085578 7 C s
Vector 17 Occ=2.000000D+00 E=-5.094359D-01
MO Center= 2.2D+00, 5.8D-02, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.359899 9 S s 190 0.261133 8 C s
217 -0.191420 9 S s 74 -0.190448 4 C s
103 -0.183711 5 C s 219 0.174170 9 S s
35 0.117846 2 C s 216 -0.117556 9 S s
132 -0.115293 6 C s 194 0.101912 8 C s
Vector 18 Occ=2.000000D+00 E=-3.976391D-01
MO Center= 1.9D+00, -6.9D-01, -2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.238451 2 C s 132 0.200503 6 C s
161 -0.155905 7 C s 190 -0.153161 8 C s
104 0.126030 5 C px 74 -0.123820 4 C s
39 0.119230 2 C s 60 0.117137 3 H s
75 -0.094507 4 C px 100 0.091110 5 C px
Vector 19 Occ=2.000000D+00 E=-3.769099D-01
MO Center= 2.2D+00, -4.0D-01, -2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.250551 5 C s 161 -0.238487 7 C s
190 0.159141 8 C s 134 0.146862 6 C py
107 0.137602 5 C s 74 -0.135634 4 C s
37 -0.127749 2 C py 218 -0.124126 9 S s
75 0.114630 4 C px 191 -0.104371 8 C px
Vector 20 Occ=2.000000D+00 E=-3.144397D-01
MO Center= 1.7D+00, -1.5D-01, -2.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.171191 11 H s 76 0.169527 4 C py
36 -0.122618 2 C px 72 0.122637 4 C py
282 0.117246 13 H s 261 0.114792 11 H s
192 -0.112399 8 C py 272 0.109328 12 H s
133 0.099483 6 C px 105 0.093700 5 C py
Vector 21 Occ=2.000000D+00 E=-2.590818D-01
MO Center= 2.7D+00, 5.6D-01, -1.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 0.237026 9 S pz 292 0.179539 14 H s
234 0.142685 9 S py 232 0.137194 9 S pz
161 -0.126018 7 C s 218 -0.115828 9 S s
291 0.115947 14 H s 136 0.111893 6 C s
78 0.110995 4 C s 219 -0.109735 9 S s
Vector 22 Occ=2.000000D+00 E=-2.447804D-01
MO Center= 2.0D+00, -6.2D-01, -2.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.171500 2 C py 134 0.169963 6 C py
75 -0.168731 4 C px 104 0.165820 5 C px
162 -0.125111 7 C px 33 0.122010 2 C py
130 0.118256 6 C py 71 -0.117136 4 C px
100 0.117615 5 C px 191 0.116588 8 C px
Vector 23 Occ=2.000000D+00 E=-2.358867D-01
MO Center= 2.0D+00, -3.5D-01, -2.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.209105 2 C px 235 -0.159528 9 S pz
60 -0.156900 3 H s 133 0.153524 6 C px
32 0.146703 2 C px 59 -0.125296 3 H s
103 -0.123968 5 C s 272 0.118912 12 H s
40 0.118160 2 C px 218 0.108405 9 S s
Vector 24 Occ=2.000000D+00 E=-1.959794D-01
MO Center= 2.2D+00, 1.1D-01, -3.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 0.203672 9 S py 192 -0.165853 8 C py
235 -0.164163 9 S pz 219 0.148754 9 S s
218 0.131690 9 S s 282 0.128452 13 H s
104 -0.124066 5 C px 188 -0.116470 8 C py
231 0.109040 9 S py 105 -0.104993 5 C py
Vector 25 Occ=2.000000D+00 E=-1.902177D-01
MO Center= 2.1D+00, 7.5D-02, -3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.165262 4 C py 133 -0.155816 6 C px
37 -0.138069 2 C py 105 -0.131783 5 C py
234 0.128011 9 S py 262 0.122403 11 H s
261 0.119576 11 H s 272 -0.119392 12 H s
72 0.115307 4 C py 129 -0.110526 6 C px
Vector 26 Occ=2.000000D+00 E=-1.613196D-01
MO Center= 2.1D+00, -9.7D-02, -3.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.165296 4 C pz 38 0.161554 2 C pz
235 -0.154428 9 S pz 219 0.142880 9 S s
106 0.135897 5 C pz 193 0.130909 8 C pz
292 -0.122511 14 H s 218 0.117986 9 S s
81 0.116521 4 C pz 135 0.116443 6 C pz
Vector 27 Occ=2.000000D+00 E=-1.298668D-01
MO Center= 2.4D+00, -8.6D-01, -3.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.183744 8 C s 191 0.169143 8 C px
234 0.167016 9 S py 162 -0.157840 7 C px
140 -0.152534 6 C s 142 0.144017 6 C py
133 0.136926 6 C px 111 -0.120390 5 C s
134 0.118704 6 C py 187 0.118015 8 C px
Vector 28 Occ=2.000000D+00 E=-8.397242D-02
MO Center= 3.4D+00, 2.0D+00, -4.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.499276 9 S px 140 0.443624 6 C s
142 -0.390216 6 C py 82 -0.347556 4 C s
236 0.345467 9 S px 45 0.310142 2 C py
199 -0.297804 8 C px 169 -0.277960 7 C s
170 -0.262663 7 C px 230 0.250499 9 S px
Vector 29 Occ=2.000000D+00 E=-6.234938D-02
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.327506 1 O px 10 -0.268949 1 O s
252 0.249451 10 H s 3 0.231739 1 O px
253 0.221625 10 H s 11 0.218187 1 O px
14 -0.211672 1 O s 6 -0.204302 1 O s
251 0.167831 10 H s 2 0.066590 1 O s
Vector 30 Occ=2.000000D+00 E=-5.940181D-02
MO Center= 2.0D+00, -5.5D-01, -2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 -0.212240 5 C pz 38 0.207961 2 C pz
110 -0.193015 5 C pz 135 -0.185097 6 C pz
42 0.183688 2 C pz 193 0.178877 8 C pz
139 -0.147947 6 C pz 197 0.144806 8 C pz
102 -0.139643 5 C pz 34 0.137703 2 C pz
Vector 31 Occ=2.000000D+00 E=-4.235816D-02
MO Center= 2.1D+00, -9.1D-01, -2.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.217744 4 C pz 164 -0.205853 7 C pz
81 0.201280 4 C pz 168 -0.161510 7 C pz
193 -0.159698 8 C pz 135 -0.157225 6 C pz
73 0.144784 4 C pz 197 -0.145407 8 C pz
139 -0.144618 6 C pz 160 -0.136797 7 C pz
Vector 32 Occ=2.000000D+00 E= 3.368565D-02
MO Center= 2.9D+00, -2.1D+00, -3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.550280 9 S s 43 -0.493905 2 C s
82 -0.377204 4 C s 112 -0.291382 5 C px
165 -0.275525 7 C s 199 -0.255957 8 C px
163 0.251468 7 C py 113 -0.247141 5 C py
161 -0.232955 7 C s 167 0.226121 7 C py
Vector 33 Occ=2.000000D+00 E= 7.559455D-02
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.394789 1 O pz 13 0.338699 1 O pz
5 0.271881 1 O pz 17 0.240813 1 O pz
8 0.073234 1 O py 7 0.065662 1 O px
12 0.062829 1 O py 11 0.056320 1 O px
4 0.050434 1 O py 3 0.045219 1 O px
Vector 34 Occ=2.000000D+00 E= 7.559498D-02
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.400040 1 O py 12 0.343202 1 O py
4 0.275497 1 O py 16 0.244007 1 O py
9 -0.074173 1 O pz 13 -0.063636 1 O pz
5 -0.051081 1 O pz 17 -0.045245 1 O pz
259 0.036996 10 H py
Vector 35 Occ=0.000000D+00 E= 1.233080D-01
MO Center= 3.4D+00, 2.8D+00, 9.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 7.497360 9 S s 111 5.487905 5 C s
169 -4.370712 7 C s 43 -3.843694 2 C s
113 -3.314743 5 C py 83 -3.122332 4 C px
112 -3.108974 5 C px 294 -2.801571 14 H s
198 2.598136 8 C s 264 -1.972916 11 H s
Vector 36 Occ=0.000000D+00 E= 1.385077D-01
MO Center= -6.1D-01, -2.2D-01, -4.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.742484 8 C s 62 -4.355420 3 H s
44 -3.554630 2 C px 113 -2.749526 5 C py
43 2.615350 2 C s 112 -2.611892 5 C px
142 2.461892 6 C py 264 -2.237113 11 H s
170 2.217241 7 C px 140 -1.975234 6 C s
Vector 37 Occ=0.000000D+00 E= 1.532105D-01
MO Center= 1.7D+00, -3.9D-02, -2.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 12.957644 7 C s 43 -6.110734 2 C s
264 6.138179 11 H s 84 -5.733537 4 C py
142 4.345639 6 C py 111 -4.158386 5 C s
284 -3.831835 13 H s 141 3.805336 6 C px
274 -3.723299 12 H s 112 -3.301782 5 C px
Vector 38 Occ=0.000000D+00 E= 1.562141D-01
MO Center= 3.2D+00, 1.5D+00, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.258143 9 S s 43 -3.140374 2 C s
228 -2.789320 9 S py 112 -2.658264 5 C px
113 -2.557300 5 C py 84 -2.396201 4 C py
284 -2.403222 13 H s 169 1.943204 7 C s
274 -1.702529 12 H s 200 -1.672082 8 C py
Vector 39 Occ=0.000000D+00 E= 1.594088D-01
MO Center= 4.2D+00, -3.9D-01, -7.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.870880 2 C s 111 -8.441928 5 C s
274 7.328907 12 H s 141 -7.077956 6 C px
198 -6.181455 8 C s 112 5.309747 5 C px
200 -4.386752 8 C py 284 -4.128248 13 H s
142 -3.801409 6 C py 199 -3.461178 8 C px
Vector 40 Occ=0.000000D+00 E= 1.727228D-01
MO Center= 3.1D-01, -9.6D-01, -1.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.658434 2 C s 62 8.281480 3 H s
44 8.152805 2 C px 112 7.951927 5 C px
198 -7.332699 8 C s 111 -7.282918 5 C s
284 -6.943433 13 H s 199 -6.787775 8 C px
140 6.187565 6 C s 142 -5.186383 6 C py
Vector 41 Occ=0.000000D+00 E= 1.805565D-01
MO Center= 2.0D+00, -4.0D-01, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
264 -2.483033 11 H s 62 2.361005 3 H s
44 2.063643 2 C px 111 -1.795169 5 C s
198 -1.666201 8 C s 294 1.619559 14 H s
84 1.589648 4 C py 140 1.509336 6 C s
284 -1.464248 13 H s 43 1.330036 2 C s
Vector 42 Occ=0.000000D+00 E= 1.852335D-01
MO Center= 2.5D+00, 1.1D+00, -8.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.162461 9 S s 113 -3.435828 5 C py
264 -3.364064 11 H s 274 -2.958163 12 H s
198 -2.635928 8 C s 62 2.564167 3 H s
82 2.227232 4 C s 43 -2.205632 2 C s
83 -2.084094 4 C px 141 2.000070 6 C px
Vector 43 Occ=0.000000D+00 E= 1.880550D-01
MO Center= 2.8D+00, 5.7D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.580366 9 S s 43 -2.423789 2 C s
112 -2.083469 5 C px 113 -2.036368 5 C py
294 -1.628777 14 H s 111 1.120912 5 C s
198 0.952142 8 C s 142 0.882045 6 C py
85 0.734080 4 C pz 141 0.613960 6 C px
Vector 44 Occ=0.000000D+00 E= 1.993943D-01
MO Center= -1.4D+01, -5.0D-01, 1.7D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 1.725392 10 H s 14 -1.141317 1 O s
10 0.534791 1 O s 15 -0.234976 1 O px
6 -0.181177 1 O s 258 0.076835 10 H px
27 -0.075155 1 O dyy 29 -0.074912 1 O dzz
24 -0.065423 1 O dxx 7 -0.061546 1 O px
Vector 45 Occ=0.000000D+00 E= 2.097942D-01
MO Center= 3.6D+00, 1.9D+00, -4.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 11.067115 4 C s 198 -7.246953 8 C s
45 -6.194217 2 C py 140 -5.904438 6 C s
43 5.634367 2 C s 200 -5.296179 8 C py
44 4.357857 2 C px 274 4.291326 12 H s
170 4.220186 7 C px 264 -4.085922 11 H s
Vector 46 Occ=0.000000D+00 E= 2.213661D-01
MO Center= 2.4D+00, 5.4D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 19.970317 9 S s 112 -12.047351 5 C px
113 -11.664907 5 C py 43 -8.805601 2 C s
142 8.546671 6 C py 140 -7.350191 6 C s
169 6.764139 7 C s 111 -5.892865 5 C s
198 5.635274 8 C s 141 4.743191 6 C px
Vector 47 Occ=0.000000D+00 E= 2.268515D-01
MO Center= 1.1D+00, -7.3D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 15.581902 7 C s 198 -13.354879 8 C s
111 -11.827227 5 C s 82 10.083015 4 C s
113 4.885019 5 C py 171 3.484737 7 C py
226 -3.428210 9 S s 84 -3.232224 4 C py
200 -3.197665 8 C py 142 2.750487 6 C py
Vector 48 Occ=0.000000D+00 E= 2.305852D-01
MO Center= 2.3D+00, -1.2D+00, -6.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 28.389237 7 C s 198 -26.002975 8 C s
111 -19.715649 5 C s 82 18.051884 4 C s
84 -8.780078 4 C py 113 7.824099 5 C py
171 6.590810 7 C py 200 -6.155666 8 C py
142 4.629328 6 C py 45 -4.600405 2 C py
Vector 49 Occ=0.000000D+00 E= 2.405447D-01
MO Center= 3.5D+00, 2.2D+00, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 18.273725 9 S s 43 -10.806110 2 C s
111 9.800776 5 C s 169 -8.212610 7 C s
113 -7.821376 5 C py 112 -7.142043 5 C px
83 -5.755307 4 C px 294 -5.371876 14 H s
228 -3.618377 9 S py 45 -3.457747 2 C py
Vector 50 Occ=0.000000D+00 E= 2.469073D-01
MO Center= 2.7D+00, -9.9D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.640452 2 C s 112 1.950738 5 C px
226 -1.857072 9 S s 198 -1.490153 8 C s
85 -1.432462 4 C pz 140 1.253924 6 C s
82 1.114757 4 C s 113 1.105010 5 C py
44 0.894474 2 C px 142 -0.806956 6 C py
Vector 51 Occ=0.000000D+00 E= 2.515345D-01
MO Center= 5.9D-01, -1.3D-01, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.504593 8 C s 43 7.700911 2 C s
84 4.853552 4 C py 264 -4.508849 11 H s
62 -4.356758 3 H s 199 4.354053 8 C px
44 -4.221967 2 C px 142 4.216389 6 C py
170 3.955048 7 C px 113 -3.880966 5 C py
Vector 52 Occ=0.000000D+00 E= 2.561297D-01
MO Center= 2.9D+00, 1.7D+00, -5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 23.610613 9 S s 113 -18.752810 5 C py
169 -16.987072 7 C s 198 14.235446 8 C s
82 -10.620592 4 C s 112 -8.633688 5 C px
84 8.356009 4 C py 228 -7.524133 9 S py
264 -6.796994 11 H s 227 -3.781324 9 S px
Vector 53 Occ=0.000000D+00 E= 2.618343D-01
MO Center= 6.3D-01, -7.1D-01, -9.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.749665 2 C s 111 -11.887215 5 C s
198 -11.042341 8 C s 140 10.924239 6 C s
44 10.582679 2 C px 112 9.629228 5 C px
62 9.035545 3 H s 142 -7.998785 6 C py
83 7.047544 4 C px 45 6.999684 2 C py
Vector 54 Occ=0.000000D+00 E= 2.679119D-01
MO Center= 2.1D+00, -2.8D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -7.331595 5 C s 43 6.857463 2 C s
198 -4.745713 8 C s 140 3.350714 6 C s
112 3.333177 5 C px 83 3.299003 4 C px
44 3.168372 2 C px 199 -2.730833 8 C px
142 -2.578666 6 C py 45 2.508185 2 C py
Vector 55 Occ=0.000000D+00 E= 2.736517D-01
MO Center= 1.2D+00, -1.7D+00, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -20.027133 5 C s 43 18.562259 2 C s
83 11.061159 4 C px 198 -9.383519 8 C s
200 -9.383978 8 C py 284 -9.390325 13 H s
199 -8.480290 8 C px 141 -6.805219 6 C px
112 6.498946 5 C px 264 5.735103 11 H s
Vector 56 Occ=0.000000D+00 E= 2.788706D-01
MO Center= 2.6D+00, 1.6D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.021117 2 C s 169 -23.769265 7 C s
198 -19.436802 8 C s 112 16.762692 5 C px
82 13.470481 4 C s 141 -13.192833 6 C px
84 11.592482 4 C py 142 -11.526300 6 C py
44 9.969324 2 C px 226 -9.841913 9 S s
Vector 57 Occ=0.000000D+00 E= 2.884560D-01
MO Center= 3.0D+00, -1.9D+00, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.873923 2 C s 111 -25.948615 5 C s
112 15.841547 5 C px 45 14.724139 2 C py
198 -13.292550 8 C s 83 12.792166 4 C px
141 -11.544123 6 C px 140 11.181031 6 C s
199 -10.457346 8 C px 142 -9.483169 6 C py
Vector 58 Occ=0.000000D+00 E= 2.918762D-01
MO Center= 1.7D+00, -1.2D+00, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.450450 5 C s 169 -3.550591 7 C s
45 -3.246180 2 C py 46 3.255630 2 C pz
83 -3.163204 4 C px 198 -3.055814 8 C s
82 2.810905 4 C s 85 -2.159443 4 C pz
201 -1.764603 8 C pz 143 1.726215 6 C pz
Vector 59 Occ=0.000000D+00 E= 2.989606D-01
MO Center= 2.0D+00, -1.9D+00, -5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.852116 8 C px 44 -5.076275 2 C px
140 -5.008053 6 C s 172 -4.831772 7 C pz
112 -4.617398 5 C px 201 4.383965 8 C pz
142 4.065348 6 C py 62 -3.744962 3 H s
284 3.533614 13 H s 141 3.316246 6 C px
Vector 60 Occ=0.000000D+00 E= 3.011601D-01
MO Center= 1.3D+00, -1.1D+00, -3.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.367906 2 C px 140 9.367304 6 C s
199 -8.838278 8 C px 62 7.877832 3 H s
112 7.087221 5 C px 284 -6.152268 13 H s
142 -6.015212 6 C py 264 -5.820453 11 H s
84 5.772257 4 C py 198 -5.135933 8 C s
Vector 61 Occ=0.000000D+00 E= 3.058460D-01
MO Center= 1.8D+00, -1.0D+00, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.632221 8 C px 44 -6.598050 2 C px
45 -6.319806 2 C py 169 -5.934593 7 C s
62 -5.732011 3 H s 284 5.546447 13 H s
111 5.028785 5 C s 141 -3.844297 6 C px
200 3.806179 8 C py 78 3.571790 4 C s
Vector 62 Occ=0.000000D+00 E= 3.096212D-01
MO Center= 2.7D+00, 3.2D-01, -6.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.244725 5 C s 114 -7.913336 5 C pz
43 -7.299622 2 C s 85 5.297518 4 C pz
143 5.041214 6 C pz 84 -4.224619 4 C py
198 -3.834040 8 C s 83 -3.429255 4 C px
226 2.922928 9 S s 142 -2.660776 6 C py
Vector 63 Occ=0.000000D+00 E= 3.224643D-01
MO Center= 1.8D+00, -7.1D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 33.804290 8 C s 82 -21.930104 4 C s
226 12.341185 9 S s 43 -11.673133 2 C s
140 -8.820926 6 C s 112 -6.894482 5 C px
170 6.157308 7 C px 83 -5.778402 4 C px
45 5.577586 2 C py 200 5.487451 8 C py
Vector 64 Occ=0.000000D+00 E= 3.308809D-01
MO Center= 2.0D+00, -1.6D+00, -2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 42.210281 8 C s 82 -25.692093 4 C s
111 -24.946849 5 C s 45 19.181098 2 C py
140 -14.883310 6 C s 170 13.842866 7 C px
83 13.035063 4 C px 142 12.479517 6 C py
169 10.277509 7 C s 171 9.956011 7 C py
Vector 65 Occ=0.000000D+00 E= 3.341581D-01
MO Center= 2.3D+00, -1.2D+00, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -29.258446 7 C s 43 26.864842 2 C s
199 17.211944 8 C px 83 7.235139 4 C px
142 -6.401153 6 C py 198 5.754353 8 C s
45 -5.673332 2 C py 226 -5.246215 9 S s
141 4.513624 6 C px 200 -4.498681 8 C py
Vector 66 Occ=0.000000D+00 E= 3.584026D-01
MO Center= 2.4D+00, -1.1D+00, -3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 75.117466 2 C s 169 -65.664956 7 C s
112 29.359046 5 C px 199 16.390956 8 C px
142 -15.908615 6 C py 84 14.281663 4 C py
83 12.122655 4 C px 200 -11.782378 8 C py
44 11.168389 2 C px 170 10.181149 7 C px
Vector 67 Occ=0.000000D+00 E= 3.693651D-01
MO Center= 2.3D+00, -7.2D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 53.487079 5 C s 43 -36.155695 2 C s
198 31.121557 8 C s 169 -25.092426 7 C s
82 -21.829544 4 C s 83 -13.177747 4 C px
112 -11.298781 5 C px 200 9.819384 8 C py
44 -6.324716 2 C px 84 -6.152954 4 C py
Vector 68 Occ=0.000000D+00 E= 3.752165D-01
MO Center= 2.4D+00, 1.0D-01, -4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 72.146672 8 C s 82 -54.198065 4 C s
45 39.371434 2 C py 226 -26.926069 9 S s
83 22.248663 4 C px 84 22.244060 4 C py
200 19.943691 8 C py 169 19.291988 7 C s
111 -16.715313 5 C s 199 -15.893508 8 C px
Vector 69 Occ=0.000000D+00 E= 3.806321D-01
MO Center= 2.5D+00, -4.9D-01, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 70.103730 5 C s 169 -47.878111 7 C s
43 -41.332940 2 C s 83 -25.283571 4 C px
198 23.021711 8 C s 45 -20.237158 2 C py
112 -18.528323 5 C px 226 16.383498 9 S s
199 15.703612 8 C px 84 -13.315031 4 C py
Vector 70 Occ=0.000000D+00 E= 3.875350D-01
MO Center= 2.5D+00, -1.6D+00, -3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 78.747523 6 C s 82 -61.600294 4 C s
199 -60.249083 8 C px 45 55.719884 2 C py
142 -53.940303 6 C py 170 -50.438983 7 C px
171 -37.811858 7 C py 200 30.512134 8 C py
83 24.360255 4 C px 84 20.266198 4 C py
Vector 71 Occ=0.000000D+00 E= 3.958016D-01
MO Center= -1.6D+01, -4.2D-01, 2.2D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.407364 1 O px 10 0.972285 1 O s
253 -0.844290 10 H s 11 -0.670693 1 O px
14 -0.583316 1 O s 254 0.320379 10 H s
252 0.283111 10 H s 17 -0.225765 1 O pz
24 -0.220075 1 O dxx 258 -0.186219 10 H px
Vector 72 Occ=0.000000D+00 E= 4.003964D-01
MO Center= 2.5D+00, 3.2D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 51.019810 8 C s 226 41.230728 9 S s
113 -40.010716 5 C py 82 -33.678702 4 C s
112 -26.015646 5 C px 169 -25.198833 7 C s
84 14.801312 4 C py 142 10.293456 6 C py
170 10.303390 7 C px 43 -10.235153 2 C s
Vector 73 Occ=0.000000D+00 E= 4.079928D-01
MO Center= -1.4D+01, -4.9D-01, 1.8D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 4.286431 10 H s 14 -1.741313 1 O s
254 -1.170641 10 H s 15 -1.157617 1 O px
10 -1.098547 1 O s 11 -0.433644 1 O px
17 0.187797 1 O pz 7 -0.173202 1 O px
3 -0.133927 1 O px 111 0.132355 5 C s
Vector 74 Occ=0.000000D+00 E= 4.098941D-01
MO Center= 1.2D+00, -4.3D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 29.892764 5 C s 169 -17.931657 7 C s
45 -15.439642 2 C py 83 -13.417463 4 C px
199 12.465628 8 C px 82 9.831954 4 C s
44 -6.652834 2 C px 198 6.630726 8 C s
43 -5.558101 2 C s 112 -5.375021 5 C px
Vector 75 Occ=0.000000D+00 E= 4.147677D-01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.209036 1 O pz 13 -0.620479 1 O pz
16 0.274270 1 O py 15 0.201453 1 O px
5 -0.157062 1 O pz 9 -0.143424 1 O pz
12 -0.140752 1 O py 11 -0.102795 1 O px
4 -0.035629 1 O py 8 -0.032535 1 O py
Vector 76 Occ=0.000000D+00 E= 4.147696D-01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.225159 1 O py 12 -0.628650 1 O py
17 -0.276582 1 O pz 4 -0.159145 1 O py
8 -0.145314 1 O py 13 0.141965 1 O pz
5 0.035932 1 O pz 9 0.032815 1 O pz
Vector 77 Occ=0.000000D+00 E= 4.328450D-01
MO Center= 2.3D+00, 1.3D+00, -3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 23.240597 7 C s 43 -11.925541 2 C s
142 11.321308 6 C py 84 -11.234850 4 C py
140 -8.509861 6 C s 113 6.697743 5 C py
264 6.443976 11 H s 44 -6.344174 2 C px
112 -5.691901 5 C px 78 -5.612719 4 C s
Vector 78 Occ=0.000000D+00 E= 4.500196D-01
MO Center= 2.8D+00, -7.5D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.492757 2 C s 169 -16.094160 7 C s
141 -13.932541 6 C px 199 12.317720 8 C px
274 9.076129 12 H s 140 -8.755934 6 C s
111 -8.548914 5 C s 170 8.271822 7 C px
44 -8.029828 2 C px 112 7.298452 5 C px
Vector 79 Occ=0.000000D+00 E= 4.536787D-01
MO Center= -1.5D+01, -4.7D-01, 1.9D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.975971 1 O s 253 -4.238695 10 H s
15 2.672130 1 O px 10 -2.465598 1 O s
254 -1.072621 10 H s 252 0.563105 10 H s
11 -0.461912 1 O px 17 -0.429017 1 O pz
27 0.278657 1 O dyy 29 0.276220 1 O dzz
Vector 80 Occ=0.000000D+00 E= 4.543682D-01
MO Center= 2.0D+00, -4.4D-01, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 33.815511 5 C s 169 -25.009327 7 C s
43 -16.623558 2 C s 83 -15.731637 4 C px
45 -15.219770 2 C py 199 14.334745 8 C px
200 9.894617 8 C py 112 -8.148357 5 C px
284 8.074445 13 H s 141 6.439257 6 C px
Vector 81 Occ=0.000000D+00 E= 4.599789D-01
MO Center= 2.7D+00, 1.2D+00, -6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 23.236739 7 C s 111 -13.821363 5 C s
226 -8.445361 9 S s 113 8.173582 5 C py
84 -7.979729 4 C py 83 7.380699 4 C px
142 7.365390 6 C py 200 -6.940966 8 C py
171 6.512699 7 C py 264 6.475875 11 H s
Vector 82 Occ=0.000000D+00 E= 4.700835D-01
MO Center= 1.5D+00, 1.4D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.639091 2 C s 112 26.560217 5 C px
140 22.606108 6 C s 169 -22.088215 7 C s
142 -20.907832 6 C py 44 20.330979 2 C px
198 -19.008951 8 C s 84 18.273446 4 C py
111 -15.326518 5 C s 199 -15.171680 8 C px
Vector 83 Occ=0.000000D+00 E= 4.873193D-01
MO Center= 2.8D+00, 7.4D-01, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.819034 8 C s 111 -22.561797 5 C s
82 -14.918334 4 C s 142 14.649550 6 C py
45 14.495912 2 C py 169 14.266386 7 C s
84 10.477043 4 C py 83 10.277786 4 C px
43 8.708445 2 C s 170 7.829675 7 C px
Vector 84 Occ=0.000000D+00 E= 5.168877D-01
MO Center= 1.9D+00, -2.0D-01, -2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 10.156418 4 C s 43 9.591274 2 C s
141 -8.890809 6 C px 198 -7.542021 8 C s
45 -6.703973 2 C py 200 -6.645985 8 C py
169 -6.513322 7 C s 170 5.406029 7 C px
83 -5.361712 4 C px 112 5.139725 5 C px
Vector 85 Occ=0.000000D+00 E= 5.244194D-01
MO Center= 3.0D+00, 8.8D-01, -3.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 21.755640 8 C s 142 11.579304 6 C py
226 -11.572206 9 S s 140 -10.034253 6 C s
199 9.391788 8 C px 170 7.111530 7 C px
200 7.132959 8 C py 113 6.407625 5 C py
284 5.479961 13 H s 82 -4.832999 4 C s
Vector 86 Occ=0.000000D+00 E= 5.284266D-01
MO Center= 2.7D+00, 7.6D-01, -2.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.537639 8 C s 226 -11.950938 9 S s
199 9.748410 8 C px 142 7.113146 6 C py
111 6.786542 5 C s 140 -6.460830 6 C s
200 6.113056 8 C py 170 4.949411 7 C px
284 4.755533 13 H s 113 4.567768 5 C py
Vector 87 Occ=0.000000D+00 E= 5.477764D-01
MO Center= 2.6D+00, 7.2D-01, -1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 20.220193 5 C s 43 -11.034770 2 C s
198 9.282632 8 C s 199 8.399914 8 C px
226 -7.597936 9 S s 44 -7.071632 2 C px
45 -6.897156 2 C py 112 -5.956816 5 C px
141 5.696753 6 C px 84 -5.601823 4 C py
Vector 88 Occ=0.000000D+00 E= 5.613560D-01
MO Center= 2.5D+00, 1.5D-01, -2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -12.223529 8 C s 142 -11.637787 6 C py
111 11.402568 5 C s 169 -10.336023 7 C s
112 8.397548 5 C px 83 -7.774721 4 C px
140 7.000291 6 C s 44 6.889999 2 C px
113 5.607962 5 C py 194 -4.676404 8 C s
Vector 89 Occ=0.000000D+00 E= 5.664207D-01
MO Center= 2.3D+00, 3.0D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 20.371964 4 C s 140 -17.238197 6 C s
199 13.325270 8 C px 45 -13.258329 2 C py
170 10.435012 7 C px 142 10.112954 6 C py
200 -10.015822 8 C py 198 -9.890876 8 C s
84 -9.518802 4 C py 43 9.276436 2 C s
Vector 90 Occ=0.000000D+00 E= 5.830622D-01
MO Center= 2.8D+00, 1.0D+00, -7.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 19.091076 5 C s 226 14.599173 9 S s
43 -13.759207 2 C s 169 -12.570215 7 C s
83 -9.598359 4 C px 112 -8.822375 5 C px
113 -8.296645 5 C py 45 -8.088998 2 C py
84 -5.677165 4 C py 78 -4.931371 4 C s
Vector 91 Occ=0.000000D+00 E= 6.007824D-01
MO Center= 2.3D+00, 6.8D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 7.936127 9 S s 198 7.204639 8 C s
113 -6.311082 5 C py 112 -5.463547 5 C px
78 -4.518750 4 C s 107 -4.372122 5 C s
142 4.259906 6 C py 39 -3.848084 2 C s
293 3.468155 14 H s 294 -3.293982 14 H s
Vector 92 Occ=0.000000D+00 E= 6.152707D-01
MO Center= 2.8D+00, -2.9D-01, -3.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.675651 6 C s 142 -8.615769 6 C py
140 7.242112 6 C s 169 -5.879274 7 C s
78 -5.329827 4 C s 170 -5.103179 7 C px
199 -5.051503 8 C px 111 4.100772 5 C s
171 -3.848069 7 C py 45 3.750565 2 C py
Vector 93 Occ=0.000000D+00 E= 6.315569D-01
MO Center= 2.0D+00, -1.4D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 14.253834 4 C s 198 -9.407733 8 C s
45 -8.710135 2 C py 199 6.810982 8 C px
200 -6.651802 8 C py 43 6.313837 2 C s
83 -6.276393 4 C px 169 -5.645029 7 C s
194 5.203764 8 C s 111 5.009173 5 C s
Vector 94 Occ=0.000000D+00 E= 6.398563D-01
MO Center= 1.9D+00, -1.7D-01, -2.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.900528 5 C s 43 -10.114571 2 C s
140 8.282012 6 C s 198 -7.588290 8 C s
142 -6.577927 6 C py 39 6.500950 2 C s
113 6.434178 5 C py 78 -5.108062 4 C s
226 -4.814896 9 S s 170 -4.702443 7 C px
Vector 95 Occ=0.000000D+00 E= 6.474235D-01
MO Center= 1.9D+00, -3.6D-01, -2.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 12.031436 4 C s 142 9.775785 6 C py
140 -8.963344 6 C s 169 8.300981 7 C s
111 -7.634031 5 C s 198 -6.960020 8 C s
78 -6.088519 4 C s 45 -5.798150 2 C py
170 5.411249 7 C px 199 5.402116 8 C px
Vector 96 Occ=0.000000D+00 E= 6.759451D-01
MO Center= 2.2D+00, -1.2D+00, -2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 8.939192 4 C s 165 7.007184 7 C s
45 -6.493603 2 C py 169 5.876967 7 C s
83 -5.797820 4 C px 142 5.575433 6 C py
39 5.428127 2 C s 194 -5.115129 8 C s
200 -5.104541 8 C py 112 -4.984961 5 C px
Vector 97 Occ=0.000000D+00 E= 6.870905D-01
MO Center= 1.2D+00, -6.1D-01, -2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -2.062477 6 C s 142 1.958792 6 C py
169 1.948638 7 C s 114 1.890474 5 C pz
82 1.489136 4 C s 45 -1.337596 2 C py
43 -1.225633 2 C s 170 1.203972 7 C px
83 -1.043155 4 C px 199 0.961459 8 C px
Vector 98 Occ=0.000000D+00 E= 7.034720D-01
MO Center= 2.2D+00, -1.2D+00, -3.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 10.977534 7 C s 140 -9.375747 6 C s
113 9.247043 5 C py 226 -6.359776 9 S s
82 6.237121 4 C s 39 6.012400 2 C s
43 -6.033636 2 C s 142 5.800352 6 C py
171 5.243342 7 C py 194 -4.881661 8 C s
Vector 99 Occ=0.000000D+00 E= 7.209643D-01
MO Center= 1.7D+00, -3.1D-01, -2.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.630848 5 C s 169 -9.116952 7 C s
198 7.743353 8 C s 43 -5.643559 2 C s
107 -5.552082 5 C s 82 -4.792384 4 C s
78 3.278152 4 C s 83 -2.568209 4 C px
136 2.317479 6 C s 142 -1.893226 6 C py
Vector 100 Occ=0.000000D+00 E= 7.268770D-01
MO Center= 2.4D+00, -3.1D-01, -4.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 18.907977 5 C s 198 12.999723 8 C s
169 -12.831669 7 C s 226 -10.024750 9 S s
107 -9.159557 5 C s 82 -7.271675 4 C s
113 6.873848 5 C py 165 5.627311 7 C s
78 5.301965 4 C s 43 -4.387550 2 C s
Vector 101 Occ=0.000000D+00 E= 7.333116D-01
MO Center= 2.3D+00, -5.7D-01, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.706193 8 C s 82 -18.136350 4 C s
111 15.294667 5 C s 43 -14.867093 2 C s
112 -12.609739 5 C px 113 -10.977445 5 C py
169 -8.653477 7 C s 226 7.158710 9 S s
107 -6.729554 5 C s 44 -6.356284 2 C px
Vector 102 Occ=0.000000D+00 E= 7.396774D-01
MO Center= 2.2D+00, -1.1D+00, -2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.357882 8 C s 82 -3.341293 4 C s
112 -3.043280 5 C px 43 -2.978151 2 C s
113 -2.915470 5 C py 111 2.109102 5 C s
226 1.953782 9 S s 141 1.541811 6 C px
142 1.532327 6 C py 219 1.327638 9 S s
Vector 103 Occ=0.000000D+00 E= 7.505227D-01
MO Center= 2.5D+00, -5.5D-01, -3.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.657523 7 C s 140 5.215718 6 C s
111 -5.051055 5 C s 199 -4.772762 8 C px
45 4.689767 2 C py 138 4.352258 6 C py
165 -4.154335 7 C s 170 -4.140813 7 C px
41 -4.115061 2 C py 83 4.010668 4 C px
Vector 104 Occ=0.000000D+00 E= 7.604622D-01
MO Center= 2.7D+00, -3.8D-01, -3.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.250963 8 C s 107 -5.145845 5 C s
82 -4.493501 4 C s 78 3.425165 4 C s
142 2.881497 6 C py 112 -2.670222 5 C px
113 -2.373897 5 C py 219 2.253991 9 S s
44 -1.937694 2 C px 84 1.892825 4 C py
Vector 105 Occ=0.000000D+00 E= 7.643683D-01
MO Center= 1.9D+00, -1.0D+00, -2.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 11.552478 4 C s 199 10.568108 8 C px
107 -9.275637 5 C s 165 -8.922245 7 C s
45 -8.753339 2 C py 44 -8.154967 2 C px
140 -7.352781 6 C s 111 7.279652 5 C s
194 5.867049 8 C s 82 5.645114 4 C s
Vector 106 Occ=0.000000D+00 E= 7.892637D-01
MO Center= 1.5D+00, -5.8D-01, -7.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 20.500295 6 C s 45 16.510550 2 C py
199 -16.256894 8 C px 39 -15.450642 2 C s
142 -14.853260 6 C py 82 -14.758362 4 C s
78 14.251100 4 C s 170 -12.560782 7 C px
171 -10.438916 7 C py 112 9.846197 5 C px
Vector 107 Occ=0.000000D+00 E= 7.953624D-01
MO Center= 1.2D+00, -1.0D+00, -4.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 4.724135 6 C s 39 -4.232308 2 C s
142 -4.018730 6 C py 199 -3.331533 8 C px
198 -3.212105 8 C s 78 3.037729 4 C s
112 3.040145 5 C px 45 2.960676 2 C py
170 -2.918043 7 C px 43 2.766059 2 C s
Vector 108 Occ=0.000000D+00 E= 8.098510D-01
MO Center= 2.0D+00, -8.6D-01, -3.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 18.050401 5 C s 194 -17.321091 8 C s
165 13.041488 7 C s 226 -10.768670 9 S s
113 9.608082 5 C py 142 -9.603909 6 C py
169 -9.142581 7 C s 140 9.069708 6 C s
82 -9.014986 4 C s 136 -6.422826 6 C s
Vector 109 Occ=0.000000D+00 E= 8.182975D-01
MO Center= 2.3D+00, -4.8D-01, -3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.399579 2 C s 111 -28.218014 5 C s
136 -19.805756 6 C s 83 15.762280 4 C px
107 14.364959 5 C s 112 13.793648 5 C px
84 10.618713 4 C py 45 9.600948 2 C py
165 8.948137 7 C s 198 -8.979209 8 C s
Vector 110 Occ=0.000000D+00 E= 8.244494D-01
MO Center= -1.4D+01, -4.9D-01, 1.8D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 4.411003 10 H s 14 -2.049489 1 O s
252 -1.791973 10 H s 15 -1.279778 1 O px
254 -0.665744 10 H s 10 -0.450611 1 O s
258 -0.431736 10 H px 11 0.406904 1 O px
6 0.251895 1 O s 7 0.251524 1 O px
Vector 111 Occ=0.000000D+00 E= 8.248557D-01
MO Center= 1.8D+00, -9.0D-01, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 19.714841 5 C s 45 -11.680783 2 C py
198 -11.613216 8 C s 83 -10.078347 4 C px
169 -10.097197 7 C s 43 -9.479710 2 C s
82 8.636684 4 C s 199 5.617802 8 C px
78 -5.365246 4 C s 200 5.117802 8 C py
Vector 112 Occ=0.000000D+00 E= 8.354268D-01
MO Center= 1.8D+00, -2.4D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 52.189326 7 C s 43 -20.592002 2 C s
198 -20.649033 8 C s 111 -17.782096 5 C s
84 -17.237140 4 C py 113 12.564506 5 C py
82 11.834745 4 C s 78 -11.748579 4 C s
199 -11.709862 8 C px 142 10.404416 6 C py
Vector 113 Occ=0.000000D+00 E= 8.421958D-01
MO Center= 2.5D+00, -1.4D+00, -3.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.742836 5 C s 43 -5.456816 2 C s
198 -3.282231 8 C s 83 -3.212080 4 C px
142 -3.198780 6 C py 113 2.579568 5 C py
84 -2.563616 4 C py 169 -2.487621 7 C s
170 -2.461778 7 C px 45 -2.382153 2 C py
Vector 114 Occ=0.000000D+00 E= 8.506184D-01
MO Center= 2.0D+00, -5.7D-01, -2.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.567190 8 C s 43 -5.599432 2 C s
112 -5.526693 5 C px 82 -5.338457 4 C s
113 -4.232220 5 C py 111 4.122403 5 C s
226 3.910243 9 S s 39 3.480843 2 C s
140 -3.445718 6 C s 142 3.311961 6 C py
Vector 115 Occ=0.000000D+00 E= 8.581818D-01
MO Center= 2.3D+00, -2.7D-01, -3.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.575596 8 C s 43 -4.581135 2 C s
82 -4.023828 4 C s 112 -3.879945 5 C px
114 2.992094 5 C pz 111 2.763247 5 C s
142 2.591431 6 C py 44 -2.449225 2 C px
219 2.381279 9 S s 140 -2.280289 6 C s
Vector 116 Occ=0.000000D+00 E= 8.644917D-01
MO Center= 2.2D+00, -6.5D-01, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 41.020981 8 C s 43 -30.868438 2 C s
112 -26.897746 5 C px 82 -21.573643 4 C s
111 19.902852 5 C s 141 15.853010 6 C px
226 15.756248 9 S s 142 15.129016 6 C py
44 -14.826797 2 C px 113 -14.804597 5 C py
Vector 117 Occ=0.000000D+00 E= 8.794503D-01
MO Center= 2.6D+00, 5.1D-02, -2.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -11.302901 9 S s 113 11.214705 5 C py
39 -9.972285 2 C s 111 8.006780 5 C s
136 7.482567 6 C s 199 7.296010 8 C px
82 6.273770 4 C s 112 5.556247 5 C px
219 -5.344458 9 S s 45 -5.201981 2 C py
Vector 118 Occ=0.000000D+00 E= 8.841200D-01
MO Center= 1.9D+00, -6.4D-01, -2.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.180537 2 C s 111 -11.216015 5 C s
39 -10.687342 2 C s 198 -9.716090 8 C s
200 -8.313224 8 C py 82 7.905471 4 C s
165 7.647845 7 C s 44 7.556616 2 C px
169 -6.961548 7 C s 112 5.916257 5 C px
Vector 119 Occ=0.000000D+00 E= 8.897053D-01
MO Center= 2.0D+00, -2.9D-01, -2.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.416707 9 S s 165 4.571055 7 C s
198 -4.513806 8 C s 113 -4.435236 5 C py
169 -4.083096 7 C s 200 -3.513590 8 C py
136 -2.801787 6 C s 142 -2.717949 6 C py
78 -2.491351 4 C s 284 -2.095354 13 H s
Vector 120 Occ=0.000000D+00 E= 9.020996D-01
MO Center= 2.4D+00, 1.0D-01, -2.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.643074 8 C s 111 -13.225745 5 C s
169 12.420455 7 C s 226 -9.496424 9 S s
142 8.901744 6 C py 82 -7.929181 4 C s
194 -7.934914 8 C s 45 7.571888 2 C py
165 -5.704386 7 C s 83 5.576902 4 C px
Vector 121 Occ=0.000000D+00 E= 9.194067D-01
MO Center= 2.5D+00, 2.2D-01, -2.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 13.980419 5 C s 194 -12.002705 8 C s
111 -8.967253 5 C s 199 -7.754894 8 C px
39 7.568799 2 C s 136 -7.437886 6 C s
45 7.081909 2 C py 78 -6.311670 4 C s
82 -5.749492 4 C s 44 5.605838 2 C px
Vector 122 Occ=0.000000D+00 E= 9.438948D-01
MO Center= 2.2D+00, -8.6D-01, -2.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.191243 5 C s 107 -3.688588 5 C s
226 -3.125748 9 S s 199 2.560994 8 C px
45 -2.375674 2 C py 113 2.338728 5 C py
78 2.148715 4 C s 136 2.135010 6 C s
43 -1.921324 2 C s 39 -1.870286 2 C s
Vector 123 Occ=0.000000D+00 E= 9.645105D-01
MO Center= 2.7D+00, 4.1D-01, 4.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 12.598330 6 C s 199 -9.408756 8 C px
142 -9.047295 6 C py 45 8.443569 2 C py
112 7.062740 5 C px 170 -7.084210 7 C px
108 -6.334742 5 C px 82 -6.280155 4 C s
138 6.061637 6 C py 43 5.911908 2 C s
Vector 124 Occ=0.000000D+00 E= 9.777587D-01
MO Center= 2.2D+00, 1.7D-01, -2.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 11.378766 4 C s 39 -9.327807 2 C s
107 -4.883601 5 C s 80 -4.384042 4 C py
44 -4.062395 2 C px 108 3.923333 5 C px
198 3.503899 8 C s 169 3.406043 7 C s
84 -3.220588 4 C py 43 -2.917590 2 C s
Vector 125 Occ=0.000000D+00 E= 9.845860D-01
MO Center= 2.5D+00, -1.8D-01, -3.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 17.456635 7 C s 198 14.449122 8 C s
136 -12.059725 6 C s 194 -11.402956 8 C s
39 7.923855 2 C s 113 -7.793798 5 C py
107 7.455805 5 C s 82 -6.905610 4 C s
112 -6.890451 5 C px 226 6.156251 9 S s
Vector 126 Occ=0.000000D+00 E= 9.873309D-01
MO Center= 1.9D+00, -7.0D-01, -2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 4.036809 6 C s 136 3.150116 6 C s
108 -2.991073 5 C px 199 -2.843913 8 C px
142 -2.719019 6 C py 45 2.564010 2 C py
138 2.544747 6 C py 195 2.493625 8 C px
109 2.299126 5 C py 165 -2.255387 7 C s
Vector 127 Occ=0.000000D+00 E= 1.007173D+00
MO Center= 2.5D+00, -2.7D-01, -1.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.377591 6 C s 140 -11.713627 6 C s
165 -9.859021 7 C s 199 9.161646 8 C px
142 7.892646 6 C py 170 7.879978 7 C px
198 6.351642 8 C s 45 -5.993231 2 C py
107 -5.457925 5 C s 167 -5.481067 7 C py
Vector 128 Occ=0.000000D+00 E= 1.016842D+00
MO Center= 2.2D+00, -1.8D-01, -1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 11.382299 4 C s 45 -8.819913 2 C py
165 8.802181 7 C s 140 -8.489768 6 C s
199 7.800090 8 C px 195 -7.545187 8 C px
78 -6.142170 4 C s 41 5.913207 2 C py
170 5.726888 7 C px 166 -5.660819 7 C px
Vector 129 Occ=0.000000D+00 E= 1.019271D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.209146 10 H pz 13 -0.450471 1 O pz
259 0.203727 10 H py 258 0.200481 10 H px
17 -0.162026 1 O pz 9 -0.104536 1 O pz
12 -0.075899 1 O py 11 -0.074748 1 O px
257 -0.065118 10 H pz 5 -0.057063 1 O pz
Vector 130 Occ=0.000000D+00 E= 1.019272D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 1.225126 10 H py 12 -0.456433 1 O py
260 -0.206856 10 H pz 16 -0.164168 1 O py
8 -0.105917 1 O py 13 0.077063 1 O pz
256 -0.065978 10 H py 4 -0.057817 1 O py
19 0.033956 1 O dxy 17 0.027719 1 O pz
Vector 131 Occ=0.000000D+00 E= 1.072162D+00
MO Center= 2.4D+00, -4.2D-01, -3.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.001909 6 C s 169 -6.898710 7 C s
165 -6.117611 7 C s 111 5.040954 5 C s
107 -4.778388 5 C s 142 -4.592581 6 C py
140 4.294907 6 C s 219 3.708628 9 S s
137 -3.393504 6 C px 194 3.241255 8 C s
Vector 132 Occ=0.000000D+00 E= 1.087564D+00
MO Center= 2.3D+00, -1.3D-01, -1.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 11.566096 5 C s 78 -6.474213 4 C s
111 5.557432 5 C s 136 -5.390751 6 C s
137 3.953179 6 C px 169 -3.081000 7 C s
194 -3.058519 8 C s 79 -2.870297 4 C px
113 2.824606 5 C py 165 2.724168 7 C s
Vector 133 Occ=0.000000D+00 E= 1.099173D+00
MO Center= 2.3D+00, -1.8D-01, -1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 11.757407 5 C s 136 -9.088902 6 C s
198 5.357777 8 C s 109 -5.051068 5 C py
137 4.190192 6 C px 78 -3.466561 4 C s
80 3.161348 4 C py 196 2.662881 8 C py
111 2.614356 5 C s 165 2.460978 7 C s
Vector 134 Occ=0.000000D+00 E= 1.140141D+00
MO Center= 2.9D+00, 9.3D-01, -7.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 12.928317 4 C s 108 11.740492 5 C px
138 -7.297405 6 C py 165 -6.823029 7 C s
79 5.634936 4 C px 194 5.220351 8 C s
109 -4.375513 5 C py 39 -4.195570 2 C s
136 -4.191421 6 C s 107 -4.159576 5 C s
Vector 135 Occ=0.000000D+00 E= 1.188482D+00
MO Center= 1.9D+00, -5.5D-01, -4.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -10.058052 8 C s 39 9.319726 2 C s
78 -8.860111 4 C s 107 6.703619 5 C s
165 6.670925 7 C s 40 6.259281 2 C px
196 -3.895409 8 C py 136 -3.833453 6 C s
43 3.558800 2 C s 80 3.096070 4 C py
Vector 136 Occ=0.000000D+00 E= 1.195868D+00
MO Center= -1.6D+01, -4.4D-01, 2.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.546554 1 O px 252 -3.508555 10 H s
10 2.808879 1 O s 258 1.846938 10 H px
15 -1.222634 1 O px 14 -0.803348 1 O s
13 -0.570573 1 O pz 253 0.509511 10 H s
24 0.413101 1 O dxx 7 -0.356203 1 O px
Vector 137 Occ=0.000000D+00 E= 1.199755D+00
MO Center= 1.6D+00, -8.3D-01, -3.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 24.339168 2 C s 78 -23.079972 4 C s
194 -22.812799 8 C s 107 20.455169 5 C s
165 19.040275 7 C s 40 14.188914 2 C px
136 -13.684799 6 C s 80 9.073827 4 C py
196 -8.108947 8 C py 79 -6.814355 4 C px
Vector 138 Occ=0.000000D+00 E= 1.225837D+00
MO Center= 1.9D+00, -7.3D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 9.819923 9 S s 78 -8.060241 4 C s
113 -6.855793 5 C py 43 -6.772889 2 C s
194 -6.560931 8 C s 169 -6.490770 7 C s
111 6.316183 5 C s 136 -6.059234 6 C s
112 -5.579902 5 C px 83 -3.498108 4 C px
Vector 139 Occ=0.000000D+00 E= 1.231083D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.598383 1 O s 14 -3.616727 1 O s
6 -2.472600 1 O s 252 -1.486184 10 H s
27 -1.209658 1 O dyy 29 -1.208448 1 O dzz
24 -1.161348 1 O dxx 253 1.113208 10 H s
11 1.039726 1 O px 15 -0.846581 1 O px
Vector 140 Occ=0.000000D+00 E= 1.231961D+00
MO Center= 1.3D+00, -7.1D-01, -2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.219796 2 C pz 81 -1.651315 4 C pz
197 -1.466012 8 C pz 169 -1.183027 7 C s
136 -1.152574 6 C s 226 1.033199 9 S s
111 0.913237 5 C s 210 0.761850 8 C dxz
96 0.738443 4 C dyz 123 -0.732458 5 C dxz
Vector 141 Occ=0.000000D+00 E= 1.248080D+00
MO Center= 1.4D+00, -5.4D-01, -2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 9.579566 6 C s 39 -6.707166 2 C s
165 -6.732206 7 C s 109 6.605493 5 C py
194 6.350028 8 C s 107 -6.059796 5 C s
80 -5.784118 4 C py 140 5.627833 6 C s
142 -4.715802 6 C py 78 3.955042 4 C s
Vector 142 Occ=0.000000D+00 E= 1.259909D+00
MO Center= 1.8D+00, -8.8D-01, -2.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 14.546952 4 C s 39 -10.121378 2 C s
107 -9.571402 5 C s 165 -9.553347 7 C s
136 7.732549 6 C s 194 7.520857 8 C s
108 5.717884 5 C px 82 5.619137 4 C s
140 -5.518501 6 C s 79 5.268510 4 C px
Vector 143 Occ=0.000000D+00 E= 1.276426D+00
MO Center= 2.2D+00, -7.0D-01, -2.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 12.851030 4 C s 165 -10.410495 7 C s
39 -9.948203 2 C s 136 9.941501 6 C s
107 -9.331976 5 C s 194 7.097815 8 C s
109 5.157974 5 C py 108 5.025613 5 C px
137 -4.970953 6 C px 80 -4.635799 4 C py
Vector 144 Occ=0.000000D+00 E= 1.311227D+00
MO Center= 2.4D+00, 5.1D-02, -2.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 15.374500 4 C s 136 15.000841 6 C s
39 -13.165616 2 C s 165 -13.003068 7 C s
107 -11.829615 5 C s 137 -7.933180 6 C px
109 7.708258 5 C py 194 7.528026 8 C s
108 6.667462 5 C px 79 6.196475 4 C px
Vector 145 Occ=0.000000D+00 E= 1.348846D+00
MO Center= 1.4D+00, -1.3D+00, -2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.111307 2 C s 78 -7.778703 4 C s
80 6.320312 4 C py 107 5.181421 5 C s
196 -4.041261 8 C py 195 3.552335 8 C px
194 -3.049199 8 C s 109 -2.825720 5 C py
35 2.760789 2 C s 199 -2.713819 8 C px
Vector 146 Occ=0.000000D+00 E= 1.359027D+00
MO Center= -1.5D+01, -4.5D-01, 2.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.662161 1 O pz 9 -0.839692 1 O pz
17 -0.703340 1 O pz 11 0.273303 1 O px
5 -0.260979 1 O pz 12 0.195705 1 O py
260 -0.184617 10 H pz 7 -0.137989 1 O px
15 -0.115722 1 O px 8 -0.098867 1 O py
Vector 147 Occ=0.000000D+00 E= 1.359029D+00
MO Center= -1.5D+01, -4.5D-01, 2.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.683767 1 O py 8 -0.850593 1 O py
16 -0.712496 1 O py 4 -0.264367 1 O py
13 -0.201035 1 O pz 259 -0.187004 10 H py
9 0.101562 1 O pz 17 0.085064 1 O pz
25 -0.036648 1 O dxy 5 0.031566 1 O pz
Vector 148 Occ=0.000000D+00 E= 1.364351D+00
MO Center= 2.0D+00, -3.4D-01, -3.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 9.168498 4 C s 165 -8.804876 7 C s
138 -5.976402 6 C py 136 -5.178010 6 C s
198 5.011100 8 C s 74 -4.252152 4 C s
79 3.159997 4 C px 108 3.135727 5 C px
167 -3.132801 7 C py 97 -2.796035 4 C dzz
Vector 149 Occ=0.000000D+00 E= 1.382317D+00
MO Center= 2.5D+00, -6.3D-01, -3.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 11.429317 5 C s 140 -8.569436 6 C s
39 -7.902989 2 C s 199 6.450299 8 C px
138 -6.243080 6 C py 198 5.991248 8 C s
226 -5.889162 9 S s 43 5.810558 2 C s
142 5.753176 6 C py 170 5.486745 7 C px
Vector 150 Occ=0.000000D+00 E= 1.392036D+00
MO Center= 2.5D+00, -4.4D-01, -2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 11.351438 7 C s 194 -10.249002 8 C s
111 -7.418900 5 C s 107 6.545902 5 C s
43 5.869690 2 C s 195 -5.392114 8 C px
109 -4.300856 5 C py 138 3.557718 6 C py
226 3.415206 9 S s 190 3.093341 8 C s
Vector 151 Occ=0.000000D+00 E= 1.420322D+00
MO Center= 1.7D+00, -9.4D-01, -2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 14.396765 7 C s 82 13.092806 4 C s
45 -10.867909 2 C py 41 10.199245 2 C py
136 -9.640699 6 C s 78 -9.591385 4 C s
198 -8.565320 8 C s 199 7.830895 8 C px
195 -7.200287 8 C px 80 6.689796 4 C py
Vector 152 Occ=0.000000D+00 E= 1.433945D+00
MO Center= 2.0D+00, -7.7D-01, -2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.107151 2 C dyz 96 1.475959 4 C dyz
212 1.370894 8 C dyz 123 -1.319281 5 C dxz
154 1.211345 6 C dyz 181 1.157499 7 C dxz
197 1.071394 8 C pz 111 0.900819 5 C s
226 0.843779 9 S s 152 -0.707299 6 C dxz
Vector 153 Occ=0.000000D+00 E= 1.471629D+00
MO Center= 2.2D+00, -3.6D-01, -1.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.367327 5 C s 169 -2.052746 7 C s
226 2.009215 9 S s 39 -1.728198 2 C s
136 -1.700420 6 C s 94 1.515811 4 C dxz
142 -1.476359 6 C py 183 1.412848 7 C dyz
78 1.403913 4 C s 113 -1.409576 5 C py
Vector 154 Occ=0.000000D+00 E= 1.475640D+00
MO Center= 1.4D+00, -3.3D-01, -1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.465051 2 C s 78 -7.695589 4 C s
43 -7.455794 2 C s 41 5.231812 2 C py
111 5.246773 5 C s 107 -5.085285 5 C s
80 4.583102 4 C py 45 -4.206419 2 C py
35 -3.950295 2 C s 82 3.716659 4 C s
Vector 155 Occ=0.000000D+00 E= 1.494671D+00
MO Center= 2.5D+00, 8.8D-01, 1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.805678 5 C s 39 8.031376 2 C s
43 -7.977339 2 C s 83 -5.128906 4 C px
78 -4.566283 4 C s 194 -3.960288 8 C s
45 -3.723391 2 C py 80 3.440877 4 C py
79 2.932108 4 C px 84 -2.696093 4 C py
Vector 156 Occ=0.000000D+00 E= 1.517002D+00
MO Center= 1.1D+00, -5.4D-01, -2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 9.852662 4 C s 107 -7.175502 5 C s
165 5.790295 7 C s 39 -4.078090 2 C s
169 -3.882339 7 C s 74 -3.593656 4 C s
92 -2.980732 4 C dxx 195 -2.716720 8 C px
111 2.611890 5 C s 226 -2.617808 9 S s
Vector 157 Occ=0.000000D+00 E= 1.526212D+00
MO Center= 2.2D+00, -4.5D-01, -2.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 6.505134 4 C s 107 -4.767693 5 C s
111 3.064366 5 C s 165 2.801909 7 C s
136 2.283833 6 C s 194 -2.166061 8 C s
169 -1.914461 7 C s 74 -1.896482 4 C s
79 1.866525 4 C px 84 -1.862662 4 C py
Vector 158 Occ=0.000000D+00 E= 1.531597D+00
MO Center= 1.8D+00, -2.9D-01, -3.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.831766 5 C s 169 -6.236479 7 C s
136 -5.977657 6 C s 109 -5.139492 5 C py
80 4.357237 4 C py 138 -4.348350 6 C py
41 4.230232 2 C py 39 4.208033 2 C s
78 -4.157425 4 C s 45 -4.135028 2 C py
Vector 159 Occ=0.000000D+00 E= 1.548611D+00
MO Center= 2.1D+00, -1.1D+00, -2.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.140366 2 C s 107 -11.215323 5 C s
194 -9.485510 8 C s 43 -8.810564 2 C s
198 7.682051 8 C s 78 7.506493 4 C s
111 6.972292 5 C s 82 -6.794196 4 C s
196 -5.990578 8 C py 195 4.799626 8 C px
Vector 160 Occ=0.000000D+00 E= 1.553938D+00
MO Center= 1.7D+00, -5.3D-01, -2.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -9.155659 4 C s 39 8.515924 2 C s
136 7.346147 6 C s 41 7.240437 2 C py
43 -6.983133 2 C s 107 -6.570262 5 C s
45 -6.502252 2 C py 83 -6.263097 4 C px
79 5.765927 4 C px 82 5.680010 4 C s
Vector 161 Occ=0.000000D+00 E= 1.566255D+00
MO Center= 2.5D+00, -1.1D+00, -2.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -8.461306 7 C s 107 7.997065 5 C s
138 -7.130282 6 C py 169 5.988766 7 C s
78 5.707000 4 C s 108 4.881714 5 C px
111 -4.176049 5 C s 109 -3.288079 5 C py
194 -3.225075 8 C s 166 -2.960306 7 C px
Vector 162 Occ=0.000000D+00 E= 1.569728D+00
MO Center= 2.3D+00, -7.7D-01, -3.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 16.009186 5 C s 111 -9.137246 5 C s
78 -7.876692 4 C s 169 7.174249 7 C s
165 -6.803369 7 C s 198 -6.290245 8 C s
39 4.764801 2 C s 109 -4.699419 5 C py
138 -4.071998 6 C py 136 -4.050429 6 C s
Vector 163 Occ=0.000000D+00 E= 1.583920D+00
MO Center= 2.5D+00, -1.2D+00, -3.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.666934 6 C s 226 -7.493205 9 S s
112 6.645215 5 C px 113 6.497527 5 C py
41 -6.391091 2 C py 108 -6.235687 5 C px
79 -6.113548 4 C px 45 5.801642 2 C py
199 -5.591697 8 C px 140 5.237940 6 C s
Vector 164 Occ=0.000000D+00 E= 1.588786D+00
MO Center= 2.3D+00, -1.2D+00, -2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.105646 2 C s 194 -7.811397 8 C s
43 6.682371 2 C s 111 -6.337595 5 C s
136 6.339360 6 C s 78 -4.829822 4 C s
170 4.805031 7 C px 107 -4.487952 5 C s
166 -4.236223 7 C px 200 -4.196357 8 C py
Vector 165 Occ=0.000000D+00 E= 1.603420D+00
MO Center= 2.0D+00, -2.7D-01, -2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 11.390636 4 C s 165 9.502859 7 C s
107 -8.898884 5 C s 108 8.259802 5 C px
39 -7.997159 2 C s 79 7.432599 4 C px
198 6.597938 8 C s 82 -5.674650 4 C s
136 -5.640080 6 C s 138 -5.047853 6 C py
Vector 166 Occ=0.000000D+00 E= 1.620759D+00
MO Center= 1.7D+00, -8.8D-01, -2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 16.166376 8 C s 111 -10.304493 5 C s
82 9.214976 4 C s 198 -9.166448 8 C s
43 8.065742 2 C s 165 -6.527831 7 C s
107 5.971872 5 C s 136 -5.922623 6 C s
140 -5.528158 6 C s 169 5.498054 7 C s
Vector 167 Occ=0.000000D+00 E= 1.645647D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.270808 1 O s 258 2.254151 10 H px
253 -2.162047 10 H s 252 -1.574202 10 H s
14 1.000687 1 O s 7 0.790221 1 O px
15 0.649163 1 O px 11 0.591246 1 O px
260 -0.362648 10 H pz 6 0.326135 1 O s
Vector 168 Occ=0.000000D+00 E= 1.673962D+00
MO Center= 2.1D+00, -1.0D+00, -3.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 18.401303 5 C s 165 13.839757 7 C s
78 -13.153985 4 C s 39 12.424655 2 C s
136 -10.928078 6 C s 199 -5.647818 8 C px
111 -4.976823 5 C s 137 4.985254 6 C px
169 4.850486 7 C s 194 -4.764294 8 C s
Vector 169 Occ=0.000000D+00 E= 1.711488D+00
MO Center= 2.6D+00, -5.7D-02, -8.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -16.375807 7 C s 136 16.251448 6 C s
194 12.213153 8 C s 107 -10.549798 5 C s
78 9.221219 4 C s 39 -8.827788 2 C s
198 -6.964633 8 C s 219 -6.497879 9 S s
113 6.074130 5 C py 43 -6.022448 2 C s
Vector 170 Occ=0.000000D+00 E= 1.717900D+00
MO Center= 2.1D+00, -6.7D-01, -5.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 13.772752 6 C s 165 -13.315662 7 C s
194 11.943909 8 C s 169 7.450405 7 C s
43 -6.576402 2 C s 78 6.138385 4 C s
107 -6.056162 5 C s 39 -5.705649 2 C s
198 -4.483327 8 C s 84 -4.432352 4 C py
Vector 171 Occ=0.000000D+00 E= 1.727892D+00
MO Center= 1.0D+00, -9.2D-01, -2.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.782350 2 C s 198 -20.679992 8 C s
39 -16.647043 2 C s 111 -16.541003 5 C s
112 15.550264 5 C px 194 12.230444 8 C s
44 10.012516 2 C px 82 9.302072 4 C s
140 8.911210 6 C s 142 -8.891655 6 C py
Vector 172 Occ=0.000000D+00 E= 1.737475D+00
MO Center= 2.9D+00, 6.5D-01, -3.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 13.004939 5 C s 136 -12.889398 6 C s
194 -11.983481 8 C s 165 11.456708 7 C s
219 -10.016247 9 S s 78 -9.595798 4 C s
112 8.900524 5 C px 198 -8.826856 8 C s
142 -7.645043 6 C py 169 -7.209966 7 C s
Vector 173 Occ=0.000000D+00 E= 1.746122D+00
MO Center= 1.8D+00, -4.7D-01, -2.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 29.945471 7 C s 111 -14.330480 5 C s
78 -13.460086 4 C s 198 -12.263010 8 C s
82 8.630300 4 C s 84 -8.374628 4 C py
113 7.273412 5 C py 165 -6.854043 7 C s
142 6.727240 6 C py 43 -6.573395 2 C s
Vector 174 Occ=0.000000D+00 E= 1.798547D+00
MO Center= 2.1D+00, -8.8D-01, -2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -2.906558 6 C dyz 57 2.791871 2 C dyz
123 2.497668 5 C dxz 210 -2.492065 8 C dxz
181 -2.324660 7 C dxz 94 2.312176 4 C dxz
183 -1.535950 7 C dyz 212 1.519281 8 C dyz
125 -1.402310 5 C dyz 96 1.376608 4 C dyz
Vector 175 Occ=0.000000D+00 E= 1.865468D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.828444 1 O dyy 29 -0.805962 1 O dzz
28 -0.495078 1 O dyz 26 -0.273821 1 O dxz
25 -0.031079 1 O dxy
Vector 176 Occ=0.000000D+00 E= 1.865468D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.634271 1 O dyz 25 0.277369 1 O dxy
29 -0.248254 1 O dzz 27 0.246763 1 O dyy
26 -0.031974 1 O dxz
Vector 177 Occ=0.000000D+00 E= 1.868241D+00
MO Center= 2.5D+00, -1.2D+00, -3.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 9.825634 6 C s 199 -9.105062 8 C px
198 -8.832539 8 C s 194 8.122127 8 C s
142 -7.905738 6 C py 45 7.073710 2 C py
111 -6.835360 5 C s 170 -5.824410 7 C px
43 5.750367 2 C s 83 5.152417 4 C px
Vector 178 Occ=0.000000D+00 E= 1.893606D+00
MO Center= 2.3D+00, -9.8D-01, -3.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.438381 6 C s 140 -5.467105 6 C s
167 -3.741619 7 C py 200 -3.614203 8 C py
39 -3.513188 2 C s 82 3.514426 4 C s
138 -3.420439 6 C py 165 -3.425584 7 C s
170 3.338426 7 C px 199 3.056599 8 C px
Vector 179 Occ=0.000000D+00 E= 1.915431D+00
MO Center= 2.7D+00, 4.7D-01, -3.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -4.563930 6 C s 39 4.285048 2 C s
272 3.534028 12 H s 82 -3.424602 4 C s
60 -2.570354 3 H s 45 2.525768 2 C py
150 -2.521067 6 C dxx 199 -2.283509 8 C px
84 2.268352 4 C py 44 -2.243315 2 C px
Vector 180 Occ=0.000000D+00 E= 1.956120D+00
MO Center= 2.8D+00, 6.0D-01, -3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.839319 2 C s 82 6.553011 4 C s
198 -4.862335 8 C s 111 -4.238888 5 C s
200 -3.878815 8 C py 45 -3.500320 2 C py
60 -3.480809 3 H s 140 -3.227796 6 C s
53 2.924491 2 C dxx 170 2.907555 7 C px
Vector 181 Occ=0.000000D+00 E= 1.987050D+00
MO Center= 3.4D+00, 1.9D+00, -4.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 3.604665 9 S pz 226 3.008096 9 S s
136 -2.294180 6 C s 78 -2.153671 4 C s
107 2.135951 5 C s 292 -2.042904 14 H s
232 -1.871866 9 S pz 113 -1.787801 5 C py
250 1.597190 9 S dzz 238 -1.555704 9 S pz
Vector 182 Occ=0.000000D+00 E= 2.090691D+00
MO Center= 2.4D+00, 5.1D-01, -3.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 7.745672 4 C s 108 7.180389 5 C px
79 5.264428 4 C px 138 -4.272569 6 C py
39 -3.973092 2 C s 107 -3.602123 5 C s
93 3.513092 4 C dxy 122 3.004207 5 C dxy
111 -2.814194 5 C s 40 -2.617796 2 C px
Vector 183 Occ=0.000000D+00 E= 2.120479D+00
MO Center= 2.9D+00, 5.3D-01, -3.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.093212 8 C s 109 -4.115056 5 C py
136 -3.762190 6 C s 107 3.543533 5 C s
142 3.268897 6 C py 140 -3.051637 6 C s
138 -2.820415 6 C py 153 -2.798395 6 C dyy
226 -2.745371 9 S s 121 2.645585 5 C dxx
Vector 184 Occ=0.000000D+00 E= 2.152737D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.941002 1 O dxz 260 -0.840112 10 H pz
13 0.490185 1 O pz 24 0.321304 1 O dxx
29 -0.320570 1 O dzz 258 -0.135495 10 H px
11 0.079026 1 O px 257 0.063501 10 H pz
28 -0.062495 1 O dyz 9 -0.043926 1 O pz
Vector 185 Occ=0.000000D+00 E= 2.152738D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.016014 1 O dxy 259 -0.850613 10 H py
12 0.496308 1 O py 28 -0.323563 1 O dyz
256 0.064294 10 H py 27 -0.059132 1 O dyy
24 0.053602 1 O dxx 8 -0.044477 1 O py
26 -0.043015 1 O dxz 4 -0.025535 1 O py
Vector 186 Occ=0.000000D+00 E= 2.160303D+00
MO Center= 1.4D+00, -1.7D-01, -2.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.112933 4 C dxy 78 6.628027 4 C s
122 6.250018 5 C dxy 54 5.139156 2 C dxy
107 -4.115044 5 C s 41 -4.091777 2 C py
262 4.030038 11 H s 198 -3.484513 8 C s
138 3.381178 6 C py 80 -3.224894 4 C py
Vector 187 Occ=0.000000D+00 E= 2.185852D+00
MO Center= 1.7D+00, -1.9D-01, -2.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.907089 2 C s 43 4.965535 2 C s
92 -4.161355 4 C dxx 78 -4.045191 4 C s
262 3.983670 11 H s 56 3.694674 2 C dyy
111 -3.357986 5 C s 74 -3.123923 4 C s
122 2.869479 5 C dxy 226 -2.880055 9 S s
Vector 188 Occ=0.000000D+00 E= 2.205293D+00
MO Center= 2.0D+00, -1.2D+00, -2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.752437 7 C s 93 4.175513 4 C dxy
195 -4.100418 8 C px 262 4.001848 11 H s
136 -3.067284 6 C s 39 -2.845346 2 C s
208 2.832108 8 C dxx 169 2.726175 7 C s
180 2.606626 7 C dxy 41 2.587857 2 C py
Vector 189 Occ=0.000000D+00 E= 2.246377D+00
MO Center= 2.2D+00, -1.2D+00, -3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 6.300001 8 C dxy 180 5.847582 7 C dxy
93 -5.235377 4 C dxy 208 -5.137783 8 C dxx
56 5.061903 2 C dyy 153 -5.001330 6 C dyy
122 -4.387662 5 C dxy 179 4.397954 7 C dxx
161 3.908208 7 C s 262 -3.490019 11 H s
Vector 190 Occ=0.000000D+00 E= 2.360555D+00
MO Center= 3.0D+00, 1.3D+00, -4.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.137349 4 C dyy 74 4.891142 4 C s
78 -4.730980 4 C s 198 4.710387 8 C s
262 -4.481300 11 H s 107 4.023612 5 C s
35 -3.708912 2 C s 124 -3.615072 5 C dyy
53 -3.457982 2 C dxx 39 3.342178 2 C s
Vector 191 Occ=0.000000D+00 E= 2.371849D+00
MO Center= 3.2D+00, 1.6D+00, -4.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.922409 8 C s 95 3.538371 4 C dyy
74 3.498092 4 C s 136 -3.405134 6 C s
107 3.200299 5 C s 262 -3.086994 11 H s
78 -2.974714 4 C s 35 -2.620853 2 C s
39 2.526699 2 C s 121 -2.536141 5 C dxx
Vector 192 Occ=0.000000D+00 E= 2.418999D+00
MO Center= 3.3D+00, 1.9D+00, -4.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.442223 5 C s 262 -2.583363 11 H s
53 -2.494351 2 C dxx 95 2.472946 4 C dyy
74 2.402675 4 C s 219 -2.206528 9 S s
60 2.146428 3 H s 35 -2.008128 2 C s
165 -1.763629 7 C s 93 -1.624372 4 C dxy
Vector 193 Occ=0.000000D+00 E= 2.500271D+00
MO Center= 2.4D+00, 1.9D-01, -3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 9.070053 2 C dxx 60 -8.332518 3 H s
35 5.899228 2 C s 282 5.787180 13 H s
211 -5.617764 8 C dyy 262 5.388296 11 H s
39 -4.867796 2 C s 95 -4.787784 4 C dyy
93 4.033502 4 C dxy 190 -3.964336 8 C s
Vector 194 Occ=0.000000D+00 E= 2.521857D+00
MO Center= 3.3D+00, 1.8D+00, -3.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 8.763973 4 C s 39 -5.672558 2 C s
108 4.858601 5 C px 140 -3.929681 6 C s
82 3.639047 4 C s 53 3.256997 2 C dxx
136 -3.161691 6 C s 142 3.162701 6 C py
111 -3.085559 5 C s 60 -2.828935 3 H s
Vector 195 Occ=0.000000D+00 E= 2.530148D+00
MO Center= 2.9D+00, 1.1D+00, -3.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.168189 2 C dxx 60 -4.912703 3 H s
136 -4.804940 6 C s 39 -4.357103 2 C s
282 4.153744 13 H s 211 -3.623142 8 C dyy
107 3.419022 5 C s 150 3.423247 6 C dxx
209 -3.287272 8 C dxy 272 -2.860634 12 H s
Vector 196 Occ=0.000000D+00 E= 2.545884D+00
MO Center= -1.5D+01, -4.6D-01, 1.9D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.143553 10 H s 10 -5.476070 1 O s
11 -3.735836 1 O px 258 -2.697881 10 H px
253 -1.941189 10 H s 14 1.564608 1 O s
24 -1.501401 1 O dxx 15 1.041083 1 O px
251 -0.862320 10 H s 26 0.675411 1 O dxz
Vector 197 Occ=0.000000D+00 E= 2.683862D+00
MO Center= 3.1D+00, 1.3D+00, -3.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.262787 5 C s 169 -4.016010 7 C s
43 -3.453429 2 C s 107 -3.386954 5 C s
109 -3.050776 5 C py 93 2.865808 4 C dxy
83 -2.668896 4 C px 262 2.441333 11 H s
234 -2.271507 9 S py 142 -2.140385 6 C py
Vector 198 Occ=0.000000D+00 E= 2.826714D+00
MO Center= 2.7D+00, 7.6D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.737033 5 C s 198 -3.421078 8 C s
219 -3.235830 9 S s 142 -2.575587 6 C py
113 2.541660 5 C py 292 2.389535 14 H s
84 -2.367217 4 C py 43 -2.312139 2 C s
169 -1.896366 7 C s 83 -1.813561 4 C px
Vector 199 Occ=0.000000D+00 E= 2.858292D+00
MO Center= 2.6D+00, 5.2D-01, 1.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.430903 5 C s 43 -3.607121 2 C s
198 -3.193272 8 C s 169 -3.047057 7 C s
142 -2.861849 6 C py 219 -2.837389 9 S s
292 2.724479 14 H s 83 -2.675312 4 C px
84 -2.617916 4 C py 45 -2.150427 2 C py
Vector 200 Occ=0.000000D+00 E= 2.934579D+00
MO Center= -1.5D+01, -4.7D-01, 1.9D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.101962 1 O s 27 -1.380967 1 O dyy
29 -1.344531 1 O dzz 251 -1.230471 10 H s
11 1.202918 1 O px 253 -1.040086 10 H s
258 0.648349 10 H px 14 -0.510748 1 O s
6 -0.504284 1 O s 26 -0.468519 1 O dxz
Vector 201 Occ=0.000000D+00 E= 2.995849D+00
MO Center= 2.0D+00, -9.0D-01, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.956167 5 C s 169 -1.005603 7 C s
135 0.926426 6 C pz 38 -0.914522 2 C pz
193 -0.866045 8 C pz 43 -0.845656 2 C s
142 -0.814352 6 C py 83 -0.757424 4 C px
107 -0.754428 5 C s 198 -0.722207 8 C s
Vector 202 Occ=0.000000D+00 E= 3.004741D+00
MO Center= 1.4D+00, -6.2D-01, -2.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.230232 4 C pz 193 -0.999759 8 C pz
73 -0.904990 4 C pz 189 0.749268 8 C pz
57 -0.699072 2 C dyz 123 0.511710 5 C dxz
38 0.491094 2 C pz 111 0.452577 5 C s
135 -0.390536 6 C pz 43 -0.368456 2 C s
Vector 203 Occ=0.000000D+00 E= 3.027917D+00
MO Center= 2.2D+00, -4.4D-01, -2.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.404763 5 C s 43 -1.381550 2 C s
142 -1.168131 6 C py 169 -1.103200 7 C s
198 -1.087930 8 C s 135 -1.017664 6 C pz
107 -0.902665 5 C s 38 -0.883959 2 C pz
83 -0.881919 4 C px 84 -0.854209 4 C py
Vector 204 Occ=0.000000D+00 E= 3.039565D+00
MO Center= 6.5D-01, -9.5D-01, -1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.676351 3 H s 43 3.950515 2 C s
40 3.007186 2 C px 198 2.542299 8 C s
282 2.543317 13 H s 226 -2.468240 9 S s
109 1.947879 5 C py 53 -1.876317 2 C dxx
39 1.639863 2 C s 262 1.590467 11 H s
Vector 205 Occ=0.000000D+00 E= 3.053250D+00
MO Center= 2.5D+00, -9.6D-01, -3.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.699039 5 C s 198 -1.622391 8 C s
43 -1.478388 2 C s 169 -1.286418 7 C s
164 -1.263727 7 C pz 142 -1.194685 6 C py
83 -1.177055 4 C px 84 -1.148353 4 C py
107 -1.033461 5 C s 45 -1.016535 2 C py
Vector 206 Occ=0.000000D+00 E= 3.161323D+00
MO Center= 2.0D+00, -3.7D-01, -3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.743627 11 H s 78 4.262500 4 C s
80 -4.222350 4 C py 272 -3.609136 12 H s
39 -3.083734 2 C s 165 2.602913 7 C s
79 2.538458 4 C px 137 2.358276 6 C px
132 2.265837 6 C s 282 -2.200752 13 H s
Vector 207 Occ=0.000000D+00 E= 3.206220D+00
MO Center= 2.4D+00, -1.2D+00, -3.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.047923 6 C s 137 -3.793841 6 C px
282 -3.588727 13 H s 198 -3.497930 8 C s
272 3.506100 12 H s 82 3.263331 4 C s
194 -3.189555 8 C s 43 3.045396 2 C s
196 -2.980373 8 C py 107 -2.946611 5 C s
Vector 208 Occ=0.000000D+00 E= 3.217601D+00
MO Center= 2.1D+00, -6.5D-01, -3.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.223219 6 C s 107 -3.215590 5 C s
137 -3.109164 6 C px 140 3.120598 6 C s
272 3.108662 12 H s 282 -2.812705 13 H s
196 -2.268737 8 C py 194 -2.160882 8 C s
142 -2.103353 6 C py 132 -2.017343 6 C s
Vector 209 Occ=0.000000D+00 E= 3.256619D+00
MO Center= 1.8D+00, -7.0D-01, -2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -1.329493 8 C s 111 1.305263 5 C s
113 1.107359 5 C py 142 -1.060851 6 C py
136 1.031346 6 C s 226 -0.916958 9 S s
140 0.829300 6 C s 107 -0.815027 5 C s
194 -0.812618 8 C s 49 -0.802422 2 C dxz
Vector 210 Occ=0.000000D+00 E= 3.277589D+00
MO Center= 1.9D+00, -6.5D-01, -2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.861873 2 C dyz 117 0.766338 5 C dxz
88 -0.752675 4 C dxz 148 0.734004 6 C dyz
198 -0.654312 8 C s 204 0.616430 8 C dxz
175 -0.542732 7 C dxz 82 0.521345 4 C s
111 0.508420 5 C s 169 -0.486443 7 C s
Vector 211 Occ=0.000000D+00 E= 3.325286D+00
MO Center= 2.2D+00, -1.0D+00, -2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.339025 5 C s 164 1.004602 7 C pz
106 0.806685 5 C pz 55 0.750202 2 C dxz
193 -0.748735 8 C pz 142 -0.720736 6 C py
198 -0.719782 8 C s 113 0.692730 5 C py
160 -0.691888 7 C pz 77 -0.680657 4 C pz
Vector 212 Occ=0.000000D+00 E= 3.352694D+00
MO Center= 2.0D+00, -6.0D-01, -2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 8.872973 4 C s 39 -5.887299 2 C s
194 4.271653 8 C s 40 -3.968883 2 C px
107 -3.726148 5 C s 136 3.510171 6 C s
80 -3.393478 4 C py 226 -2.858413 9 S s
60 -2.485661 3 H s 113 2.286352 5 C py
Vector 213 Occ=0.000000D+00 E= 3.374404D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.630843 1 O s 24 -2.358648 1 O dxx
14 -1.959339 1 O s 29 -1.906582 1 O dzz
27 -1.894970 1 O dyy 253 0.908363 10 H s
251 0.765396 10 H s 252 -0.562573 10 H s
6 -0.474870 1 O s 2 -0.355908 1 O s
Vector 214 Occ=0.000000D+00 E= 3.389831D+00
MO Center= 1.9D+00, -5.9D-01, -2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.477163 4 C s 39 -3.063897 2 C s
165 -2.060651 7 C s 198 1.969719 8 C s
80 -1.882508 4 C py 136 1.659327 6 C s
82 -1.648336 4 C s 111 -1.576273 5 C s
226 -1.557088 9 S s 74 -1.537516 4 C s
Vector 215 Occ=0.000000D+00 E= 3.446252D+00
MO Center= 2.1D+00, -9.2D-01, -2.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.655278 8 C s 198 -4.212878 8 C s
107 -4.155756 5 C s 82 3.639874 4 C s
39 -3.552034 2 C s 136 2.829182 6 C s
78 2.782331 4 C s 79 2.556275 4 C px
153 -2.511971 6 C dyy 190 -2.289106 8 C s
Vector 216 Occ=0.000000D+00 E= 3.465258D+00
MO Center= 2.1D+00, -7.4D-01, -2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.689525 2 C s 272 2.307229 12 H s
40 1.908446 2 C px 107 -1.914332 5 C s
194 -1.893681 8 C s 282 -1.876141 13 H s
78 -1.812309 4 C s 138 -1.717590 6 C py
80 1.700275 4 C py 137 -1.683635 6 C px
Vector 217 Occ=0.000000D+00 E= 3.487216D+00
MO Center= 1.9D+00, -5.7D-01, -2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.186228 2 C s 194 -3.549053 8 C s
136 -3.441395 6 C s 40 3.370500 2 C px
196 -2.821031 8 C py 80 2.759801 4 C py
108 2.650272 5 C px 35 -2.531811 2 C s
262 -2.310052 11 H s 111 -2.238054 5 C s
Vector 218 Occ=0.000000D+00 E= 3.504327D+00
MO Center= 1.9D+00, -3.6D-01, -2.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.123364 5 C s 39 3.049092 2 C s
43 -2.323011 2 C s 169 2.227863 7 C s
137 1.738551 6 C px 151 -1.745297 6 C dxy
180 -1.663941 7 C dxy 209 -1.602746 8 C dxy
103 -1.563594 5 C s 272 -1.556537 12 H s
Vector 219 Occ=0.000000D+00 E= 3.511566D+00
MO Center= 2.1D+00, -1.0D+00, -2.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.016802 5 C s 146 -0.789029 6 C dxz
177 0.787777 7 C dyz 49 -0.769772 2 C dxz
55 0.754960 2 C dxz 210 -0.737159 8 C dxz
111 -0.699331 5 C s 169 0.684700 7 C s
39 0.626616 2 C s 152 0.594238 6 C dxz
Vector 220 Occ=0.000000D+00 E= 3.519161D+00
MO Center= 1.7D+00, -4.4D-01, -2.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.898110 5 C s 96 0.831003 4 C dyz
117 -0.828702 5 C dxz 51 0.817741 2 C dyz
206 -0.817294 8 C dyz 57 -0.731853 2 C dyz
90 -0.652185 4 C dyz 123 0.637634 5 C dxz
94 -0.622927 4 C dxz 88 0.571500 4 C dxz
Vector 221 Occ=0.000000D+00 E= 3.537389D+00
MO Center= 1.8D+00, -7.6D-01, -2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.405952 5 C s 165 -2.774489 7 C s
169 -2.414035 7 C s 109 -2.203422 5 C py
79 -2.137152 4 C px 282 2.127644 13 H s
35 2.022559 2 C s 80 1.807093 4 C py
43 1.765762 2 C s 195 1.689265 8 C px
Vector 222 Occ=0.000000D+00 E= 3.553011D+00
MO Center= 2.0D+00, -1.1D+00, -2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.247875 5 C s 194 -3.529518 8 C s
111 -3.150517 5 C s 43 2.369569 2 C s
44 2.033839 2 C px 40 1.948463 2 C px
165 -1.685912 7 C s 138 -1.653284 6 C py
112 1.642738 5 C px 199 -1.641634 8 C px
Vector 223 Occ=0.000000D+00 E= 3.560719D+00
MO Center= 1.9D+00, -9.7D-01, -2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.650842 5 C s 194 -3.905738 8 C s
40 2.098261 2 C px 44 2.073078 2 C px
79 -2.013925 4 C px 39 1.970227 2 C s
78 -1.704686 4 C s 112 1.681172 5 C px
84 1.423641 4 C py 199 -1.403524 8 C px
Vector 224 Occ=0.000000D+00 E= 3.585369D+00
MO Center= 1.7D+00, -6.6D-01, -2.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.163760 2 C s 136 -5.503968 6 C s
111 4.855198 5 C s 78 -4.242816 4 C s
107 4.022869 5 C s 80 3.457146 4 C py
109 -2.821223 5 C py 169 -2.798101 7 C s
43 -2.724694 2 C s 262 -2.278986 11 H s
Vector 225 Occ=0.000000D+00 E= 3.594024D+00
MO Center= 2.1D+00, -5.6D-01, -2.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.802632 6 C s 111 -3.276948 5 C s
39 -2.952045 2 C s 78 2.210281 4 C s
43 2.157199 2 C s 109 2.019120 5 C py
80 -1.790689 4 C py 107 -1.743853 5 C s
169 1.659499 7 C s 137 -1.493877 6 C px
Vector 226 Occ=0.000000D+00 E= 3.651743D+00
MO Center= 2.1D+00, -2.1D-01, -2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 6.743570 4 C s 39 -3.741178 2 C s
74 -3.638972 4 C s 107 -2.702677 5 C s
194 2.562869 8 C s 60 -2.525221 3 H s
262 2.385314 11 H s 35 2.236045 2 C s
40 -2.204240 2 C px 136 -2.141821 6 C s
Vector 227 Occ=0.000000D+00 E= 3.689630D+00
MO Center= 1.9D+00, -7.7D-01, -2.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.709642 8 C s 39 -7.176169 2 C s
165 -6.439483 7 C s 78 6.246378 4 C s
40 -4.748954 2 C px 169 4.515499 7 C s
60 -3.447899 3 H s 80 -3.108563 4 C py
107 -2.923585 5 C s 35 2.896468 2 C s
Vector 228 Occ=0.000000D+00 E= 3.713565D+00
MO Center= 1.9D+00, -1.1D+00, -2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.785189 2 C s 78 -4.781679 4 C s
198 -4.207329 8 C s 165 3.422756 7 C s
107 3.334053 5 C s 111 -3.326485 5 C s
40 3.266533 2 C px 195 -2.679088 8 C px
112 2.614107 5 C px 82 2.454279 4 C s
Vector 229 Occ=0.000000D+00 E= 3.751050D+00
MO Center= 1.9D+00, -4.5D-01, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.955429 5 C dxz 117 -0.941468 5 C dxz
51 0.906852 2 C dyz 57 -0.837990 2 C dyz
81 0.787307 4 C pz 177 -0.758325 7 C dyz
96 -0.731037 4 C dyz 90 0.665004 4 C dyz
183 0.601626 7 C dyz 139 -0.512690 6 C pz
Vector 230 Occ=0.000000D+00 E= 3.770585D+00
MO Center= 1.9D+00, -1.1D+00, -2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.072687 2 C dxz 212 -0.998747 8 C dyz
206 0.889593 8 C dyz 49 -0.863684 2 C dxz
197 -0.815455 8 C pz 125 0.779247 5 C dyz
152 -0.772725 6 C dxz 119 -0.734379 5 C dyz
42 0.668363 2 C pz 146 0.657494 6 C dxz
Vector 231 Occ=0.000000D+00 E= 3.783208D+00
MO Center= 1.7D+00, -7.4D-01, -2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.128243 4 C s 96 1.001520 4 C dyz
175 -0.901232 7 C dxz 226 0.868296 9 S s
90 -0.833911 4 C dyz 262 -0.818895 11 H s
43 -0.796194 2 C s 111 0.797150 5 C s
181 0.717727 7 C dxz 42 0.701225 2 C pz
Vector 232 Occ=0.000000D+00 E= 3.787680D+00
MO Center= 2.0D+00, -6.1D-01, -2.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 4.664956 7 C s 136 -3.928147 6 C s
39 3.664874 2 C s 194 -3.657334 8 C s
107 3.343398 5 C s 169 -2.975520 7 C s
272 -2.600989 12 H s 132 2.517319 6 C s
262 -2.497578 11 H s 113 -2.434025 5 C py
Vector 233 Occ=0.000000D+00 E= 3.807310D+00
MO Center= 2.1D+00, -1.0D+00, -2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 10.244493 4 C s 39 -8.075546 2 C s
107 -6.951625 5 C s 165 -6.025207 7 C s
136 4.472548 6 C s 194 4.164168 8 C s
40 -3.746825 2 C px 161 3.626639 7 C s
80 -3.555919 4 C py 196 2.921702 8 C py
Vector 234 Occ=0.000000D+00 E= 3.818386D+00
MO Center= 2.4D+00, -9.1D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.054048 6 C dyz 154 -1.050645 6 C dyz
43 0.943518 2 C s 177 0.943103 7 C dyz
125 -0.928620 5 C dyz 60 0.895266 3 H s
119 0.844775 5 C dyz 183 -0.778012 7 C dyz
39 -0.754925 2 C s 210 0.752652 8 C dxz
Vector 235 Occ=0.000000D+00 E= 3.830649D+00
MO Center= 1.8D+00, -8.5D-01, -2.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.248329 5 C s 169 -4.868497 7 C s
78 -4.509899 4 C s 43 4.360308 2 C s
199 4.020084 8 C px 60 3.333421 3 H s
282 -3.127264 13 H s 35 -3.099937 2 C s
53 -2.895787 2 C dxx 211 2.763030 8 C dyy
Vector 236 Occ=0.000000D+00 E= 3.869512D+00
MO Center= 2.2D+00, -5.6D-01, -2.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.432720 2 C dxz 125 -1.312071 5 C dyz
152 1.285190 6 C dxz 96 1.141597 4 C dyz
78 1.123568 4 C s 219 1.053543 9 S s
165 -1.027393 7 C s 183 1.008536 7 C dyz
94 -0.997670 4 C dxz 39 -0.967073 2 C s
Vector 237 Occ=0.000000D+00 E= 3.892059D+00
MO Center= 2.4D+00, -7.0D-01, -1.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 16.982490 7 C s 194 -13.106155 8 C s
78 -10.901310 4 C s 107 10.850158 5 C s
136 -10.842824 6 C s 39 9.919068 2 C s
40 5.476982 2 C px 137 4.734852 6 C px
196 -4.185135 8 C py 167 4.109272 7 C py
Vector 238 Occ=0.000000D+00 E= 3.899667D+00
MO Center= 2.4D+00, -9.8D-02, -4.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.198621 7 C s 78 -4.469953 4 C s
107 3.792694 5 C s 43 3.725648 2 C s
82 3.601096 4 C s 169 -3.185200 7 C s
209 -3.132677 8 C dxy 45 -2.671773 2 C py
136 -2.592512 6 C s 195 -2.377341 8 C px
Vector 239 Occ=0.000000D+00 E= 3.929477D+00
MO Center= 2.8D+00, 4.9D-01, 1.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 6.519585 4 C s 165 -6.101542 7 C s
107 -5.605434 5 C s 136 3.791163 6 C s
39 -3.429631 2 C s 219 -3.142388 9 S s
194 3.122384 8 C s 43 3.097253 2 C s
112 3.030013 5 C px 108 2.533570 5 C px
Vector 240 Occ=0.000000D+00 E= 3.944706D+00
MO Center= 2.5D+00, -1.9D-01, -1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.685997 6 C s 107 -4.877406 5 C s
165 -4.717690 7 C s 194 3.752366 8 C s
198 -3.242396 8 C s 109 3.048788 5 C py
219 -3.023280 9 S s 39 -2.679271 2 C s
43 2.575202 2 C s 78 2.562529 4 C s
Vector 241 Occ=0.000000D+00 E= 3.958325D+00
MO Center= 2.9D+00, 7.5D-01, 2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.864069 6 C s 109 2.469468 5 C py
107 -2.281273 5 C s 138 2.216693 6 C py
219 -2.178802 9 S s 194 2.167722 8 C s
198 -1.933847 8 C s 108 -1.844733 5 C px
165 -1.786666 7 C s 82 1.691225 4 C s
Vector 242 Occ=0.000000D+00 E= 3.977094D+00
MO Center= 2.4D+00, -9.7D-02, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.597336 8 C s 219 3.402776 9 S s
136 2.952599 6 C s 43 2.623311 2 C s
111 -2.574144 5 C s 41 -2.472014 2 C py
108 -2.292511 5 C px 82 -2.163266 4 C s
218 2.094154 9 S s 170 1.961053 7 C px
Vector 243 Occ=0.000000D+00 E= 4.058387D+00
MO Center= 3.1D+00, 1.2D+00, 3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.675458 7 C s 39 3.173535 2 C s
109 -3.152037 5 C py 78 -2.985823 4 C s
136 -2.989007 6 C s 194 -2.828530 8 C s
80 2.794809 4 C py 107 2.757616 5 C s
111 -2.632057 5 C s 140 -2.574647 6 C s
Vector 244 Occ=0.000000D+00 E= 4.075950D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 1.208606 10 H pz 260 -0.644703 10 H pz
26 -0.312393 1 O dxz 255 0.198982 10 H px
256 0.155187 10 H py 5 -0.152406 1 O pz
9 0.147239 1 O pz 17 0.125479 1 O pz
258 -0.106142 10 H px 259 -0.082781 10 H py
Vector 245 Occ=0.000000D+00 E= 4.075950D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.224356 10 H py 259 -0.653104 10 H py
25 -0.324995 1 O dxy 257 -0.158909 10 H pz
4 -0.154392 1 O py 8 0.149158 1 O py
16 0.127115 1 O py 260 0.084766 10 H pz
19 0.062455 1 O dxy 28 0.051059 1 O dyz
Vector 246 Occ=0.000000D+00 E= 4.080518D+00
MO Center= 2.1D+00, -4.9D-01, -1.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 5.199726 6 C s 45 4.718417 2 C py
199 -4.568993 8 C px 82 -4.207739 4 C s
138 3.502224 6 C py 54 -3.328862 2 C dxy
170 -3.216476 7 C px 142 -2.878691 6 C py
108 -2.701039 5 C px 83 2.667238 4 C px
Vector 247 Occ=0.000000D+00 E= 4.137887D+00
MO Center= 5.1D-01, -7.6D-01, -1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.442151 4 C dxy 165 1.216561 7 C s
136 -0.994040 6 C s 107 0.932275 5 C s
43 0.857904 2 C s 65 0.824276 3 H pz
122 0.823227 5 C dxy 262 0.790666 11 H s
55 -0.758557 2 C dxz 53 0.722996 2 C dxx
Vector 248 Occ=0.000000D+00 E= 4.147419D+00
MO Center= 1.5D+00, -7.1D-01, -2.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.303950 4 C dxy 165 4.618183 7 C s
53 3.831539 2 C dxx 60 -3.831411 3 H s
262 3.815932 11 H s 209 -3.686915 8 C dxy
56 -3.639476 2 C dyy 107 3.550682 5 C s
136 -3.447280 6 C s 43 3.103219 2 C s
Vector 249 Occ=0.000000D+00 E= 4.178821D+00
MO Center= 1.4D+00, -1.9D-01, -2.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.840829 11 H pz 96 0.786934 4 C dyz
270 -0.776195 11 H pz 90 -0.694352 4 C dyz
287 -0.591699 13 H pz 94 -0.498924 4 C dxz
290 0.489770 13 H pz 277 -0.464767 12 H pz
206 -0.454222 8 C dyz 88 0.429295 4 C dxz
Vector 250 Occ=0.000000D+00 E= 4.200547D+00
MO Center= 3.5D+00, -7.8D-01, -4.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 1.024392 12 H pz 280 -0.898021 12 H pz
152 0.833324 6 C dxz 146 -0.785964 6 C dxz
139 0.458134 6 C pz 212 0.435652 8 C dyz
206 -0.377442 8 C dyz 287 -0.377134 13 H pz
290 0.357410 13 H pz 198 -0.317411 8 C s
Vector 251 Occ=0.000000D+00 E= 4.205797D+00
MO Center= 4.6D-01, -1.3D+00, -1.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.760371 13 H pz 65 -0.753052 3 H pz
68 0.723590 3 H pz 55 0.714775 2 C dxz
290 -0.686777 13 H pz 42 -0.564074 2 C pz
49 -0.563472 2 C dxz 111 -0.527993 5 C s
197 0.526606 8 C pz 212 -0.515329 8 C dyz
Vector 252 Occ=0.000000D+00 E= 4.256206D+00
MO Center= 1.7D+00, -6.8D-01, -2.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -3.848056 6 C s 194 -3.609509 8 C s
39 3.508112 2 C s 211 3.107466 8 C dyy
53 -2.887126 2 C dxx 165 2.758375 7 C s
60 2.742700 3 H s 169 -2.672027 7 C s
35 -2.546728 2 C s 190 2.533844 8 C s
Vector 253 Occ=0.000000D+00 E= 4.271883D+00
MO Center= 1.6D+00, -4.6D-01, -2.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.500840 2 C s 136 -4.095141 6 C s
53 -3.949932 2 C dxx 60 3.923907 3 H s
107 3.025283 5 C s 35 -2.820514 2 C s
194 -2.437704 8 C s 78 -1.971126 4 C s
165 1.835339 7 C s 132 1.732457 6 C s
Vector 254 Occ=0.000000D+00 E= 4.280844D+00
MO Center= 1.8D+00, -1.0D+00, -2.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 4.652098 4 C s 282 -3.810864 13 H s
111 3.106138 5 C s 194 -3.110562 8 C s
190 2.992097 8 C s 211 2.917717 8 C dyy
107 -2.584537 5 C s 198 2.347531 8 C s
108 2.238342 5 C px 138 -2.228165 6 C py
Vector 255 Occ=0.000000D+00 E= 4.316456D+00
MO Center= 2.2D+00, -3.9D-01, -2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 10.718900 4 C s 39 -8.069447 2 C s
107 -6.260448 5 C s 194 4.677907 8 C s
272 -4.269786 12 H s 74 -4.196263 4 C s
53 4.143709 2 C dxx 60 -3.670661 3 H s
262 3.579861 11 H s 165 -3.547623 7 C s
Vector 256 Occ=0.000000D+00 E= 4.359572D+00
MO Center= 3.1D+00, 1.4D+00, 4.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.022166 5 C s 165 4.999320 7 C s
219 -5.004071 9 S s 78 -4.718801 4 C s
218 -4.312484 9 S s 169 -4.167050 7 C s
39 4.079035 2 C s 194 -3.169458 8 C s
43 -2.874717 2 C s 74 2.862750 4 C s
Vector 257 Occ=0.000000D+00 E= 4.411816D+00
MO Center= 2.6D+00, -1.0D-01, -3.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 8.041795 5 C s 78 -4.951800 4 C s
136 -3.946150 6 C s 74 3.463376 4 C s
198 3.381067 8 C s 79 -3.221397 4 C px
132 3.002158 6 C s 95 2.859110 4 C dyy
124 -2.871268 5 C dyy 103 -2.512095 5 C s
Vector 258 Occ=0.000000D+00 E= 4.425978D+00
MO Center= 1.8D+00, -8.5D-01, -2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.640802 8 C s 39 -4.247554 2 C s
112 -3.609660 5 C px 142 3.237546 6 C py
140 -3.200891 6 C s 107 -2.915399 5 C s
219 2.610301 9 S s 93 -2.380451 4 C dxy
136 2.349010 6 C s 113 -2.326604 5 C py
Vector 259 Occ=0.000000D+00 E= 4.465694D+00
MO Center= -1.5D+01, -4.8D-01, 1.9D+00, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 1.295692 10 H s 255 1.251068 10 H px
252 -0.933521 10 H s 24 0.812315 1 O dxx
11 0.618760 1 O px 14 -0.602442 1 O s
258 -0.574742 10 H px 3 0.500739 1 O px
15 -0.464251 1 O px 26 -0.307878 1 O dxz
Vector 260 Occ=0.000000D+00 E= 4.479730D+00
MO Center= 1.2D+00, 1.6D-03, -1.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.467427 2 C py 80 4.148591 4 C py
39 3.988023 2 C s 108 3.808371 5 C px
195 -3.798641 8 C px 79 3.764674 4 C px
136 -3.543544 6 C s 140 -3.534086 6 C s
138 -3.297341 6 C py 262 -3.282677 11 H s
Vector 261 Occ=0.000000D+00 E= 4.517616D+00
MO Center= 1.8D+00, -9.4D-01, -2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.620132 8 C s 194 -6.863558 8 C s
82 -6.192650 4 C s 39 4.890836 2 C s
169 -4.621452 7 C s 111 4.362933 5 C s
107 -4.033873 5 C s 165 3.663205 7 C s
262 -3.041775 11 H s 41 -2.852825 2 C py
Vector 262 Occ=0.000000D+00 E= 4.531917D+00
MO Center= 1.9D+00, -1.3D+00, -2.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.333933 7 C s 136 3.652777 6 C s
41 -3.498383 2 C py 199 -3.232759 8 C px
196 -3.018227 8 C py 138 2.890056 6 C py
111 -2.860993 5 C s 109 2.642010 5 C py
195 2.532503 8 C px 282 -2.508657 13 H s
Vector 263 Occ=0.000000D+00 E= 4.586150D+00
MO Center= 2.5D+00, -6.1D-01, -3.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.419346 4 C dxy 43 -5.452208 2 C s
262 4.753134 11 H s 53 4.247720 2 C dxx
60 -4.190835 3 H s 209 -4.198047 8 C dxy
39 4.080442 2 C s 112 -3.666683 5 C px
122 3.473879 5 C dxy 165 -3.340028 7 C s
Vector 264 Occ=0.000000D+00 E= 4.644289D+00
MO Center= 1.7D+00, -4.9D-01, -2.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.565848 3 H s 53 -6.455435 2 C dxx
107 6.035229 5 C s 35 -4.695267 2 C s
262 -4.682480 11 H s 282 -4.467677 13 H s
74 4.316716 4 C s 43 4.080413 2 C s
122 3.945329 5 C dxy 95 3.875909 4 C dyy
Vector 265 Occ=0.000000D+00 E= 4.878146D+00
MO Center= 1.3D+00, -7.1D-01, -2.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 3.119525 12 H s 39 2.779093 2 C s
113 -2.743151 5 C py 136 -2.588219 6 C s
198 2.423729 8 C s 226 2.279943 9 S s
150 -2.193472 6 C dxx 169 -1.913689 7 C s
78 1.777663 4 C s 44 -1.753261 2 C px
Vector 266 Occ=0.000000D+00 E= 4.974166D+00
MO Center= 1.9D+00, -1.1D+00, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.467428 8 C dxy 262 3.227156 11 H s
282 -2.965714 13 H s 93 2.616070 4 C dxy
165 2.307911 7 C s 194 2.179943 8 C s
107 -2.093228 5 C s 103 1.878226 5 C s
124 1.683898 5 C dyy 95 -1.637909 4 C dyy
Vector 267 Occ=0.000000D+00 E= 5.121380D+00
MO Center= 2.1D+00, -7.0D-01, -3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.989879 8 C s 112 -3.138633 5 C px
113 -2.970942 5 C py 226 2.984984 9 S s
82 -2.943558 4 C s 111 2.800561 5 C s
93 -2.619098 4 C dxy 43 -2.499243 2 C s
169 -2.446279 7 C s 122 -2.389721 5 C dxy
Vector 268 Occ=0.000000D+00 E= 5.265212D+00
MO Center= 1.4D+00, -9.0D-01, -2.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.772926 8 C s 111 1.668567 5 C s
199 1.666441 8 C px 200 1.489920 8 C py
134 -1.375998 6 C py 76 -1.350235 4 C py
37 -1.281835 2 C py 169 -1.261251 7 C s
192 -1.247779 8 C py 283 1.235508 13 H s
Vector 269 Occ=0.000000D+00 E= 5.268457D+00
MO Center= 3.0D+00, -6.0D-01, -3.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.650327 2 C s 198 -2.462318 8 C s
141 -2.328942 6 C px 112 1.759907 5 C px
133 1.731462 6 C px 111 -1.489424 5 C s
273 1.472148 12 H s 162 1.426834 7 C px
274 1.425637 12 H s 104 1.356976 5 C px
Vector 270 Occ=0.000000D+00 E= 5.343019D+00
MO Center= 6.4D-01, -8.3D-01, -1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.020223 2 C dxx 95 -3.001409 4 C dyy
262 2.914588 11 H s 60 -2.874394 3 H s
93 2.879144 4 C dxy 35 2.857082 2 C s
211 -2.109081 8 C dyy 44 -1.909012 2 C px
74 -1.908726 4 C s 169 1.782560 7 C s
Vector 271 Occ=0.000000D+00 E= 5.346202D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.486931 1 O pz 5 -1.247900 1 O pz
13 -0.851179 1 O pz 17 0.281614 1 O pz
7 0.240990 1 O px 3 -0.202250 1 O px
257 -0.193884 10 H pz 11 -0.137960 1 O px
260 0.135131 10 H pz 8 0.060795 1 O py
Vector 272 Occ=0.000000D+00 E= 5.346203D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.505702 1 O py 4 -1.263653 1 O py
12 -0.861926 1 O py 16 0.285170 1 O py
256 -0.196332 10 H py 259 0.136837 10 H py
9 -0.066969 1 O pz 5 0.056203 1 O pz
13 0.038335 1 O pz 7 0.033356 1 O px
Vector 273 Occ=0.000000D+00 E= 5.416432D+00
MO Center= 1.8D+00, -7.3D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.673582 2 C dxy 37 2.561588 2 C py
104 2.100491 5 C px 75 2.074044 4 C px
134 -1.970564 6 C py 191 -1.772508 8 C px
82 1.714984 4 C s 140 -1.717169 6 C s
151 1.710251 6 C dxy 45 -1.692012 2 C py
Vector 274 Occ=0.000000D+00 E= 6.218764D+00
MO Center= -1.5D+01, -4.6D-01, 1.9D+00, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -2.023999 10 H s 7 1.977484 1 O px
24 1.305276 1 O dxx 3 -1.213492 1 O px
255 0.900505 10 H px 10 0.809298 1 O s
258 0.769762 10 H px 11 0.580959 1 O px
251 -0.549786 10 H s 26 -0.435664 1 O dxz
Vector 275 Occ=0.000000D+00 E= 7.106946D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.253904 1 O dyz 21 -0.740874 1 O dyy
23 0.717042 1 O dzz 28 -0.576438 1 O dyz
27 0.340590 1 O dyy 29 -0.329634 1 O dzz
20 0.267454 1 O dxz 19 0.158287 1 O dxy
26 -0.122952 1 O dxz 25 -0.072766 1 O dxy
Vector 276 Occ=0.000000D+00 E= 7.106947D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.457749 1 O dyz 28 -0.670148 1 O dyz
21 0.631300 1 O dyy 23 -0.622602 1 O dzz
27 -0.290217 1 O dyy 29 0.286219 1 O dzz
19 0.271513 1 O dxy 20 -0.157592 1 O dxz
25 -0.124818 1 O dxy 26 0.072447 1 O dxz
Vector 277 Occ=0.000000D+00 E= 7.257594D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.849301 1 O dxz 26 -1.058953 1 O dxz
19 0.332796 1 O dxy 18 0.315699 1 O dxx
23 -0.305672 1 O dzz 260 0.264194 10 H pz
25 -0.190567 1 O dxy 24 -0.180778 1 O dxx
29 0.175035 1 O dzz 13 -0.158595 1 O pz
Vector 278 Occ=0.000000D+00 E= 7.257595D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.925287 1 O dxy 25 -1.102465 1 O dxy
20 -0.346802 1 O dxz 22 -0.299562 1 O dyz
259 0.267701 10 H py 26 0.198587 1 O dxz
28 0.171538 1 O dyz 12 -0.160701 1 O py
21 -0.056427 1 O dyy 23 0.055775 1 O dzz
Vector 279 Occ=0.000000D+00 E= 7.754296D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.538373 1 O s 252 -2.088177 10 H s
11 1.428673 1 O px 18 -1.156470 1 O dxx
258 1.048079 10 H px 24 0.747157 1 O dxx
27 -0.616244 1 O dyy 29 -0.582100 1 O dzz
21 0.567601 1 O dyy 20 0.555194 1 O dxz
Vector 280 Occ=0.000000D+00 E= 8.772949D+00
MO Center= 1.9D+00, -4.7D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.478662 4 C s 103 3.337352 5 C s
35 3.234576 2 C s 107 2.809863 5 C s
132 2.672239 6 C s 190 2.477207 8 C s
78 2.393874 4 C s 161 2.276514 7 C s
39 2.049905 2 C s 89 -1.578804 4 C dyy
Vector 281 Occ=0.000000D+00 E= 8.908639D+00
MO Center= 1.9D+00, -7.7D-01, -2.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.880475 5 C s 107 3.699504 5 C s
190 -3.695434 8 C s 35 -3.413414 2 C s
194 -3.280673 8 C s 132 2.684425 6 C s
39 -2.565336 2 C s 120 -1.834657 5 C dzz
115 -1.813333 5 C dxx 118 -1.795568 5 C dyy
Vector 282 Occ=0.000000D+00 E= 8.919071D+00
MO Center= 2.2D+00, -1.0D+00, -3.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.661172 7 C s 74 -3.670670 4 C s
132 2.998768 6 C s 136 2.932164 6 C s
39 -2.385830 2 C s 165 2.241366 7 C s
35 -2.010042 2 C s 194 1.981068 8 C s
78 -1.960712 4 C s 173 -1.879715 7 C dxx
Vector 283 Occ=0.000000D+00 E= 9.132368D+00
MO Center= 1.9D+00, -6.0D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 8.259456 7 C s 78 -6.832553 4 C s
165 -4.292936 7 C s 39 4.021982 2 C s
107 3.503047 5 C s 161 -3.414821 7 C s
74 -3.317180 4 C s 111 -3.304025 5 C s
43 -3.199594 2 C s 82 2.999721 4 C s
Vector 284 Occ=0.000000D+00 E= 9.161896D+00
MO Center= 2.1D+00, -8.2D-01, -3.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.799006 2 C s 111 -6.766515 5 C s
198 -6.307862 8 C s 136 -5.537440 6 C s
194 5.039129 8 C s 107 4.962829 5 C s
39 -4.469927 2 C s 112 3.748856 5 C px
132 -3.061741 6 C s 140 2.990059 6 C s
Vector 285 Occ=0.000000D+00 E= 9.249510D+00
MO Center= 2.1D+00, -1.1D+00, -2.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.914901 7 C s 194 -6.423561 8 C s
136 -6.070776 6 C s 39 5.789162 2 C s
78 -5.303204 4 C s 107 5.174481 5 C s
198 3.430134 8 C s 161 2.956947 7 C s
169 -2.895533 7 C s 190 -2.455997 8 C s
Vector 286 Occ=0.000000D+00 E= 1.252385D+01
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 5.266629 9 S s 219 4.390149 9 S s
216 -3.193643 9 S s 198 2.752867 8 C s
239 -2.512392 9 S dxx 242 -2.511423 9 S dyy
244 -2.512829 9 S dzz 113 -2.394213 5 C py
112 -2.089413 5 C px 250 -2.032827 9 S dzz
Vector 287 Occ=0.000000D+00 E= 1.756520D+01
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.651750 4 C s 82 -1.247020 4 C s
108 1.252421 5 C px 223 -1.240910 9 S px
220 1.085031 9 S px 43 -1.040736 2 C s
198 0.997680 8 C s 230 0.893514 9 S px
79 0.864365 4 C px 45 0.806056 2 C py
Vector 288 Occ=0.000000D+00 E= 1.760954D+01
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.389382 9 S pz 222 -1.210959 9 S pz
232 -1.027078 9 S pz 235 0.945173 9 S pz
226 0.848071 9 S s 113 -0.512071 5 C py
136 -0.435936 6 C s 238 -0.418791 9 S pz
292 -0.411104 14 H s 112 -0.338678 5 C px
Vector 289 Occ=0.000000D+00 E= 1.773511D+01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.114880 1 O s 10 4.343484 1 O s
21 -3.291536 1 O dyy 23 -3.290988 1 O dzz
18 -3.269659 1 O dxx 27 -2.370610 1 O dyy
29 -2.369754 1 O dzz 24 -2.336418 1 O dxx
2 -1.983000 1 O s 14 -1.086157 1 O s
Vector 290 Occ=0.000000D+00 E= 1.791754D+01
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.754134 4 C s 136 2.748618 6 C s
107 -2.500331 5 C s 198 -2.304168 8 C s
109 2.086444 5 C py 165 -1.900172 7 C s
39 -1.616339 2 C s 137 -1.342248 6 C px
234 1.320348 9 S py 224 1.278042 9 S py
Vector 291 Occ=0.000000D+00 E= 3.454854D+01
MO Center= 2.1D+00, -9.1D-01, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 3.391156 7 C s 78 3.247506 4 C s
169 -2.880174 7 C s 165 2.826873 7 C s
35 2.736332 2 C s 74 2.406334 4 C s
132 2.407515 6 C s 136 2.292926 6 C s
157 -2.281208 7 C s 103 2.122566 5 C s
Vector 292 Occ=0.000000D+00 E= 3.572831D+01
MO Center= 1.9D+00, -1.3D+00, -2.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.568434 8 C s 39 3.701824 2 C s
35 3.520801 2 C s 136 -3.414616 6 C s
169 3.390216 7 C s 190 3.258031 8 C s
132 -3.042980 6 C s 165 -2.874398 7 C s
198 -2.707491 8 C s 31 -2.461460 2 C s
Vector 293 Occ=0.000000D+00 E= 3.586819D+01
MO Center= 2.2D+00, -1.3D+00, -3.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.005011 2 C s 43 -5.912742 2 C s
169 5.809669 7 C s 165 -4.162251 7 C s
136 4.130459 6 C s 194 -4.120656 8 C s
161 -4.022674 7 C s 112 -3.498018 5 C px
140 -3.420047 6 C s 142 3.364642 6 C py
Vector 294 Occ=0.000000D+00 E= 3.591555D+01
MO Center= 1.7D+00, -2.7D-01, -2.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.226272 7 C s 78 -6.480002 4 C s
74 -4.490812 4 C s 194 4.262059 8 C s
136 3.992596 6 C s 70 3.604967 4 C s
82 3.618215 4 C s 198 -3.299234 8 C s
142 2.951303 6 C py 43 -2.849349 2 C s
Vector 295 Occ=0.000000D+00 E= 3.625395D+01
MO Center= 1.8D+00, -6.9D-01, -2.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.193934 5 C s 198 7.737289 8 C s
107 -5.939477 5 C s 39 5.881486 2 C s
194 -5.893510 8 C s 43 -5.805558 2 C s
169 -3.581623 7 C s 165 3.476333 7 C s
82 -3.413159 4 C s 112 -3.356630 5 C px
Vector 296 Occ=0.000000D+00 E= 3.645400D+01
MO Center= 2.4D+00, -2.5D-01, -3.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 7.713202 5 C s 136 -7.139067 6 C s
78 -5.452102 4 C s 165 4.220008 7 C s
103 3.736708 5 C s 194 -3.125609 8 C s
39 3.065007 2 C s 99 -2.939926 5 C s
74 -2.745160 4 C s 43 2.636134 2 C s
Vector 297 Occ=0.000000D+00 E= 6.567405D+01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.405714 1 O s 2 -4.188224 1 O s
10 4.014030 1 O s 1 2.680706 1 O s
21 -2.193859 1 O dyy 23 -2.193521 1 O dzz
18 -2.180363 1 O dxx 27 -1.992591 1 O dyy
29 -1.992281 1 O dzz 24 -1.980195 1 O dxx
Vector 298 Occ=0.000000D+00 E= 1.947935D+02
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.950406 9 S s 216 -1.742359 9 S s
214 -1.553817 9 S s 218 1.200958 9 S s
219 1.025444 9 S s 217 0.837805 9 S s
198 0.659277 8 C s 239 -0.606982 9 S dxx
242 -0.606629 9 S dyy 244 -0.607587 9 S dzz
center of mass
--------------
x = 0.07722278 y = 0.01764810 z = -0.02564525
moments of inertia (a.u.)
------------------
1268.363977655251 -840.493572770857 2178.678652599941
-840.493572770857 17292.085008763821 93.747246977401
2178.678652599941 93.747246977401 17987.133508400831
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -2.000000 -34.000000 -34.000000 66.000000
1 1 0 0 23.951724 12.005360 12.005360 -0.058996
1 0 1 0 2.933983 1.494681 1.494681 -0.055380
1 0 0 1 -2.887250 -1.430062 -1.430062 -0.027126
2 2 0 0 -946.138500 -4940.038627 -4940.038627 8933.938755
2 1 1 0 -13.303617 -227.042214 -227.042214 440.780810
2 1 0 1 117.715066 626.523538 626.523538 -1135.332011
2 0 2 0 -68.510003 -295.077352 -295.077352 521.644700
2 0 1 1 3.503628 23.613550 23.613550 -43.723472
2 0 0 2 -64.146026 -107.714358 -107.714358 151.282690
Line search:
step= 1.00 grad=-2.0D-04 hess= 7.9D-05 energy= -705.702604 mode=downhill
new step= 1.27 predicted energy= -705.702610
--------
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 O 8.0000 -15.36046896 -0.45577497 1.98469859
2 C 6.0000 0.63635540 -0.84220479 -0.18713549
3 H 1.0000 -0.44733555 -0.90910325 -0.11258099
4 C 6.0000 1.24309272 0.41016126 -0.24302198
5 C 6.0000 2.63310702 0.45268371 -0.33990572
6 C 6.0000 3.38621873 -0.72474173 -0.39585266
7 C 6.0000 2.82112012 -2.01891347 -0.33895111
8 C 6.0000 1.41400020 -2.00052872 -0.23421044
9 S 16.0000 3.45697394 2.07811355 -0.44745332
10 H 1.0000 -14.40579694 -0.48372418 1.83133231
11 H 1.0000 0.66676674 1.32451788 -0.21091996
12 H 1.0000 4.46473941 -0.60848958 -0.48579511
13 H 1.0000 0.86877613 -2.94533907 -0.19381287
14 H 1.0000 3.58202717 2.32258603 0.86968521
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
S 31.972070
Effective nuclear repulsion energy (a.u.) 325.2311194865
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0748834257 -0.0702932827 -0.0344311356
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O1S1 charge=-2 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 : 14
No. of electrons : 68
Alpha electrons : 34
Beta electrons : 34
Charge : -2
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: 300
number of shells: 128
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 8.0 434
C 0.70 49 16.0 434
H 0.35 45 17.0 434
S 1.00 88 17.0 590
Grid pruning is: on
Number of quadrature shells: 701
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.43971E-06
Largest S eigenvalue : 4.91786E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
1.44D-06 4.92D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O1S1 charge=-2 mult=1
Time after variat. SCF: 1267.9
Time prior to 1st pass: 1267.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251002
Stack Space remaining (MW): 62.26 62257284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -705.7026071389 -1.03D+03 1.34D-04 2.42D-05 1292.3
d= 0,ls=0.0,diis 2 -705.7026098956 -2.76D-06 2.70D-05 2.54D-06 1316.7
d= 0,ls=0.0,diis 3 -705.7026095652 3.30D-07 8.86D-06 5.99D-06 1341.1
Total DFT energy = -705.702609565163
One electron energy = -1626.443958158635
Coulomb energy = 664.957271531762
Exchange-Corr. energy = -69.447042424802
Nuclear repulsion energy = 325.231119486512
Numeric. integr. density = 68.000007221667
Total iterative time = 73.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-8.868020D+01
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.654154 9 S s 214 0.410929 9 S s
Vector 2 Occ=2.000000D+00 E=-1.873667D+01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552632 1 O s 2 0.463941 1 O s
Vector 3 Occ=2.000000D+00 E=-1.001680D+01
MO Center= 2.6D+00, 4.5D-01, -3.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.565216 5 C s 99 0.452732 5 C s
107 0.063612 5 C s 111 -0.038496 5 C s
103 0.033542 5 C s
Vector 4 Occ=2.000000D+00 E=-9.988389D+00
MO Center= 1.2D+00, 4.0D-01, -2.4D-01, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.563233 4 C s 70 0.451305 4 C s
78 0.053401 4 C s 30 0.046091 2 C s
169 -0.043249 7 C s 31 0.037017 2 C s
74 0.035490 4 C s
Vector 5 Occ=2.000000D+00 E=-9.984853D+00
MO Center= 6.4D-01, -8.3D-01, -1.9D-01, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.563203 2 C s 31 0.451311 2 C s
39 0.060221 2 C s 69 -0.046211 4 C s
43 -0.039033 2 C s 70 -0.036946 4 C s
35 0.034169 2 C s 198 0.025195 8 C s
Vector 6 Occ=2.000000D+00 E=-9.969806D+00
MO Center= 3.4D+00, -7.2D-01, -4.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565157 6 C s 128 0.452908 6 C s
136 0.063019 6 C s 43 -0.032043 2 C s
132 0.032010 6 C s 140 -0.026016 6 C s
Vector 7 Occ=2.000000D+00 E=-9.966684D+00
MO Center= 1.4D+00, -2.0D+00, -2.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565101 8 C s 186 0.452858 8 C s
194 0.064704 8 C s 198 -0.043193 8 C s
111 -0.034905 5 C s 190 0.032192 8 C s
Vector 8 Occ=2.000000D+00 E=-9.920903D+00
MO Center= 2.8D+00, -2.0D+00, -3.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.565173 7 C s 157 0.453297 7 C s
169 -0.057820 7 C s 165 0.043383 7 C s
161 0.037659 7 C s
Vector 9 Occ=2.000000D+00 E=-7.766279D+00
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.589715 9 S s 216 0.521150 9 S s
215 -0.320506 9 S s 214 -0.119587 9 S s
218 0.027950 9 S s
Vector 10 Occ=2.000000D+00 E=-5.729867D+00
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.513739 9 S pz 224 0.433560 9 S py
222 0.274424 9 S pz 221 0.231670 9 S py
223 0.219243 9 S px 220 0.117150 9 S px
232 0.044246 9 S pz 231 0.038089 9 S py
Vector 11 Occ=2.000000D+00 E=-5.726373D+00
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -0.485989 9 S pz 224 0.459493 9 S py
222 -0.259714 9 S pz 221 0.245635 9 S py
223 0.229524 9 S px 220 0.122701 9 S px
232 -0.041525 9 S pz 231 0.040098 9 S py
Vector 12 Occ=2.000000D+00 E=-5.720463D+00
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.632092 9 S px 220 0.338011 9 S px
224 -0.317580 9 S py 221 -0.169826 9 S py
230 0.052985 9 S px 231 -0.026636 9 S py
Vector 13 Occ=2.000000D+00 E=-6.604243D-01
MO Center= 2.1D+00, -8.1D-02, -2.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.275284 5 C s 74 0.241471 4 C s
35 0.193430 2 C s 132 0.183392 6 C s
218 0.181207 9 S s 190 0.155797 8 C s
107 0.105538 5 C s 99 -0.101128 5 C s
161 0.100529 7 C s 217 -0.100411 9 S s
Vector 14 Occ=2.000000D+00 E=-5.876565D-01
MO Center= 2.4D+00, 5.0D-01, -2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.429037 9 S s 217 -0.232434 9 S s
35 -0.225205 2 C s 219 0.194922 9 S s
190 -0.191063 8 C s 103 0.155843 5 C s
216 -0.143318 9 S s 161 -0.100846 7 C s
194 -0.093892 8 C s 31 0.082262 2 C s
Vector 15 Occ=2.000000D+00 E=-5.607542D-01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.541649 1 O s 10 0.367734 1 O s
2 -0.182582 1 O s 1 -0.118669 1 O s
251 0.118414 10 H s 252 0.087786 10 H s
7 0.078410 1 O px 3 0.050618 1 O px
11 0.037043 1 O px
Vector 16 Occ=2.000000D+00 E=-5.332680D-01
MO Center= 2.3D+00, -6.0D-01, -3.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.304516 6 C s 74 -0.237598 4 C s
161 0.236013 7 C s 35 -0.175880 2 C s
136 0.119058 6 C s 128 -0.112652 6 C s
78 -0.100680 4 C s 218 -0.092909 9 S s
70 0.087723 4 C s 157 -0.085677 7 C s
Vector 17 Occ=2.000000D+00 E=-5.093788D-01
MO Center= 2.2D+00, 5.9D-02, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.360219 9 S s 190 0.260928 8 C s
217 -0.191590 9 S s 74 -0.189510 4 C s
103 -0.183980 5 C s 219 0.174328 9 S s
35 0.118514 2 C s 216 -0.117661 9 S s
132 -0.116515 6 C s 194 0.101799 8 C s
Vector 18 Occ=2.000000D+00 E=-3.976495D-01
MO Center= 1.9D+00, -6.9D-01, -2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.238672 2 C s 132 0.200625 6 C s
161 -0.155563 7 C s 190 -0.153324 8 C s
104 0.125943 5 C px 74 -0.123657 4 C s
39 0.119358 2 C s 60 0.117054 3 H s
75 -0.094622 4 C px 136 0.091564 6 C s
Vector 19 Occ=2.000000D+00 E=-3.768152D-01
MO Center= 2.2D+00, -4.0D-01, -2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.250524 5 C s 161 -0.238778 7 C s
190 0.158968 8 C s 134 0.146919 6 C py
107 0.137271 5 C s 74 -0.135877 4 C s
37 -0.127685 2 C py 218 -0.123895 9 S s
75 0.114389 4 C px 191 -0.104601 8 C px
Vector 20 Occ=2.000000D+00 E=-3.143966D-01
MO Center= 1.7D+00, -1.5D-01, -2.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.171201 11 H s 76 0.169495 4 C py
36 -0.122466 2 C px 72 0.122607 4 C py
282 0.117319 13 H s 261 0.114771 11 H s
192 -0.112290 8 C py 272 0.109440 12 H s
133 0.099575 6 C px 105 0.093551 5 C py
Vector 21 Occ=2.000000D+00 E=-2.590262D-01
MO Center= 2.7D+00, 5.6D-01, -1.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 0.236968 9 S pz 292 0.179514 14 H s
234 0.142937 9 S py 232 0.137149 9 S pz
161 -0.126205 7 C s 218 -0.115858 9 S s
291 0.115929 14 H s 136 0.112213 6 C s
78 0.110812 4 C s 219 -0.109591 9 S s
Vector 22 Occ=2.000000D+00 E=-2.446240D-01
MO Center= 2.0D+00, -6.3D-01, -2.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.172046 2 C py 134 0.171109 6 C py
75 -0.168296 4 C px 104 0.165720 5 C px
162 -0.125718 7 C px 33 0.122335 2 C py
130 0.119091 6 C py 100 0.117560 5 C px
71 -0.116772 4 C px 191 0.117323 8 C px
Vector 23 Occ=2.000000D+00 E=-2.358909D-01
MO Center= 2.0D+00, -3.3D-01, -2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.209800 2 C px 235 -0.161622 9 S pz
60 -0.158187 3 H s 133 0.152634 6 C px
32 0.147211 2 C px 59 -0.126018 3 H s
103 -0.124381 5 C s 40 0.118459 2 C px
272 0.118173 12 H s 218 0.109849 9 S s
Vector 24 Occ=2.000000D+00 E=-1.959289D-01
MO Center= 2.2D+00, 8.1D-02, -3.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 0.201349 9 S py 192 -0.167846 8 C py
235 -0.162411 9 S pz 219 0.147419 9 S s
218 0.130279 9 S s 282 0.129862 13 H s
104 -0.125518 5 C px 188 -0.117896 8 C py
231 0.107760 9 S py 105 -0.102491 5 C py
Vector 25 Occ=2.000000D+00 E=-1.903793D-01
MO Center= 2.1D+00, 9.5D-02, -3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.163750 4 C py 133 -0.156632 6 C px
37 -0.136466 2 C py 105 -0.133710 5 C py
234 0.131626 9 S py 262 0.120853 11 H s
272 -0.119995 12 H s 261 0.118400 11 H s
72 0.114216 4 C py 129 -0.111124 6 C px
Vector 26 Occ=2.000000D+00 E=-1.612711D-01
MO Center= 2.1D+00, -9.7D-02, -3.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.165370 4 C pz 38 0.161630 2 C pz
235 -0.154310 9 S pz 219 0.142342 9 S s
106 0.135944 5 C pz 193 0.130996 8 C pz
292 -0.122403 14 H s 218 0.117921 9 S s
81 0.116638 4 C pz 135 0.116433 6 C pz
Vector 27 Occ=2.000000D+00 E=-1.298416D-01
MO Center= 2.4D+00, -8.6D-01, -3.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.184108 8 C s 191 0.168924 8 C px
234 0.167136 9 S py 162 -0.157835 7 C px
140 -0.151973 6 C s 142 0.143850 6 C py
133 0.136602 6 C px 111 -0.119522 5 C s
134 0.118834 6 C py 187 0.117866 8 C px
Vector 28 Occ=2.000000D+00 E=-8.395924D-02
MO Center= 3.4D+00, 2.0D+00, -4.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.499168 9 S px 140 0.443567 6 C s
142 -0.391459 6 C py 82 -0.345027 4 C s
236 0.345392 9 S px 45 0.309583 2 C py
199 -0.298364 8 C px 169 -0.277617 7 C s
170 -0.263330 7 C px 230 0.250438 9 S px
Vector 29 Occ=2.000000D+00 E=-6.225686D-02
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.327466 1 O px 10 -0.268482 1 O s
252 0.249396 10 H s 3 0.231635 1 O px
253 0.221922 10 H s 11 0.218344 1 O px
14 -0.211614 1 O s 6 -0.204057 1 O s
251 0.167813 10 H s 2 0.066522 1 O s
Vector 30 Occ=2.000000D+00 E=-5.936094D-02
MO Center= 2.0D+00, -5.5D-01, -2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 -0.212368 5 C pz 38 0.207840 2 C pz
110 -0.193113 5 C pz 135 -0.184875 6 C pz
42 0.183596 2 C pz 193 0.179155 8 C pz
139 -0.147860 6 C pz 197 0.145077 8 C pz
102 -0.139721 5 C pz 34 0.137619 2 C pz
Vector 31 Occ=2.000000D+00 E=-4.242061D-02
MO Center= 2.1D+00, -9.1D-01, -2.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.217762 4 C pz 164 -0.205824 7 C pz
81 0.201332 4 C pz 168 -0.161508 7 C pz
193 -0.159421 8 C pz 135 -0.157559 6 C pz
73 0.144796 4 C pz 139 -0.144878 6 C pz
197 -0.145134 8 C pz 160 -0.136771 7 C pz
Vector 32 Occ=2.000000D+00 E= 3.354384D-02
MO Center= 2.9D+00, -2.1D+00, -3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.548136 9 S s 43 -0.491641 2 C s
82 -0.377576 4 C s 112 -0.289644 5 C px
165 -0.275440 7 C s 199 -0.256423 8 C px
163 0.251499 7 C py 113 -0.246092 5 C py
161 -0.233095 7 C s 167 0.226214 7 C py
Vector 33 Occ=2.000000D+00 E= 7.560798D-02
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.394714 1 O pz 13 0.338676 1 O pz
5 0.271835 1 O pz 17 0.240770 1 O pz
8 0.073748 1 O py 7 0.065574 1 O px
12 0.063278 1 O py 11 0.056251 1 O px
4 0.050790 1 O py 3 0.045159 1 O px
Vector 34 Occ=2.000000D+00 E= 7.560840D-02
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.399952 1 O py 12 0.343168 1 O py
4 0.275442 1 O py 16 0.243955 1 O py
9 -0.074679 1 O pz 13 -0.064077 1 O pz
5 -0.051431 1 O pz 17 -0.045554 1 O pz
259 0.036954 10 H py
Vector 35 Occ=0.000000D+00 E= 1.233114D-01
MO Center= 3.4D+00, 2.8D+00, 9.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 7.490298 9 S s 111 5.478311 5 C s
169 -4.371715 7 C s 43 -3.814570 2 C s
113 -3.315843 5 C py 83 -3.109196 4 C px
112 -3.098883 5 C px 294 -2.800679 14 H s
198 2.599344 8 C s 264 -1.974338 11 H s
Vector 36 Occ=0.000000D+00 E= 1.384860D-01
MO Center= -6.1D-01, -2.1D-01, -4.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.774572 8 C s 62 -4.350717 3 H s
44 -3.554437 2 C px 113 -2.751872 5 C py
43 2.617455 2 C s 112 -2.608763 5 C px
142 2.449771 6 C py 264 -2.236962 11 H s
170 2.210706 7 C px 84 1.951990 4 C py
Vector 37 Occ=0.000000D+00 E= 1.531916D-01
MO Center= 1.7D+00, -3.9D-02, -2.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 12.916226 7 C s 43 -6.150511 2 C s
264 6.132033 11 H s 84 -5.739680 4 C py
142 4.341005 6 C py 111 -4.088771 5 C s
284 -3.825807 13 H s 141 3.799606 6 C px
274 -3.722470 12 H s 112 -3.325594 5 C px
Vector 38 Occ=0.000000D+00 E= 1.561930D-01
MO Center= 3.2D+00, 1.5D+00, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.255920 9 S s 43 -3.168057 2 C s
228 -2.786329 9 S py 112 -2.677556 5 C px
113 -2.561624 5 C py 84 -2.398268 4 C py
284 -2.397944 13 H s 169 1.951087 7 C s
274 -1.719925 12 H s 200 -1.664607 8 C py
Vector 39 Occ=0.000000D+00 E= 1.593848D-01
MO Center= 4.2D+00, -4.0D-01, -7.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.835748 2 C s 111 -8.463687 5 C s
274 7.319710 12 H s 141 -7.069784 6 C px
198 -6.174205 8 C s 112 5.303831 5 C px
200 -4.389802 8 C py 284 -4.135589 13 H s
142 -3.793144 6 C py 199 -3.468669 8 C px
Vector 40 Occ=0.000000D+00 E= 1.726913D-01
MO Center= 3.2D-01, -9.6D-01, -1.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.613741 2 C s 62 8.258475 3 H s
44 8.131400 2 C px 112 7.925762 5 C px
198 -7.367575 8 C s 111 -7.304478 5 C s
284 -6.924854 13 H s 199 -6.760618 8 C px
140 6.141519 6 C s 142 -5.150376 6 C py
Vector 41 Occ=0.000000D+00 E= 1.804051D-01
MO Center= 2.0D+00, -4.1D-01, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
264 -2.479241 11 H s 62 2.371468 3 H s
44 2.074279 2 C px 111 -1.822568 5 C s
198 -1.667458 8 C s 84 1.597752 4 C py
294 1.600820 14 H s 140 1.507191 6 C s
284 -1.481449 13 H s 43 1.362034 2 C s
Vector 42 Occ=0.000000D+00 E= 1.852087D-01
MO Center= 2.5D+00, 1.0D+00, -8.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.098750 9 S s 113 -3.401387 5 C py
264 -3.370377 11 H s 274 -2.950955 12 H s
198 -2.706825 8 C s 62 2.569353 3 H s
82 2.264812 4 C s 43 -2.115851 2 C s
83 -2.063625 4 C px 141 1.980538 6 C px
Vector 43 Occ=0.000000D+00 E= 1.880207D-01
MO Center= 2.8D+00, 6.0D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.625397 9 S s 43 -2.445804 2 C s
112 -2.107962 5 C px 113 -2.063966 5 C py
294 -1.622186 14 H s 111 1.116494 5 C s
198 0.928042 8 C s 142 0.885581 6 C py
85 0.716162 4 C pz 141 0.635842 6 C px
Vector 44 Occ=0.000000D+00 E= 1.993634D-01
MO Center= -1.4D+01, -5.0D-01, 1.7D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 1.724874 10 H s 14 -1.140066 1 O s
10 0.534206 1 O s 15 -0.235010 1 O px
6 -0.181152 1 O s 258 0.076793 10 H px
27 -0.075130 1 O dyy 29 -0.074888 1 O dzz
24 -0.065413 1 O dxx 7 -0.061808 1 O px
Vector 45 Occ=0.000000D+00 E= 2.097998D-01
MO Center= 3.6D+00, 1.9D+00, -4.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 11.097813 4 C s 198 -7.249662 8 C s
45 -6.209241 2 C py 140 -5.917490 6 C s
43 5.654748 2 C s 200 -5.299531 8 C py
44 4.354617 2 C px 274 4.282281 12 H s
170 4.228333 7 C px 264 -4.084115 11 H s
Vector 46 Occ=0.000000D+00 E= 2.213322D-01
MO Center= 2.4D+00, 5.5D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 19.945874 9 S s 112 -12.052563 5 C px
113 -11.684358 5 C py 43 -8.772839 2 C s
142 8.502495 6 C py 140 -7.285045 6 C s
169 6.589163 7 C s 111 -5.764066 5 C s
198 5.755906 8 C s 141 4.732365 6 C px
Vector 47 Occ=0.000000D+00 E= 2.268405D-01
MO Center= 1.1D+00, -7.4D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 15.596703 7 C s 198 -13.485098 8 C s
111 -12.012208 5 C s 82 10.138522 4 C s
113 4.842889 5 C py 171 3.474724 7 C py
226 -3.332585 9 S s 200 -3.219397 8 C py
84 -3.171562 4 C py 142 2.736214 6 C py
Vector 48 Occ=0.000000D+00 E= 2.305291D-01
MO Center= 2.3D+00, -1.2D+00, -6.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 28.333690 7 C s 198 -25.898000 8 C s
111 -19.633285 5 C s 82 18.006717 4 C s
84 -8.830865 4 C py 113 7.804781 5 C py
171 6.597857 7 C py 200 -6.150028 8 C py
142 4.672970 6 C py 45 -4.642696 2 C py
Vector 49 Occ=0.000000D+00 E= 2.405129D-01
MO Center= 3.5D+00, 2.2D+00, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 18.266917 9 S s 43 -10.759594 2 C s
111 9.774630 5 C s 169 -8.201390 7 C s
113 -7.826520 5 C py 112 -7.123811 5 C px
83 -5.731738 4 C px 294 -5.373990 14 H s
228 -3.614246 9 S py 82 -3.479756 4 C s
Vector 50 Occ=0.000000D+00 E= 2.468810D-01
MO Center= 2.7D+00, -9.9D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.741362 2 C s 112 2.064395 5 C px
226 -1.923157 9 S s 198 -1.676036 8 C s
85 -1.437125 4 C pz 140 1.319891 6 C s
82 1.192515 4 C s 113 1.171432 5 C py
44 0.946883 2 C px 142 -0.889814 6 C py
Vector 51 Occ=0.000000D+00 E= 2.515083D-01
MO Center= 5.9D-01, -1.3D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.589960 8 C s 43 7.668147 2 C s
84 4.855592 4 C py 264 -4.504417 11 H s
62 -4.371889 3 H s 199 4.350210 8 C px
44 -4.250271 2 C px 142 4.227819 6 C py
170 3.960695 7 C px 113 -3.909207 5 C py
Vector 52 Occ=0.000000D+00 E= 2.561174D-01
MO Center= 2.9D+00, 1.7D+00, -5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 23.548938 9 S s 113 -18.719052 5 C py
169 -16.944681 7 C s 198 14.136556 8 C s
82 -10.603539 4 C s 112 -8.566804 5 C px
84 8.376684 4 C py 228 -7.511503 9 S py
264 -6.789696 11 H s 227 -3.777800 9 S px
Vector 53 Occ=0.000000D+00 E= 2.618073D-01
MO Center= 6.3D-01, -7.1D-01, -9.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.822645 2 C s 111 -11.965676 5 C s
198 -11.142310 8 C s 140 10.908113 6 C s
44 10.584688 2 C px 112 9.664177 5 C px
62 9.024655 3 H s 142 -8.012415 6 C py
83 7.055015 4 C px 45 6.956189 2 C py
Vector 54 Occ=0.000000D+00 E= 2.678946D-01
MO Center= 2.1D+00, -2.8D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.190395 5 C s 43 -6.524051 2 C s
198 4.570485 8 C s 83 -3.226633 4 C px
140 -3.238693 6 C s 112 -3.159283 5 C px
44 -3.080013 2 C px 199 2.677247 8 C px
45 -2.457409 2 C py 142 2.445624 6 C py
Vector 55 Occ=0.000000D+00 E= 2.736195D-01
MO Center= 1.2D+00, -1.7D+00, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -20.000462 5 C s 43 18.569289 2 C s
83 11.016651 4 C px 198 -9.402388 8 C s
200 -9.399285 8 C py 284 -9.385417 13 H s
199 -8.452942 8 C px 141 -6.858742 6 C px
112 6.523282 5 C px 264 5.698946 11 H s
Vector 56 Occ=0.000000D+00 E= 2.788330D-01
MO Center= 2.6D+00, 1.6D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.987410 2 C s 169 -23.710326 7 C s
198 -19.395267 8 C s 112 16.772834 5 C px
82 13.593902 4 C s 141 -13.148321 6 C px
84 11.582471 4 C py 142 -11.484434 6 C py
44 9.945347 2 C px 226 -9.848233 9 S s
Vector 57 Occ=0.000000D+00 E= 2.883863D-01
MO Center= 3.0D+00, -1.9D+00, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.670741 2 C s 111 -25.876580 5 C s
112 15.801812 5 C px 45 14.676799 2 C py
198 -13.295646 8 C s 83 12.717013 4 C px
141 -11.526496 6 C px 140 11.140724 6 C s
199 -10.463150 8 C px 142 -9.458035 6 C py
Vector 58 Occ=0.000000D+00 E= 2.918057D-01
MO Center= 1.7D+00, -1.2D+00, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.687094 5 C s 169 -3.550606 7 C s
45 -3.361360 2 C py 46 3.260329 2 C pz
83 -3.273219 4 C px 198 -3.016580 8 C s
82 2.852354 4 C s 85 -2.148745 4 C pz
43 -1.828806 2 C s 201 -1.778904 8 C pz
Vector 59 Occ=0.000000D+00 E= 2.988774D-01
MO Center= 2.0D+00, -1.9D+00, -5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.907458 8 C px 44 -5.174330 2 C px
140 -5.109941 6 C s 172 -4.808938 7 C pz
112 -4.760415 5 C px 201 4.334571 8 C pz
142 4.139601 6 C py 62 -3.825162 3 H s
284 3.585105 13 H s 141 3.417868 6 C px
Vector 60 Occ=0.000000D+00 E= 3.011348D-01
MO Center= 1.3D+00, -1.1D+00, -2.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.311747 2 C px 140 9.240529 6 C s
199 -8.744144 8 C px 62 7.830240 3 H s
112 6.982354 5 C px 284 -6.110281 13 H s
142 -5.915818 6 C py 264 -5.797668 11 H s
84 5.711749 4 C py 198 -5.132894 8 C s
Vector 61 Occ=0.000000D+00 E= 3.057939D-01
MO Center= 1.8D+00, -1.0D+00, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.605323 8 C px 44 -6.575004 2 C px
45 -6.228501 2 C py 169 -5.853806 7 C s
62 -5.702190 3 H s 284 5.530509 13 H s
111 4.874980 5 C s 141 -3.824608 6 C px
200 3.819651 8 C py 78 3.563927 4 C s
Vector 62 Occ=0.000000D+00 E= 3.095647D-01
MO Center= 2.7D+00, 3.2D-01, -6.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.355791 5 C s 114 -7.908110 5 C pz
43 -7.276745 2 C s 85 5.291535 4 C pz
143 5.019854 6 C pz 84 -4.212355 4 C py
198 -3.926434 8 C s 83 -3.445369 4 C px
226 2.876901 9 S s 142 -2.724358 6 C py
Vector 63 Occ=0.000000D+00 E= 3.224588D-01
MO Center= 1.8D+00, -7.1D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 33.676602 8 C s 82 -21.896560 4 C s
226 12.318216 9 S s 43 -11.619529 2 C s
140 -8.805621 6 C s 112 -6.895231 5 C px
170 6.143485 7 C px 83 -5.801796 4 C px
45 5.532691 2 C py 200 5.474386 8 C py
Vector 64 Occ=0.000000D+00 E= 3.308244D-01
MO Center= 2.0D+00, -1.6D+00, -2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 42.183522 8 C s 82 -25.758074 4 C s
111 -24.816130 5 C s 45 19.154502 2 C py
140 -14.833851 6 C s 170 13.831992 7 C px
83 12.968587 4 C px 142 12.462224 6 C py
169 10.224212 7 C s 171 9.956551 7 C py
Vector 65 Occ=0.000000D+00 E= 3.340948D-01
MO Center= 2.3D+00, -1.2D+00, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -29.296937 7 C s 43 26.864296 2 C s
199 17.163997 8 C px 83 7.259125 4 C px
142 -6.467287 6 C py 198 5.757125 8 C s
45 -5.616790 2 C py 226 -5.276412 9 S s
141 4.513188 6 C px 200 -4.461503 8 C py
Vector 66 Occ=0.000000D+00 E= 3.583407D-01
MO Center= 2.4D+00, -1.1D+00, -3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 74.840060 2 C s 169 -65.586244 7 C s
112 29.357843 5 C px 199 16.334750 8 C px
142 -15.950487 6 C py 84 14.249290 4 C py
83 12.112696 4 C px 200 -11.709125 8 C py
44 11.115473 2 C px 170 10.124793 7 C px
Vector 67 Occ=0.000000D+00 E= 3.692567D-01
MO Center= 2.3D+00, -7.3D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 53.109171 5 C s 43 -36.024906 2 C s
198 30.742002 8 C s 169 -24.682350 7 C s
82 -21.752852 4 C s 83 -13.051767 4 C px
112 -11.221268 5 C px 200 9.815688 8 C py
44 -6.287843 2 C px 84 -6.112088 4 C py
Vector 68 Occ=0.000000D+00 E= 3.751536D-01
MO Center= 2.5D+00, 1.1D-01, -4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 72.141786 8 C s 82 -54.169671 4 C s
45 39.240805 2 C py 226 -26.959836 9 S s
83 22.127862 4 C px 84 22.189694 4 C py
200 19.872948 8 C py 169 19.300289 7 C s
111 -16.605680 5 C s 199 -15.773658 8 C px
Vector 69 Occ=0.000000D+00 E= 3.805442D-01
MO Center= 2.5D+00, -4.9D-01, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 70.344444 5 C s 169 -47.940303 7 C s
43 -41.394827 2 C s 83 -25.147281 4 C px
198 23.280059 8 C s 45 -19.969669 2 C py
112 -18.430134 5 C px 226 16.224361 9 S s
199 15.503286 8 C px 84 -13.205306 4 C py
Vector 70 Occ=0.000000D+00 E= 3.874753D-01
MO Center= 2.5D+00, -1.6D+00, -3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 78.559060 6 C s 82 -61.393966 4 C s
199 -60.318437 8 C px 45 55.748168 2 C py
142 -53.742076 6 C py 170 -50.385625 7 C px
171 -37.705164 7 C py 200 30.509904 8 C py
83 24.381045 4 C px 84 20.244478 4 C py
Vector 71 Occ=0.000000D+00 E= 3.957919D-01
MO Center= -1.6D+01, -4.2D-01, 2.2D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.408053 1 O px 10 0.982391 1 O s
253 -0.856131 10 H s 11 -0.666841 1 O px
14 -0.585791 1 O s 254 0.327442 10 H s
252 0.280063 10 H s 17 -0.225572 1 O pz
24 -0.220440 1 O dxx 258 -0.184840 10 H px
Vector 72 Occ=0.000000D+00 E= 4.002905D-01
MO Center= 2.5D+00, 3.1D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 50.875489 8 C s 226 41.222281 9 S s
113 -40.016273 5 C py 82 -33.840041 4 C s
112 -25.957175 5 C px 169 -25.328243 7 C s
84 14.844596 4 C py 43 -10.208731 2 C s
170 10.158214 7 C px 142 10.074934 6 C py
Vector 73 Occ=0.000000D+00 E= 4.077068D-01
MO Center= -1.4D+01, -4.9D-01, 1.8D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 4.276069 10 H s 14 -1.741434 1 O s
254 -1.168690 10 H s 15 -1.150560 1 O px
10 -1.088418 1 O s 11 -0.436068 1 O px
17 0.186352 1 O pz 7 -0.173932 1 O px
3 -0.134550 1 O px 111 0.121770 5 C s
Vector 74 Occ=0.000000D+00 E= 4.097585D-01
MO Center= 1.2D+00, -4.3D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 29.829994 5 C s 169 -18.014837 7 C s
45 -15.390411 2 C py 83 -13.351842 4 C px
199 12.534666 8 C px 82 9.778007 4 C s
198 6.788375 8 C s 44 -6.645453 2 C px
43 -5.390902 2 C s 200 -5.368098 8 C py
Vector 75 Occ=0.000000D+00 E= 4.147611D-01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.209266 1 O pz 13 -0.620561 1 O pz
16 0.273407 1 O py 15 0.201184 1 O px
5 -0.157105 1 O pz 9 -0.143458 1 O pz
12 -0.140301 1 O py 11 -0.102678 1 O px
4 -0.035520 1 O py 8 -0.032434 1 O py
Vector 76 Occ=0.000000D+00 E= 4.147630D-01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.225342 1 O py 12 -0.628713 1 O py
17 -0.275729 1 O pz 4 -0.159183 1 O py
8 -0.145344 1 O py 13 0.141518 1 O pz
5 0.035824 1 O pz 9 0.032715 1 O pz
Vector 77 Occ=0.000000D+00 E= 4.328183D-01
MO Center= 2.3D+00, 1.3D+00, -3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 23.183136 7 C s 43 -12.208024 2 C s
142 11.384952 6 C py 84 -11.324609 4 C py
140 -8.534836 6 C s 113 6.636561 5 C py
44 -6.428886 2 C px 264 6.431479 11 H s
112 -5.887269 5 C px 78 -5.600346 4 C s
Vector 78 Occ=0.000000D+00 E= 4.498123D-01
MO Center= 2.8D+00, -7.5D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.461064 2 C s 169 -15.736090 7 C s
141 -13.915560 6 C px 199 12.250456 8 C px
274 9.069211 12 H s 111 -8.832131 5 C s
140 -8.869773 6 C s 170 8.305976 7 C px
44 -8.088715 2 C px 112 7.287186 5 C px
Vector 79 Occ=0.000000D+00 E= 4.537115D-01
MO Center= -1.5D+01, -4.7D-01, 1.9D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.962398 1 O s 253 -4.225359 10 H s
15 2.670241 1 O px 10 -2.465256 1 O s
254 -1.071537 10 H s 252 0.561570 10 H s
11 -0.463216 1 O px 17 -0.428124 1 O pz
27 0.278729 1 O dyy 29 0.276299 1 O dzz
Vector 80 Occ=0.000000D+00 E= 4.542458D-01
MO Center= 2.0D+00, -4.7D-01, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 33.901185 5 C s 169 -25.091741 7 C s
43 -16.652487 2 C s 83 -15.744716 4 C px
45 -15.291268 2 C py 199 14.482136 8 C px
200 9.941593 8 C py 112 -8.252640 5 C px
284 8.130578 13 H s 141 6.487491 6 C px
Vector 81 Occ=0.000000D+00 E= 4.599608D-01
MO Center= 2.7D+00, 1.2D+00, -6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 23.052276 7 C s 111 -13.492998 5 C s
226 -8.329147 9 S s 113 8.099324 5 C py
84 -8.011501 4 C py 142 7.343140 6 C py
83 7.185363 4 C px 200 -6.891066 8 C py
171 6.473200 7 C py 264 6.425695 11 H s
Vector 82 Occ=0.000000D+00 E= 4.696765D-01
MO Center= 1.5D+00, 1.6D-01, -2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.455381 2 C s 112 26.505155 5 C px
140 22.425905 6 C s 169 -22.282299 7 C s
142 -20.937862 6 C py 44 20.230920 2 C px
198 -19.257389 8 C s 84 18.157117 4 C py
111 -15.028464 5 C s 199 -14.913619 8 C px
Vector 83 Occ=0.000000D+00 E= 4.871961D-01
MO Center= 2.8D+00, 7.5D-01, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.393249 8 C s 111 -22.624850 5 C s
82 -14.945496 4 C s 45 14.664221 2 C py
142 14.276511 6 C py 169 13.948252 7 C s
84 10.668861 4 C py 83 10.360790 4 C px
43 9.117991 2 C s 170 7.616429 7 C px
Vector 84 Occ=0.000000D+00 E= 5.167534D-01
MO Center= 1.9D+00, -2.0D-01, -2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 10.112075 4 C s 43 9.848230 2 C s
141 -8.889543 6 C px 198 -7.254805 8 C s
45 -6.650433 2 C py 200 -6.594770 8 C py
169 -6.499913 7 C s 170 5.518029 7 C px
83 -5.267322 4 C px 112 5.172650 5 C px
Vector 85 Occ=0.000000D+00 E= 5.243848D-01
MO Center= 3.0D+00, 8.3D-01, -3.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.214556 8 C s 142 11.814334 6 C py
226 -11.736395 9 S s 140 -10.216935 6 C s
199 9.568508 8 C px 200 7.297615 8 C py
170 7.227239 7 C px 113 6.524627 5 C py
284 5.591909 13 H s 82 -5.024073 4 C s
Vector 86 Occ=0.000000D+00 E= 5.283332D-01
MO Center= 2.7D+00, 7.9D-01, -2.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 14.254095 8 C s 226 -11.624088 9 S s
199 9.592162 8 C px 111 6.934771 5 C s
142 6.889020 6 C py 140 -6.269573 6 C s
200 6.075405 8 C py 170 4.760327 7 C px
284 4.700445 13 H s 113 4.446235 5 C py
Vector 87 Occ=0.000000D+00 E= 5.474126D-01
MO Center= 2.6D+00, 7.1D-01, -1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 20.033320 5 C s 43 -10.605284 2 C s
198 9.309263 8 C s 199 8.452863 8 C px
226 -7.794886 9 S s 44 -7.015131 2 C px
45 -6.869894 2 C py 112 -5.784995 5 C px
141 5.597042 6 C px 84 -5.451354 4 C py
Vector 88 Occ=0.000000D+00 E= 5.614459D-01
MO Center= 2.5D+00, 1.7D-01, -2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.489997 8 C s 142 11.713711 6 C py
111 -11.344163 5 C s 169 10.441171 7 C s
112 -8.505276 5 C px 83 7.758477 4 C px
44 -6.994763 2 C px 140 -6.997276 6 C s
113 -5.594276 5 C py 194 4.674170 8 C s
Vector 89 Occ=0.000000D+00 E= 5.663515D-01
MO Center= 2.3D+00, 3.0D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 20.333771 4 C s 140 -17.204595 6 C s
199 13.307724 8 C px 45 -13.218007 2 C py
170 10.420987 7 C px 142 10.125770 6 C py
200 -10.000491 8 C py 198 -9.872204 8 C s
84 -9.494518 4 C py 43 9.330542 2 C s
Vector 90 Occ=0.000000D+00 E= 5.830011D-01
MO Center= 2.8D+00, 1.0D+00, -7.4D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 19.060938 5 C s 226 14.558200 9 S s
43 -13.692301 2 C s 169 -12.535427 7 C s
83 -9.562743 4 C px 112 -8.837820 5 C px
113 -8.277988 5 C py 45 -8.117742 2 C py
84 -5.681486 4 C py 78 -4.941036 4 C s
Vector 91 Occ=0.000000D+00 E= 6.007399D-01
MO Center= 2.3D+00, 6.9D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 7.894330 9 S s 198 7.195591 8 C s
113 -6.270908 5 C py 112 -5.409067 5 C px
78 -4.523376 4 C s 107 -4.331197 5 C s
142 4.185878 6 C py 39 -3.849404 2 C s
293 3.464144 14 H s 294 -3.292754 14 H s
Vector 92 Occ=0.000000D+00 E= 6.151608D-01
MO Center= 2.8D+00, -2.9D-01, -3.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.654610 6 C s 142 -8.644427 6 C py
140 7.253434 6 C s 169 -5.835619 7 C s
78 -5.304686 4 C s 170 -5.127483 7 C px
199 -5.078607 8 C px 111 4.088306 5 C s
171 -3.855386 7 C py 45 3.781870 2 C py
Vector 93 Occ=0.000000D+00 E= 6.314129D-01
MO Center= 2.0D+00, -1.3D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 14.234574 4 C s 198 -9.372181 8 C s
45 -8.672191 2 C py 199 6.795650 8 C px
200 -6.638121 8 C py 43 6.317635 2 C s
83 -6.262458 4 C px 169 -5.675964 7 C s
194 5.185833 8 C s 111 4.997241 5 C s
Vector 94 Occ=0.000000D+00 E= 6.398259D-01
MO Center= 1.9D+00, -1.8D-01, -2.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.826899 5 C s 43 -10.121524 2 C s
140 8.212637 6 C s 198 -7.583778 8 C s
39 6.500929 2 C s 142 -6.507242 6 C py
113 6.410165 5 C py 78 -5.117321 4 C s
226 -4.817513 9 S s 170 -4.669769 7 C px
Vector 95 Occ=0.000000D+00 E= 6.473769D-01
MO Center= 1.9D+00, -3.6D-01, -2.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 12.036854 4 C s 142 9.728982 6 C py
140 -8.909936 6 C s 169 8.201897 7 C s
111 -7.622767 5 C s 198 -7.003959 8 C s
78 -6.077074 4 C s 45 -5.804031 2 C py
170 5.396104 7 C px 199 5.406553 8 C px
Vector 96 Occ=0.000000D+00 E= 6.756205D-01
MO Center= 2.2D+00, -1.2D+00, -2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 8.957763 4 C s 165 7.014785 7 C s
45 -6.490421 2 C py 169 5.846654 7 C s
83 -5.737071 4 C px 142 5.597843 6 C py
39 5.394181 2 C s 194 -5.109268 8 C s
200 -5.121423 8 C py 112 -4.989953 5 C px
Vector 97 Occ=0.000000D+00 E= 6.870687D-01
MO Center= 1.2D+00, -6.1D-01, -2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.159381 6 C s 142 -2.032306 6 C py
169 -2.035249 7 C s 114 -1.891794 5 C pz
82 -1.571421 4 C s 45 1.403513 2 C py
43 1.253290 2 C s 170 -1.249027 7 C px
83 1.074418 4 C px 199 -1.019392 8 C px
Vector 98 Occ=0.000000D+00 E= 7.032917D-01
MO Center= 2.2D+00, -1.2D+00, -3.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 10.854421 7 C s 140 -9.328027 6 C s
113 9.221235 5 C py 226 -6.324688 9 S s
82 6.243824 4 C s 39 5.987705 2 C s
43 -6.003336 2 C s 142 5.766438 6 C py
171 5.223341 7 C py 194 -4.863243 8 C s
Vector 99 Occ=0.000000D+00 E= 7.209602D-01
MO Center= 1.7D+00, -3.1D-01, -2.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.631181 5 C s 169 -9.140663 7 C s
198 7.709574 8 C s 43 -5.602322 2 C s
107 -5.611487 5 C s 82 -4.756387 4 C s
78 3.377717 4 C s 83 -2.564956 4 C px
136 2.326286 6 C s 142 -1.897774 6 C py
Vector 100 Occ=0.000000D+00 E= 7.267438D-01
MO Center= 2.4D+00, -3.2D-01, -4.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 18.638749 5 C s 169 -12.648506 7 C s
198 12.653580 8 C s 226 -10.078008 9 S s
107 -8.995261 5 C s 82 -7.089689 4 C s
113 6.975013 5 C py 165 5.664380 7 C s
78 5.229592 4 C s 43 -4.197956 2 C s
Vector 101 Occ=0.000000D+00 E= 7.331503D-01
MO Center= 2.3D+00, -5.7D-01, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.772729 8 C s 82 -18.325777 4 C s
111 15.525936 5 C s 43 -14.840357 2 C s
112 -12.501421 5 C px 113 -10.845029 5 C py
169 -8.801370 7 C s 226 6.983707 9 S s
107 -6.820962 5 C s 44 -6.349480 2 C px
Vector 102 Occ=0.000000D+00 E= 7.396927D-01
MO Center= 2.3D+00, -1.1D+00, -2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.691975 8 C s 82 -3.573658 4 C s
112 -3.221047 5 C px 43 -3.126669 2 C s
113 -3.112258 5 C py 111 2.199895 5 C s
226 2.114218 9 S s 141 1.629502 6 C px
142 1.588874 6 C py 219 1.393462 9 S s
Vector 103 Occ=0.000000D+00 E= 7.502999D-01
MO Center= 2.5D+00, -5.5D-01, -3.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.753860 7 C s 140 5.330699 6 C s
111 -5.204176 5 C s 199 -4.901478 8 C px
45 4.787506 2 C py 138 4.335820 6 C py
170 -4.208787 7 C px 165 -4.132402 7 C s
41 -4.104250 2 C py 83 4.045633 4 C px
Vector 104 Occ=0.000000D+00 E= 7.604249D-01
MO Center= 2.7D+00, -3.7D-01, -3.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.237104 8 C s 107 -5.315572 5 C s
82 -4.415118 4 C s 78 3.620773 4 C s
142 2.881443 6 C py 112 -2.693175 5 C px
113 -2.306369 5 C py 219 2.250013 9 S s
44 -2.047402 2 C px 170 1.846463 7 C px
Vector 105 Occ=0.000000D+00 E= 7.640307D-01
MO Center= 1.9D+00, -1.0D+00, -2.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 11.445403 4 C s 199 10.561531 8 C px
107 -9.185920 5 C s 165 -8.885477 7 C s
45 -8.691069 2 C py 44 -8.201733 2 C px
140 -7.373355 6 C s 111 7.323670 5 C s
194 5.793299 8 C s 82 5.514908 4 C s
Vector 106 Occ=0.000000D+00 E= 7.890743D-01
MO Center= 1.5D+00, -5.8D-01, -8.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 20.422075 6 C s 45 16.367954 2 C py
199 -16.204908 8 C px 39 -15.554491 2 C s
142 -14.835647 6 C py 82 -14.443117 4 C s
78 14.267209 4 C s 170 -12.550434 7 C px
171 -10.406886 7 C py 112 9.889620 5 C px
Vector 107 Occ=0.000000D+00 E= 7.952261D-01
MO Center= 1.2D+00, -1.0D+00, -4.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 4.580007 6 C s 39 -4.146342 2 C s
142 -3.922794 6 C py 198 -3.261802 8 C s
199 -3.224080 8 C px 112 3.017475 5 C px
78 2.956837 4 C s 45 2.839560 2 C py
170 -2.832351 7 C px 43 2.792528 2 C s
Vector 108 Occ=0.000000D+00 E= 8.097508D-01
MO Center= 2.0D+00, -8.6D-01, -3.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 18.150892 5 C s 194 -17.336399 8 C s
165 13.048039 7 C s 226 -10.717810 9 S s
142 -9.619358 6 C py 113 9.569789 5 C py
169 -9.227251 7 C s 82 -9.061549 4 C s
140 9.032887 6 C s 136 -6.364919 6 C s
Vector 109 Occ=0.000000D+00 E= 8.180680D-01
MO Center= 2.3D+00, -4.8D-01, -3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.294920 2 C s 111 -28.134045 5 C s
136 -19.812261 6 C s 83 15.737331 4 C px
107 14.338263 5 C s 112 13.781262 5 C px
84 10.613382 4 C py 45 9.617922 2 C py
165 8.992884 7 C s 198 -8.829374 8 C s
Vector 110 Occ=0.000000D+00 E= 8.235666D-01
MO Center= -1.4D+01, -4.9D-01, 1.8D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 4.405351 10 H s 14 -2.041404 1 O s
252 -1.790075 10 H s 15 -1.277436 1 O px
254 -0.667663 10 H s 10 -0.452924 1 O s
258 -0.430729 10 H px 11 0.405027 1 O px
6 0.252017 1 O s 7 0.251380 1 O px
Vector 111 Occ=0.000000D+00 E= 8.247370D-01
MO Center= 1.8D+00, -9.0D-01, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 19.717257 5 C s 45 -11.746351 2 C py
198 -11.593622 8 C s 169 -10.234763 7 C s
83 -10.067927 4 C px 43 -9.318767 2 C s
82 8.722202 4 C s 199 5.713361 8 C px
78 -5.363183 4 C s 200 5.085946 8 C py
Vector 112 Occ=0.000000D+00 E= 8.352326D-01
MO Center= 1.8D+00, -2.4D-01, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 51.980394 7 C s 43 -20.839818 2 C s
198 -20.597267 8 C s 84 -17.330364 4 C py
111 -17.403722 5 C s 113 12.591313 5 C py
78 -11.777640 4 C s 82 11.757595 4 C s
199 -11.634536 8 C px 142 10.370607 6 C py
Vector 113 Occ=0.000000D+00 E= 8.421744D-01
MO Center= 2.5D+00, -1.4D+00, -2.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 9.006143 5 C s 43 -5.206397 2 C s
142 -3.281858 6 C py 83 -3.263212 4 C px
169 -3.256403 7 C s 198 -2.814911 8 C s
45 -2.416148 2 C py 170 -2.341857 7 C px
113 2.326597 5 C py 84 -2.309040 4 C py
Vector 114 Occ=0.000000D+00 E= 8.504007D-01
MO Center= 2.0D+00, -5.7D-01, -2.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.161775 8 C s 43 -5.943113 2 C s
112 -5.821289 5 C px 82 -5.723158 4 C s
111 4.673381 5 C s 113 -4.463128 5 C py
226 4.107602 9 S s 39 3.632721 2 C s
140 -3.533209 6 C s 44 -3.454774 2 C px
Vector 115 Occ=0.000000D+00 E= 8.580974D-01
MO Center= 2.3D+00, -2.6D-01, -3.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.820999 8 C s 43 -4.630594 2 C s
82 -4.218506 4 C s 112 -3.944896 5 C px
111 3.063292 5 C s 114 2.980808 5 C pz
142 2.536632 6 C py 44 -2.462918 2 C px
219 2.372654 9 S s 165 2.326577 7 C s
Vector 116 Occ=0.000000D+00 E= 8.642043D-01
MO Center= 2.2D+00, -6.5D-01, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 40.852276 8 C s 43 -30.612422 2 C s
112 -26.719747 5 C px 82 -21.683157 4 C s
111 19.882423 5 C s 141 15.777710 6 C px
226 15.574942 9 S s 142 14.985733 6 C py
44 -14.727342 2 C px 113 -14.663984 5 C py
Vector 117 Occ=0.000000D+00 E= 8.791784D-01
MO Center= 2.6D+00, 4.9D-02, -2.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -11.287730 9 S s 113 11.209004 5 C py
39 -9.942642 2 C s 111 8.057274 5 C s
136 7.552819 6 C s 199 7.306343 8 C px
82 6.245312 4 C s 112 5.493608 5 C px
219 -5.335319 9 S s 45 -5.208319 2 C py
Vector 118 Occ=0.000000D+00 E= 8.838623D-01
MO Center= 1.9D+00, -6.4D-01, -2.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.245652 2 C s 111 -11.216598 5 C s
39 -10.668462 2 C s 198 -9.944670 8 C s
200 -8.364414 8 C py 82 8.080214 4 C s
165 7.674480 7 C s 44 7.602694 2 C px
169 -7.030669 7 C s 112 6.004636 5 C px
Vector 119 Occ=0.000000D+00 E= 8.895057D-01
MO Center= 2.0D+00, -2.9D-01, -2.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.579538 9 S s 113 -4.607406 5 C py
165 4.491942 7 C s 198 -4.180117 8 C s
169 -4.055353 7 C s 200 -3.429912 8 C py
136 -2.715094 6 C s 142 -2.570985 6 C py
78 -2.396053 4 C s 284 -2.064055 13 H s
Vector 120 Occ=0.000000D+00 E= 9.018543D-01
MO Center= 2.4D+00, 1.1D-01, -2.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.534516 8 C s 111 -13.251883 5 C s
169 12.371669 7 C s 226 -9.488410 9 S s
142 8.853408 6 C py 82 -7.919330 4 C s
194 -7.956087 8 C s 45 7.581620 2 C py
165 -5.662243 7 C s 83 5.563149 4 C px
Vector 121 Occ=0.000000D+00 E= 9.192088D-01
MO Center= 2.5D+00, 2.3D-01, -2.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 13.959380 5 C s 194 -11.978189 8 C s
111 -8.930943 5 C s 199 -7.740007 8 C px
39 7.613357 2 C s 136 -7.444942 6 C s
45 7.015219 2 C py 78 -6.341479 4 C s
82 -5.689225 4 C s 44 5.578809 2 C px
Vector 122 Occ=0.000000D+00 E= 9.437818D-01
MO Center= 2.3D+00, -8.6D-01, -2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.148041 5 C s 107 -3.672234 5 C s
226 -3.127802 9 S s 199 2.508378 8 C px
113 2.342684 5 C py 45 -2.323541 2 C py
78 2.117264 4 C s 136 2.123046 6 C s
39 -1.875765 2 C s 43 -1.846839 2 C s
Vector 123 Occ=0.000000D+00 E= 9.643792D-01
MO Center= 2.7D+00, 4.0D-01, 4.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 12.608625 6 C s 199 -9.451192 8 C px
142 -9.055759 6 C py 45 8.481229 2 C py
170 -7.112313 7 C px 112 7.042441 5 C px
82 -6.306582 4 C s 108 -6.304374 5 C px
138 6.057799 6 C py 43 5.833983 2 C s
Vector 124 Occ=0.000000D+00 E= 9.774428D-01
MO Center= 2.2D+00, 1.6D-01, -2.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 11.565929 4 C s 39 -9.619453 2 C s
107 -5.149087 5 C s 80 -4.426826 4 C py
44 -4.071862 2 C px 108 3.877760 5 C px
169 3.568770 7 C s 84 -3.394844 4 C py
165 -3.059791 7 C s 198 2.995664 8 C s
Vector 125 Occ=0.000000D+00 E= 9.842411D-01
MO Center= 2.5D+00, -1.7D-01, -3.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 17.425066 7 C s 198 14.494073 8 C s
136 -12.070817 6 C s 194 -11.327999 8 C s
113 -7.711442 5 C py 39 7.529225 2 C s
107 7.289852 5 C s 82 -6.985493 4 C s
112 -6.992484 5 C px 226 6.173052 9 S s
Vector 126 Occ=0.000000D+00 E= 9.869537D-01
MO Center= 1.9D+00, -7.0D-01, -2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 3.929740 6 C s 136 3.165688 6 C s
108 -3.007163 5 C px 199 -2.774299 8 C px
142 -2.629313 6 C py 138 2.546547 6 C py
45 2.508193 2 C py 195 2.463893 8 C px
109 2.293319 5 C py 165 -2.205018 7 C s
Vector 127 Occ=0.000000D+00 E= 1.007014D+00
MO Center= 2.5D+00, -2.7D-01, -1.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.280992 6 C s 140 -11.716031 6 C s
165 -9.751319 7 C s 199 9.160522 8 C px
142 7.932334 6 C py 170 7.887411 7 C px
198 6.541249 8 C s 45 -5.950922 2 C py
107 -5.437330 5 C s 167 -5.447155 7 C py
Vector 128 Occ=0.000000D+00 E= 1.016562D+00
MO Center= 2.2D+00, -1.7D-01, -1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 11.407150 4 C s 45 -8.814818 2 C py
165 8.776664 7 C s 140 -8.462625 6 C s
199 7.802748 8 C px 195 -7.535512 8 C px
78 -6.159015 4 C s 41 5.887168 2 C py
170 5.712420 7 C px 166 -5.656117 7 C px
Vector 129 Occ=0.000000D+00 E= 1.018927D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.208400 10 H pz 13 -0.448481 1 O pz
259 0.202769 10 H py 258 0.200053 10 H px
17 -0.162720 1 O pz 9 -0.104556 1 O pz
12 -0.075255 1 O py 11 -0.074303 1 O px
257 -0.065139 10 H pz 5 -0.057113 1 O pz
Vector 130 Occ=0.000000D+00 E= 1.018927D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 1.224322 10 H py 12 -0.454399 1 O py
260 -0.205900 10 H pz 16 -0.164865 1 O py
8 -0.105933 1 O py 13 0.076415 1 O pz
256 -0.065997 10 H py 4 -0.057866 1 O py
19 0.033882 1 O dxy 17 0.027726 1 O pz
Vector 131 Occ=0.000000D+00 E= 1.071938D+00
MO Center= 2.4D+00, -4.2D-01, -3.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.056367 6 C s 169 -6.821363 7 C s
165 -6.182654 7 C s 111 4.945710 5 C s
107 -4.910016 5 C s 142 -4.566484 6 C py
140 4.263868 6 C s 219 3.724615 9 S s
137 -3.441610 6 C px 194 3.288488 8 C s
Vector 132 Occ=0.000000D+00 E= 1.087333D+00
MO Center= 2.3D+00, -1.3D-01, -1.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 11.562132 5 C s 78 -6.508077 4 C s
111 5.518454 5 C s 136 -5.332793 6 C s
137 3.936644 6 C px 169 -3.206669 7 C s
194 -3.052043 8 C s 79 -2.930994 4 C px
113 2.875122 5 C py 165 2.687527 7 C s
Vector 133 Occ=0.000000D+00 E= 1.098976D+00
MO Center= 2.3D+00, -1.8D-01, -1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 11.716724 5 C s 136 -9.082222 6 C s
198 5.382838 8 C s 109 -5.055190 5 C py
137 4.179745 6 C px 78 -3.447498 4 C s
80 3.175188 4 C py 196 2.652997 8 C py
111 2.594781 5 C s 165 2.451909 7 C s
Vector 134 Occ=0.000000D+00 E= 1.140057D+00
MO Center= 2.9D+00, 9.3D-01, -7.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 13.036972 4 C s 108 11.745176 5 C px
138 -7.264945 6 C py 165 -6.873200 7 C s
79 5.674877 4 C px 194 5.332242 8 C s
39 -4.318329 2 C s 109 -4.333213 5 C py
107 -4.278036 5 C s 136 -4.137242 6 C s
Vector 135 Occ=0.000000D+00 E= 1.188363D+00
MO Center= 1.9D+00, -5.5D-01, -4.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -9.968949 8 C s 39 9.222669 2 C s
78 -8.720615 4 C s 107 6.621902 5 C s
165 6.588385 7 C s 40 6.194366 2 C px
196 -3.854147 8 C py 136 -3.803595 6 C s
43 3.626180 2 C s 80 3.092659 4 C py
Vector 136 Occ=0.000000D+00 E= 1.196338D+00
MO Center= -1.6D+01, -4.4D-01, 2.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.535140 1 O px 252 -3.486374 10 H s
10 2.751407 1 O s 258 1.842732 10 H px
15 -1.215562 1 O px 14 -0.776011 1 O s
13 -0.567934 1 O pz 253 0.498689 10 H s
24 0.418888 1 O dxx 7 -0.357362 1 O px
Vector 137 Occ=0.000000D+00 E= 1.199245D+00
MO Center= 1.6D+00, -8.4D-01, -3.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 24.379295 2 C s 78 -22.973245 4 C s
194 -22.924530 8 C s 107 20.441754 5 C s
165 19.094362 7 C s 40 14.193787 2 C px
136 -13.772658 6 C s 80 9.110881 4 C py
196 -8.132174 8 C py 79 -6.793902 4 C px
Vector 138 Occ=0.000000D+00 E= 1.225675D+00
MO Center= 1.9D+00, -7.3D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 9.762190 9 S s 78 -8.019646 4 C s
113 -6.812957 5 C py 43 -6.723731 2 C s
169 -6.468952 7 C s 194 -6.470558 8 C s
111 6.312757 5 C s 136 -5.958491 6 C s
112 -5.542906 5 C px 83 -3.483636 4 C px
Vector 139 Occ=0.000000D+00 E= 1.231085D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.614818 1 O s 14 -3.618554 1 O s
6 -2.471594 1 O s 252 -1.506966 10 H s
27 -1.209596 1 O dyy 29 -1.208327 1 O dzz
24 -1.158783 1 O dxx 253 1.114455 10 H s
11 1.062753 1 O px 15 -0.854234 1 O px
Vector 140 Occ=0.000000D+00 E= 1.231638D+00
MO Center= 1.3D+00, -7.1D-01, -2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.216441 2 C pz 81 -1.648729 4 C pz
197 -1.465539 8 C pz 169 -1.267874 7 C s
136 -1.208388 6 C s 226 1.168654 9 S s
111 0.975610 5 C s 78 -0.777559 4 C s
210 0.764744 8 C dxz 113 -0.760309 5 C py
Vector 141 Occ=0.000000D+00 E= 1.247961D+00
MO Center= 1.4D+00, -5.3D-01, -2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 9.606560 6 C s 165 -6.709500 7 C s
39 -6.633163 2 C s 109 6.604918 5 C py
194 6.270658 8 C s 107 -5.950709 5 C s
80 -5.768195 4 C py 140 5.552133 6 C s
142 -4.667455 6 C py 78 3.994183 4 C s
Vector 142 Occ=0.000000D+00 E= 1.259693D+00
MO Center= 1.8D+00, -8.8D-01, -2.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 14.321876 4 C s 39 -9.903573 2 C s
107 -9.356096 5 C s 165 -9.361369 7 C s
136 7.469555 6 C s 194 7.373754 8 C s
108 5.671513 5 C px 82 5.628246 4 C s
140 -5.575150 6 C s 79 5.239677 4 C px
Vector 143 Occ=0.000000D+00 E= 1.276229D+00
MO Center= 2.2D+00, -7.0D-01, -2.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 12.883332 4 C s 165 -10.379138 7 C s
39 -9.978334 2 C s 136 9.915352 6 C s
107 -9.352279 5 C s 194 7.151908 8 C s
109 5.124358 5 C py 108 5.007624 5 C px
137 -4.936056 6 C px 80 -4.629568 4 C py
Vector 144 Occ=0.000000D+00 E= 1.311197D+00
MO Center= 2.4D+00, 5.7D-02, -2.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 15.423686 4 C s 136 14.993707 6 C s
39 -13.174152 2 C s 165 -12.978869 7 C s
107 -11.826058 5 C s 137 -7.939219 6 C px
109 7.720744 5 C py 194 7.548985 8 C s
108 6.674266 5 C px 79 6.212810 4 C px
Vector 145 Occ=0.000000D+00 E= 1.348417D+00
MO Center= 1.4D+00, -1.3D+00, -2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.140891 2 C s 78 -7.751282 4 C s
80 6.326578 4 C py 107 5.121379 5 C s
196 -4.026728 8 C py 195 3.542814 8 C px
194 -3.002769 8 C s 109 -2.818721 5 C py
35 2.741165 2 C s 199 -2.701167 8 C px
Vector 146 Occ=0.000000D+00 E= 1.359059D+00
MO Center= -1.5D+01, -4.5D-01, 2.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.661782 1 O pz 9 -0.839568 1 O pz
17 -0.703125 1 O pz 11 0.272927 1 O px
5 -0.260935 1 O pz 12 0.198146 1 O py
260 -0.184778 10 H pz 7 -0.137812 1 O px
15 -0.115551 1 O px 8 -0.100108 1 O py
Vector 147 Occ=0.000000D+00 E= 1.359061D+00
MO Center= -1.5D+01, -4.5D-01, 2.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.683334 1 O py 8 -0.850443 1 O py
16 -0.712256 1 O py 4 -0.264315 1 O py
13 -0.203432 1 O pz 259 -0.187162 10 H py
9 0.102781 1 O pz 17 0.086072 1 O pz
25 -0.036948 1 O dxy 5 0.031944 1 O pz
Vector 148 Occ=0.000000D+00 E= 1.364161D+00
MO Center= 2.0D+00, -3.3D-01, -3.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 9.129462 4 C s 165 -8.767777 7 C s
138 -5.954302 6 C py 136 -5.178653 6 C s
198 4.975509 8 C s 74 -4.245720 4 C s
79 3.156892 4 C px 108 3.128672 5 C px
167 -3.119862 7 C py 97 -2.793002 4 C dzz
Vector 149 Occ=0.000000D+00 E= 1.382113D+00
MO Center= 2.5D+00, -6.3D-01, -3.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 11.444178 5 C s 140 -8.563122 6 C s
39 -7.903387 2 C s 199 6.448559 8 C px
138 -6.266768 6 C py 198 6.020093 8 C s
226 -5.883215 9 S s 43 5.848329 2 C s
142 5.753466 6 C py 170 5.488287 7 C px
Vector 150 Occ=0.000000D+00 E= 1.391967D+00
MO Center= 2.5D+00, -4.4D-01, -2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 11.345634 7 C s 194 -10.234930 8 C s
111 -7.361986 5 C s 107 6.526860 5 C s
43 5.817804 2 C s 195 -5.401503 8 C px
109 -4.310206 5 C py 138 3.553610 6 C py
226 3.421077 9 S s 190 3.094624 8 C s
Vector 151 Occ=0.000000D+00 E= 1.420171D+00
MO Center= 1.7D+00, -9.4D-01, -2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 14.461703 7 C s 82 13.092000 4 C s
45 -10.860981 2 C py 41 10.222498 2 C py
78 -9.669395 4 C s 136 -9.637018 6 C s
198 -8.560545 8 C s 199 7.839693 8 C px
195 -7.235919 8 C px 80 6.717585 4 C py
Vector 152 Occ=0.000000D+00 E= 1.433628D+00
MO Center= 2.0D+00, -7.7D-01, -2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.102464 2 C dyz 96 1.478012 4 C dyz
212 1.369696 8 C dyz 123 -1.328972 5 C dxz
154 1.207237 6 C dyz 181 1.148761 7 C dxz
197 1.072293 8 C pz 111 0.957947 5 C s
226 0.867766 9 S s 169 -0.730099 7 C s
Vector 153 Occ=0.000000D+00 E= 1.471275D+00
MO Center= 2.2D+00, -3.6D-01, -1.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.470488 5 C s 169 -2.144084 7 C s
226 2.023680 9 S s 39 -1.840245 2 C s
136 -1.825852 6 C s 142 -1.534063 6 C py
78 1.512433 4 C s 94 1.510723 4 C dxz
113 -1.452196 5 C py 194 -1.427102 8 C s
Vector 154 Occ=0.000000D+00 E= 1.475173D+00
MO Center= 1.4D+00, -3.6D-01, -1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.479443 2 C s 78 -7.766963 4 C s
43 -7.489037 2 C s 111 5.281112 5 C s
41 5.218511 2 C py 107 -5.022541 5 C s
80 4.581383 4 C py 45 -4.220421 2 C py
35 -3.957670 2 C s 82 3.728927 4 C s
Vector 155 Occ=0.000000D+00 E= 1.494341D+00
MO Center= 2.5D+00, 8.8D-01, 1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.553912 5 C s 39 7.754246 2 C s
43 -7.769312 2 C s 83 -5.027086 4 C px
78 -4.490600 4 C s 194 -3.867456 8 C s
45 -3.630001 2 C py 80 3.332855 4 C py
79 2.841271 4 C px 84 -2.643756 4 C py
Vector 156 Occ=0.000000D+00 E= 1.516521D+00
MO Center= 1.1D+00, -5.5D-01, -2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 9.801174 4 C s 107 -7.255174 5 C s
165 5.688002 7 C s 39 -3.954772 2 C s
169 -3.859251 7 C s 74 -3.567357 4 C s
92 -2.962419 4 C dxx 111 2.791879 5 C s
195 -2.744887 8 C px 226 -2.611361 9 S s
Vector 157 Occ=0.000000D+00 E= 1.525737D+00
MO Center= 2.2D+00, -4.4D-01, -2.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 6.332059 4 C s 107 -4.758244 5 C s
111 3.236106 5 C s 165 2.819907 7 C s
136 2.216748 6 C s 194 -2.128824 8 C s
169 -1.982529 7 C s 79 1.906970 4 C px
84 -1.875087 4 C py 74 -1.859266 4 C s
Vector 158 Occ=0.000000D+00 E= 1.531439D+00
MO Center= 1.9D+00, -2.7D-01, -3.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.861917 5 C s 169 -6.147449 7 C s
136 -5.950336 6 C s 109 -5.150543 5 C py
39 4.403442 2 C s 80 4.378660 4 C py
78 -4.318620 4 C s 138 -4.305186 6 C py
41 4.176489 2 C py 45 -4.112444 2 C py
Vector 159 Occ=0.000000D+00 E= 1.548211D+00
MO Center= 2.1D+00, -1.1D+00, -2.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.190436 2 C s 107 -11.020016 5 C s
194 -9.507522 8 C s 43 -8.792028 2 C s
198 7.590703 8 C s 78 7.475941 4 C s
111 6.861850 5 C s 82 -6.772948 4 C s
196 -6.004360 8 C py 195 4.827870 8 C px
Vector 160 Occ=0.000000D+00 E= 1.553910D+00
MO Center= 1.7D+00, -5.3D-01, -2.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -9.191755 4 C s 39 8.654948 2 C s
136 7.328926 6 C s 41 7.204854 2 C py
43 -6.904336 2 C s 45 -6.499296 2 C py
107 -6.449076 5 C s 83 -6.274344 4 C px
79 5.714026 4 C px 82 5.700711 4 C s
Vector 161 Occ=0.000000D+00 E= 1.566034D+00
MO Center= 2.5D+00, -1.1D+00, -2.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -8.513395 7 C s 107 8.262867 5 C s
138 -7.203148 6 C py 169 6.089449 7 C s
78 5.680805 4 C s 108 4.895158 5 C px
111 -4.414832 5 C s 109 -3.368524 5 C py
194 -3.171238 8 C s 136 -2.994316 6 C s
Vector 162 Occ=0.000000D+00 E= 1.569442D+00
MO Center= 2.3D+00, -7.6D-01, -3.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 15.925340 5 C s 111 -9.096983 5 C s
78 -7.867886 4 C s 169 7.054407 7 C s
165 -6.587652 7 C s 198 -6.293782 8 C s
109 -4.738441 5 C py 39 4.550517 2 C s
136 -4.205370 6 C s 138 -4.032967 6 C py
Vector 163 Occ=0.000000D+00 E= 1.583610D+00
MO Center= 2.5D+00, -1.2D+00, -3.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.656053 6 C s 226 -7.498632 9 S s
112 6.649398 5 C px 113 6.516697 5 C py
41 -6.424244 2 C py 108 -6.245219 5 C px
79 -6.136573 4 C px 45 5.787701 2 C py
199 -5.624324 8 C px 140 5.257032 6 C s
Vector 164 Occ=0.000000D+00 E= 1.588572D+00
MO Center= 2.3D+00, -1.2D+00, -2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.042611 2 C s 194 -7.803052 8 C s
43 6.680449 2 C s 111 -6.380501 5 C s
136 6.289133 6 C s 170 4.771681 7 C px
78 -4.704101 4 C s 107 -4.512783 5 C s
166 -4.234206 7 C px 200 -4.158900 8 C py
Vector 165 Occ=0.000000D+00 E= 1.603420D+00
MO Center= 2.0D+00, -2.6D-01, -2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 11.337168 4 C s 165 9.503902 7 C s
107 -8.834507 5 C s 108 8.299328 5 C px
39 -8.030326 2 C s 79 7.484411 4 C px
198 6.513062 8 C s 136 -5.778485 6 C s
82 -5.612236 4 C s 138 -5.041926 6 C py
Vector 166 Occ=0.000000D+00 E= 1.620223D+00
MO Center= 1.7D+00, -8.9D-01, -2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 16.154409 8 C s 111 -10.319431 5 C s
82 9.179088 4 C s 198 -9.174595 8 C s
43 8.082979 2 C s 165 -6.625553 7 C s
107 6.131644 5 C s 136 -5.828441 6 C s
140 -5.454039 6 C s 169 5.442799 7 C s
Vector 167 Occ=0.000000D+00 E= 1.644378D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.265897 1 O s 258 2.250020 10 H px
253 -2.161611 10 H s 252 -1.563268 10 H s
14 0.999686 1 O s 7 0.789591 1 O px
15 0.650158 1 O px 11 0.587327 1 O px
260 -0.361473 10 H pz 6 0.322577 1 O s
Vector 168 Occ=0.000000D+00 E= 1.673559D+00
MO Center= 2.1D+00, -1.0D+00, -3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 18.417130 5 C s 165 13.802006 7 C s
78 -13.139631 4 C s 39 12.382093 2 C s
136 -10.868491 6 C s 199 -5.690626 8 C px
111 -5.041814 5 C s 137 4.974194 6 C px
169 4.883921 7 C s 194 -4.786761 8 C s
Vector 169 Occ=0.000000D+00 E= 1.711225D+00
MO Center= 2.6D+00, -6.1D-02, -8.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -16.287272 7 C s 136 16.162319 6 C s
194 12.169678 8 C s 107 -10.535466 5 C s
78 9.240393 4 C s 39 -8.842735 2 C s
198 -6.857860 8 C s 219 -6.466545 9 S s
113 6.010359 5 C py 43 -5.961316 2 C s
Vector 170 Occ=0.000000D+00 E= 1.717693D+00
MO Center= 2.1D+00, -6.7D-01, -5.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 13.926478 6 C s 165 -13.409346 7 C s
194 11.948657 8 C s 169 7.442667 7 C s
43 -6.808033 2 C s 78 6.188508 4 C s
107 -6.149282 5 C s 39 -5.652995 2 C s
84 -4.493003 4 C py 198 -4.285680 8 C s
Vector 171 Occ=0.000000D+00 E= 1.727287D+00
MO Center= 1.0D+00, -9.1D-01, -2.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.837866 2 C s 198 -20.754017 8 C s
39 -16.628152 2 C s 111 -16.441662 5 C s
112 15.639286 5 C px 194 12.138634 8 C s
44 10.033269 2 C px 82 9.440796 4 C s
142 -8.976769 6 C py 140 8.897770 6 C s
Vector 172 Occ=0.000000D+00 E= 1.737217D+00
MO Center= 2.9D+00, 6.5D-01, -3.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 12.948317 5 C s 136 -12.775738 6 C s
194 -12.088556 8 C s 165 11.501308 7 C s
219 -10.016856 9 S s 78 -9.615049 4 C s
112 8.672183 5 C px 198 -8.521811 8 C s
142 -7.500629 6 C py 169 -7.228041 7 C s
Vector 173 Occ=0.000000D+00 E= 1.745916D+00
MO Center= 1.8D+00, -4.8D-01, -2.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 29.870933 7 C s 111 -14.338328 5 C s
78 -13.396408 4 C s 198 -12.467497 8 C s
82 8.740962 4 C s 84 -8.403703 4 C py
113 7.335523 5 C py 165 -6.908246 7 C s
142 6.666381 6 C py 43 -6.486504 2 C s
Vector 174 Occ=0.000000D+00 E= 1.798173D+00
MO Center= 2.1D+00, -8.8D-01, -2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -2.902700 6 C dyz 57 2.788004 2 C dyz
123 2.496426 5 C dxz 210 -2.489376 8 C dxz
94 2.310719 4 C dxz 181 -2.322217 7 C dxz
183 -1.534177 7 C dyz 212 1.522363 8 C dyz
125 -1.401033 5 C dyz 96 1.373090 4 C dyz
Vector 175 Occ=0.000000D+00 E= 1.865489D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.828033 1 O dyy 29 -0.805610 1 O dzz
28 -0.497795 1 O dyz 26 -0.273406 1 O dxz
25 -0.031480 1 O dxy
Vector 176 Occ=0.000000D+00 E= 1.865490D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.633509 1 O dyz 25 0.276941 1 O dxy
29 -0.249593 1 O dzz 27 0.248140 1 O dyy
26 -0.032366 1 O dxz
Vector 177 Occ=0.000000D+00 E= 1.867887D+00
MO Center= 2.5D+00, -1.2D+00, -3.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 9.798161 6 C s 199 -9.106603 8 C px
198 -8.805791 8 C s 194 8.114140 8 C s
142 -7.879731 6 C py 45 7.070808 2 C py
111 -6.839653 5 C s 170 -5.817515 7 C px
43 5.679961 2 C s 83 5.142364 4 C px
Vector 178 Occ=0.000000D+00 E= 1.893345D+00
MO Center= 2.3D+00, -9.9D-01, -3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.435395 6 C s 140 -5.465676 6 C s
167 -3.740121 7 C py 200 -3.626333 8 C py
39 -3.526437 2 C s 82 3.521713 4 C s
138 -3.412411 6 C py 165 -3.395741 7 C s
170 3.345366 7 C px 199 3.068529 8 C px
Vector 179 Occ=0.000000D+00 E= 1.914909D+00
MO Center= 2.7D+00, 4.6D-01, -3.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -4.555358 6 C s 39 4.273546 2 C s
272 3.552739 12 H s 82 -3.388622 4 C s
60 -2.591339 3 H s 45 2.533604 2 C py
150 -2.531507 6 C dxx 199 -2.290529 8 C px
84 2.277968 4 C py 44 -2.226373 2 C px
Vector 180 Occ=0.000000D+00 E= 1.955518D+00
MO Center= 2.8D+00, 6.2D-01, -3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.868138 2 C s 82 6.572702 4 C s
198 -4.862998 8 C s 111 -4.260818 5 C s
200 -3.888709 8 C py 45 -3.501204 2 C py
60 -3.435639 3 H s 140 -3.235035 6 C s
170 2.912157 7 C px 53 2.893152 2 C dxx
Vector 181 Occ=0.000000D+00 E= 1.986919D+00
MO Center= 3.4D+00, 1.9D+00, -4.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 3.604177 9 S pz 226 2.965429 9 S s
136 -2.267805 6 C s 78 -2.134165 4 C s
107 2.111970 5 C s 292 -2.042460 14 H s
232 -1.872130 9 S pz 113 -1.758318 5 C py
250 1.599730 9 S dzz 238 -1.554896 9 S pz
Vector 182 Occ=0.000000D+00 E= 2.090222D+00
MO Center= 2.4D+00, 5.0D-01, -3.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 7.706282 4 C s 108 7.166924 5 C px
79 5.237231 4 C px 138 -4.278767 6 C py
39 -3.990561 2 C s 107 -3.547834 5 C s
93 3.501073 4 C dxy 122 2.974308 5 C dxy
111 -2.805728 5 C s 40 -2.619043 2 C px
Vector 183 Occ=0.000000D+00 E= 2.119794D+00
MO Center= 2.9D+00, 5.4D-01, -3.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.097026 8 C s 109 -4.068619 5 C py
136 -3.731378 6 C s 107 3.490999 5 C s
142 3.239854 6 C py 140 -2.998563 6 C s
138 -2.761659 6 C py 226 -2.774834 9 S s
153 -2.760610 6 C dyy 121 2.628682 5 C dxx
Vector 184 Occ=0.000000D+00 E= 2.152083D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.940302 1 O dxz 260 -0.838552 10 H pz
13 0.488707 1 O pz 24 0.320602 1 O dxx
29 -0.319976 1 O dzz 258 -0.135007 10 H px
11 0.078650 1 O px 257 0.063626 10 H pz
28 -0.061813 1 O dyz 9 -0.044113 1 O pz
Vector 185 Occ=0.000000D+00 E= 2.152084D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.015017 1 O dxy 259 -0.848996 10 H py
12 0.494790 1 O py 28 -0.323055 1 O dyz
256 0.064417 10 H py 27 -0.059039 1 O dyy
24 0.054101 1 O dxx 8 -0.044665 1 O py
26 -0.039446 1 O dxz 4 -0.025560 1 O py
Vector 186 Occ=0.000000D+00 E= 2.160026D+00
MO Center= 1.4D+00, -1.9D-01, -2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.050853 4 C dxy 78 6.538057 4 C s
122 6.231917 5 C dxy 54 5.128969 2 C dxy
107 -4.144689 5 C s 41 -4.104898 2 C py
262 3.981976 11 H s 198 -3.533904 8 C s
138 3.397331 6 C py 109 3.234656 5 C py
Vector 187 Occ=0.000000D+00 E= 2.185253D+00
MO Center= 1.7D+00, -2.1D-01, -2.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.952111 2 C s 43 4.919854 2 C s
92 -4.165919 4 C dxx 78 -4.125562 4 C s
262 3.887454 11 H s 56 3.753964 2 C dyy
111 -3.309795 5 C s 74 -3.111659 4 C s
226 -2.831938 9 S s 122 2.780097 5 C dxy
Vector 188 Occ=0.000000D+00 E= 2.204726D+00
MO Center= 2.0D+00, -1.2D+00, -2.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.788470 7 C s 93 4.306138 4 C dxy
262 4.108207 11 H s 195 -4.063221 8 C px
136 -3.052687 6 C s 39 -2.819015 2 C s
208 2.810479 8 C dxx 169 2.741273 7 C s
95 -2.649899 4 C dyy 180 2.586639 7 C dxy
Vector 189 Occ=0.000000D+00 E= 2.245605D+00
MO Center= 2.2D+00, -1.2D+00, -3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 6.288884 8 C dxy 180 5.850577 7 C dxy
93 -5.258674 4 C dxy 208 -5.121573 8 C dxx
56 5.041981 2 C dyy 153 -5.011142 6 C dyy
122 -4.419062 5 C dxy 179 4.394811 7 C dxx
161 3.902329 7 C s 262 -3.507947 11 H s
Vector 190 Occ=0.000000D+00 E= 2.359959D+00
MO Center= 3.0D+00, 1.2D+00, -4.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.240226 4 C dyy 74 4.977177 4 C s
78 -4.766914 4 C s 198 4.758576 8 C s
262 -4.572547 11 H s 107 4.077632 5 C s
35 -3.780684 2 C s 124 -3.675208 5 C dyy
53 -3.525056 2 C dxx 39 3.383127 2 C s
Vector 191 Occ=0.000000D+00 E= 2.371550D+00
MO Center= 3.2D+00, 1.7D+00, -4.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.794366 8 C s 95 3.403147 4 C dyy
74 3.358683 4 C s 136 -3.301446 6 C s
107 3.076430 5 C s 262 -2.971479 11 H s
78 -2.856222 4 C s 35 -2.517857 2 C s
39 2.450165 2 C s 121 -2.445978 5 C dxx
Vector 192 Occ=0.000000D+00 E= 2.418881D+00
MO Center= 3.3D+00, 1.9D+00, -4.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.426928 5 C s 262 -2.574379 11 H s
53 -2.499042 2 C dxx 95 2.462580 4 C dyy
74 2.384172 4 C s 219 -2.199915 9 S s
60 2.149525 3 H s 35 -2.002368 2 C s
165 -1.767517 7 C s 93 -1.624902 4 C dxy
Vector 193 Occ=0.000000D+00 E= 2.499367D+00
MO Center= 2.4D+00, 1.7D-01, -3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 9.118020 2 C dxx 60 -8.362772 3 H s
35 5.914643 2 C s 282 5.820152 13 H s
211 -5.656739 8 C dyy 262 5.409835 11 H s
39 -4.967821 2 C s 95 -4.805370 4 C dyy
93 4.068023 4 C dxy 209 -4.007750 8 C dxy
Vector 194 Occ=0.000000D+00 E= 2.521430D+00
MO Center= 3.3D+00, 1.8D+00, -4.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 8.804481 4 C s 39 -5.713644 2 C s
108 4.917453 5 C px 140 -3.950193 6 C s
82 3.704903 4 C s 136 -3.317953 6 C s
53 3.252505 2 C dxx 142 3.158299 6 C py
111 -3.012233 5 C s 60 -2.828039 3 H s
Vector 195 Occ=0.000000D+00 E= 2.530284D+00
MO Center= 3.0D+00, 1.1D+00, -3.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.014363 2 C dxx 60 -4.770589 3 H s
136 -4.698787 6 C s 39 -4.127225 2 C s
282 4.073361 13 H s 211 -3.544355 8 C dyy
107 3.492165 5 C s 150 3.395714 6 C dxx
209 -3.229617 8 C dxy 272 -2.834442 12 H s
Vector 196 Occ=0.000000D+00 E= 2.546584D+00
MO Center= -1.5D+01, -4.6D-01, 1.9D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.124081 10 H s 10 -5.464417 1 O s
11 -3.729823 1 O px 258 -2.694834 10 H px
253 -1.934191 10 H s 14 1.557539 1 O s
24 -1.499970 1 O dxx 15 1.038292 1 O px
251 -0.862976 10 H s 26 0.674604 1 O dxz
Vector 197 Occ=0.000000D+00 E= 2.683280D+00
MO Center= 3.1D+00, 1.3D+00, -3.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.235951 5 C s 169 -4.008019 7 C s
43 -3.418277 2 C s 107 -3.398797 5 C s
109 -3.048524 5 C py 93 2.846449 4 C dxy
83 -2.650143 4 C px 262 2.417034 11 H s
234 -2.269826 9 S py 142 -2.149948 6 C py
Vector 198 Occ=0.000000D+00 E= 2.826718D+00
MO Center= 2.7D+00, 7.6D-01, 1.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.694925 5 C s 198 -3.453425 8 C s
219 -3.230868 9 S s 142 -2.577872 6 C py
113 2.555781 5 C py 292 2.385680 14 H s
84 -2.361789 4 C py 43 -2.276260 2 C s
169 -1.885675 7 C s 83 -1.803408 4 C px
Vector 199 Occ=0.000000D+00 E= 2.857871D+00
MO Center= 2.6D+00, 5.3D-01, 1.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.437907 5 C s 43 -3.643446 2 C s
198 -3.135809 8 C s 169 -3.027652 7 C s
142 -2.827358 6 C py 219 -2.832395 9 S s
292 2.727471 14 H s 83 -2.679522 4 C px
84 -2.625081 4 C py 45 -2.162087 2 C py
Vector 200 Occ=0.000000D+00 E= 2.933418D+00
MO Center= -1.5D+01, -4.7D-01, 1.9D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.089325 1 O s 27 -1.377934 1 O dyy
29 -1.341628 1 O dzz 251 -1.231536 10 H s
11 1.200130 1 O px 253 -1.042547 10 H s
258 0.647275 10 H px 14 -0.507601 1 O s
6 -0.504918 1 O s 26 -0.467526 1 O dxz
Vector 201 Occ=0.000000D+00 E= 2.995484D+00
MO Center= 2.0D+00, -8.9D-01, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.952714 5 C s 169 -1.014698 7 C s
135 0.924885 6 C pz 38 -0.918614 2 C pz
193 -0.860279 8 C pz 43 -0.835846 2 C s
142 -0.810134 6 C py 107 -0.769766 5 C s
83 -0.754281 4 C px 106 0.709488 5 C pz
Vector 202 Occ=0.000000D+00 E= 3.004531D+00
MO Center= 1.4D+00, -6.3D-01, -2.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.228500 4 C pz 193 -1.004156 8 C pz
73 -0.903944 4 C pz 189 0.752743 8 C pz
57 -0.699934 2 C dyz 123 0.509626 5 C dxz
38 0.489432 2 C pz 111 0.450467 5 C s
135 -0.384309 6 C pz 164 -0.363312 7 C pz
Vector 203 Occ=0.000000D+00 E= 3.027658D+00
MO Center= 2.2D+00, -4.3D-01, -2.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.403160 5 C s 43 -1.350785 2 C s
142 -1.166194 6 C py 169 -1.107523 7 C s
198 -1.077624 8 C s 135 -1.021088 6 C pz
107 -0.892849 5 C s 38 -0.877051 2 C pz
83 -0.878249 4 C px 84 -0.848867 4 C py
Vector 204 Occ=0.000000D+00 E= 3.039325D+00
MO Center= 6.5D-01, -9.5D-01, -1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.672126 3 H s 43 3.957623 2 C s
40 2.998418 2 C px 198 2.608902 8 C s
282 2.549024 13 H s 226 -2.461849 9 S s
109 1.935000 5 C py 53 -1.877446 2 C dxx
39 1.634557 2 C s 262 1.572846 11 H s
Vector 205 Occ=0.000000D+00 E= 3.053046D+00
MO Center= 2.5D+00, -9.6D-01, -3.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.657333 5 C s 198 -1.625364 8 C s
43 -1.428738 2 C s 169 -1.277067 7 C s
164 -1.263354 7 C pz 142 -1.183821 6 C py
83 -1.164483 4 C px 84 -1.134174 4 C py
45 -1.015031 2 C py 106 1.013951 5 C pz
Vector 206 Occ=0.000000D+00 E= 3.160778D+00
MO Center= 2.0D+00, -3.7D-01, -3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.739557 11 H s 78 4.262426 4 C s
80 -4.223839 4 C py 272 -3.595732 12 H s
39 -3.099162 2 C s 165 2.589082 7 C s
79 2.525978 4 C px 137 2.347109 6 C px
132 2.250849 6 C s 282 -2.200609 13 H s
Vector 207 Occ=0.000000D+00 E= 3.205860D+00
MO Center= 2.4D+00, -1.2D+00, -3.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.963657 6 C s 137 -3.743352 6 C px
282 -3.561312 13 H s 198 -3.478346 8 C s
272 3.459751 12 H s 82 3.287964 4 C s
194 -3.191129 8 C s 43 3.034439 2 C s
196 -2.959236 8 C py 107 -2.888801 5 C s
Vector 208 Occ=0.000000D+00 E= 3.216861D+00
MO Center= 2.1D+00, -6.5D-01, -3.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.260901 6 C s 107 -3.234426 5 C s
137 -3.137574 6 C px 272 3.139837 12 H s
140 3.092687 6 C s 282 -2.828711 13 H s
196 -2.281569 8 C py 194 -2.175492 8 C s
142 -2.071545 6 C py 132 -2.041294 6 C s
Vector 209 Occ=0.000000D+00 E= 3.257277D+00
MO Center= 1.8D+00, -7.0D-01, -2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.396301 8 C s 111 -1.265659 5 C s
113 -1.156525 5 C py 136 -1.137060 6 C s
142 1.109150 6 C py 226 0.982348 9 S s
140 -0.883402 6 C s 107 0.855272 5 C s
112 -0.817346 5 C px 194 0.815030 8 C s
Vector 210 Occ=0.000000D+00 E= 3.278239D+00
MO Center= 1.9D+00, -6.4D-01, -2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.862585 2 C dyz 117 0.763847 5 C dxz
88 -0.751477 4 C dxz 148 0.732013 6 C dyz
198 -0.657147 8 C s 204 0.620126 8 C dxz
175 -0.544538 7 C dxz 82 0.532968 4 C s
111 0.505006 5 C s 169 -0.495883 7 C s
Vector 211 Occ=0.000000D+00 E= 3.324933D+00
MO Center= 2.2D+00, -1.0D+00, -2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.328100 5 C s 164 1.002834 7 C pz
106 0.806421 5 C pz 55 0.748598 2 C dxz
193 -0.746665 8 C pz 198 -0.745061 8 C s
113 0.737401 5 C py 142 -0.740518 6 C py
160 -0.690779 7 C pz 77 -0.677197 4 C pz
Vector 212 Occ=0.000000D+00 E= 3.352306D+00
MO Center= 2.0D+00, -5.9D-01, -2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 8.861617 4 C s 39 -5.896144 2 C s
194 4.266754 8 C s 40 -3.959250 2 C px
107 -3.726292 5 C s 136 3.534656 6 C s
80 -3.401123 4 C py 226 -2.879339 9 S s
60 -2.484130 3 H s 113 2.301037 5 C py
Vector 213 Occ=0.000000D+00 E= 3.373922D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.638711 1 O s 24 -2.356192 1 O dxx
14 -1.959268 1 O s 29 -1.908832 1 O dzz
27 -1.897374 1 O dyy 253 0.907635 10 H s
251 0.762577 10 H s 252 -0.567963 10 H s
6 -0.474480 1 O s 2 -0.356254 1 O s
Vector 214 Occ=0.000000D+00 E= 3.389822D+00
MO Center= 1.9D+00, -6.0D-01, -2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.349559 4 C s 39 -2.964614 2 C s
165 -2.054045 7 C s 198 1.951671 8 C s
80 -1.838585 4 C py 82 -1.646551 4 C s
136 1.618901 6 C s 111 -1.558090 5 C s
226 -1.510949 9 S s 74 -1.501468 4 C s
Vector 215 Occ=0.000000D+00 E= 3.445391D+00
MO Center= 2.1D+00, -9.2D-01, -2.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.686067 8 C s 198 -4.226965 8 C s
107 -4.191797 5 C s 82 3.677626 4 C s
39 -3.616609 2 C s 136 2.872055 6 C s
78 2.761354 4 C s 79 2.551113 4 C px
153 -2.518873 6 C dyy 190 -2.295981 8 C s
Vector 216 Occ=0.000000D+00 E= 3.464747D+00
MO Center= 2.1D+00, -7.2D-01, -2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.580462 2 C s 272 2.279194 12 H s
107 -1.950892 5 C s 40 1.843909 2 C px
194 -1.838772 8 C s 282 -1.836120 13 H s
78 -1.766615 4 C s 138 -1.683413 6 C py
80 1.648855 4 C py 137 -1.654063 6 C px
Vector 217 Occ=0.000000D+00 E= 3.486908D+00
MO Center= 1.9D+00, -5.7D-01, -2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.311342 2 C s 194 -3.561931 8 C s
136 -3.446155 6 C s 40 3.393745 2 C px
196 -2.836618 8 C py 80 2.813734 4 C py
108 2.666925 5 C px 35 -2.555584 2 C s
262 -2.347151 11 H s 111 -2.289682 5 C s
Vector 218 Occ=0.000000D+00 E= 3.503740D+00
MO Center= 2.0D+00, -3.7D-01, -2.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.117570 5 C s 39 2.876262 2 C s
43 -2.324795 2 C s 169 2.143848 7 C s
137 1.778524 6 C px 151 -1.748155 6 C dxy
180 -1.621197 7 C dxy 272 -1.602043 12 H s
209 -1.572098 8 C dxy 103 -1.548660 5 C s
Vector 219 Occ=0.000000D+00 E= 3.511840D+00
MO Center= 2.1D+00, -9.9D-01, -2.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.071546 5 C s 146 -0.792550 6 C dxz
177 0.786094 7 C dyz 49 -0.764177 2 C dxz
169 0.748287 7 C s 55 0.740218 2 C dxz
210 -0.733724 8 C dxz 111 -0.683962 5 C s
152 0.593279 6 C dxz 90 0.585680 4 C dyz
Vector 220 Occ=0.000000D+00 E= 3.519214D+00
MO Center= 1.7D+00, -4.5D-01, -2.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.873224 5 C s 117 -0.836032 5 C dxz
51 0.822645 2 C dyz 96 0.824462 4 C dyz
206 -0.825750 8 C dyz 57 -0.731304 2 C dyz
39 -0.702898 2 C s 90 -0.639549 4 C dyz
123 0.631464 5 C dxz 94 -0.627003 4 C dxz
Vector 221 Occ=0.000000D+00 E= 3.536552D+00
MO Center= 1.8D+00, -7.6D-01, -2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.138092 5 C s 165 -2.691463 7 C s
169 -2.430972 7 C s 109 -2.136485 5 C py
282 2.108574 13 H s 35 2.040757 2 C s
79 -2.045358 4 C px 43 1.733300 2 C s
80 1.737740 4 C py 195 1.658904 8 C px
Vector 222 Occ=0.000000D+00 E= 3.552818D+00
MO Center= 2.0D+00, -1.1D+00, -2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.384067 5 C s 194 -3.580929 8 C s
111 -3.191642 5 C s 43 2.442310 2 C s
44 2.024047 2 C px 40 1.940116 2 C px
165 -1.850261 7 C s 138 -1.702366 6 C py
112 1.685631 5 C px 199 -1.624477 8 C px
Vector 223 Occ=0.000000D+00 E= 3.560701D+00
MO Center= 1.9D+00, -9.7D-01, -2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.617673 5 C s 194 -3.891224 8 C s
40 2.087937 2 C px 44 2.044968 2 C px
79 -2.021081 4 C px 39 2.007787 2 C s
78 -1.689566 4 C s 112 1.680520 5 C px
84 1.432894 4 C py 199 -1.362737 8 C px
Vector 224 Occ=0.000000D+00 E= 3.585174D+00
MO Center= 1.7D+00, -6.8D-01, -2.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.203481 2 C s 136 -5.556470 6 C s
111 4.898129 5 C s 78 -4.296084 4 C s
107 4.033756 5 C s 80 3.496589 4 C py
109 -2.858425 5 C py 169 -2.823276 7 C s
43 -2.737617 2 C s 262 -2.300540 11 H s
Vector 225 Occ=0.000000D+00 E= 3.593993D+00
MO Center= 2.1D+00, -5.4D-01, -2.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.668421 6 C s 111 -3.116449 5 C s
39 -2.827344 2 C s 78 2.108064 4 C s
43 2.043879 2 C s 109 1.959552 5 C py
80 -1.731093 4 C py 107 -1.667087 5 C s
169 1.585565 7 C s 137 -1.432811 6 C px
Vector 226 Occ=0.000000D+00 E= 3.650992D+00
MO Center= 2.1D+00, -2.1D-01, -2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 6.749702 4 C s 39 -3.763225 2 C s
74 -3.644133 4 C s 107 -2.685054 5 C s
194 2.623514 8 C s 60 -2.539243 3 H s
262 2.395505 11 H s 35 2.249136 2 C s
40 -2.217383 2 C px 136 -2.148517 6 C s
Vector 227 Occ=0.000000D+00 E= 3.688688D+00
MO Center= 1.9D+00, -7.7D-01, -2.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.641817 8 C s 39 -7.072622 2 C s
165 -6.332171 7 C s 78 6.058321 4 C s
40 -4.672365 2 C px 169 4.481032 7 C s
60 -3.422304 3 H s 80 -3.070904 4 C py
35 2.858991 2 C s 107 -2.784586 5 C s
Vector 228 Occ=0.000000D+00 E= 3.713298D+00
MO Center= 1.9D+00, -1.1D+00, -2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.810069 2 C s 78 -4.802406 4 C s
198 -4.226161 8 C s 165 3.467098 7 C s
111 -3.340448 5 C s 40 3.307185 2 C px
107 3.321945 5 C s 195 -2.703701 8 C px
112 2.623505 5 C px 82 2.488381 4 C s
Vector 229 Occ=0.000000D+00 E= 3.750746D+00
MO Center= 1.9D+00, -4.6D-01, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.952237 5 C dxz 117 -0.939971 5 C dxz
51 0.911222 2 C dyz 57 -0.842468 2 C dyz
81 0.786533 4 C pz 177 -0.755193 7 C dyz
96 -0.731154 4 C dyz 90 0.666516 4 C dyz
183 0.598565 7 C dyz 139 -0.509888 6 C pz
Vector 230 Occ=0.000000D+00 E= 3.770421D+00
MO Center= 1.9D+00, -1.1D+00, -2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.066023 2 C dxz 212 -0.992016 8 C dyz
206 0.884237 8 C dyz 49 -0.861400 2 C dxz
197 -0.810225 8 C pz 125 0.779414 5 C dyz
152 -0.776497 6 C dxz 119 -0.734435 5 C dyz
42 0.658405 2 C pz 146 0.658415 6 C dxz
Vector 231 Occ=0.000000D+00 E= 3.782954D+00
MO Center= 1.8D+00, -7.3D-01, -2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.200812 4 C s 96 0.998231 4 C dyz
226 0.907646 9 S s 175 -0.893628 7 C dxz
262 -0.897459 11 H s 90 -0.830231 4 C dyz
111 0.805521 5 C s 43 -0.774602 2 C s
181 0.709100 7 C dxz 212 -0.701894 8 C dyz
Vector 232 Occ=0.000000D+00 E= 3.786857D+00
MO Center= 2.0D+00, -6.2D-01, -2.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 4.766550 7 C s 136 -3.995427 6 C s
39 3.813778 2 C s 194 -3.764084 8 C s
107 3.467221 5 C s 169 -2.999588 7 C s
272 -2.623756 12 H s 132 2.542455 6 C s
262 -2.459212 11 H s 113 -2.417537 5 C py
Vector 233 Occ=0.000000D+00 E= 3.806617D+00
MO Center= 2.1D+00, -1.0D+00, -2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 10.126608 4 C s 39 -7.989989 2 C s
107 -6.779130 5 C s 165 -5.875880 7 C s
136 4.309062 6 C s 194 4.084512 8 C s
40 -3.720502 2 C px 161 3.584755 7 C s
80 -3.503918 4 C py 196 2.906390 8 C py
Vector 234 Occ=0.000000D+00 E= 3.817678D+00
MO Center= 2.4D+00, -9.1D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.052025 6 C dyz 154 -1.050392 6 C dyz
43 0.945192 2 C s 177 0.940288 7 C dyz
125 -0.931690 5 C dyz 60 0.922792 3 H s
119 0.846870 5 C dyz 183 -0.773829 7 C dyz
107 0.769616 5 C s 226 -0.759796 9 S s
Vector 235 Occ=0.000000D+00 E= 3.830174D+00
MO Center= 1.8D+00, -8.4D-01, -2.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.296799 5 C s 169 -4.879223 7 C s
78 -4.586767 4 C s 43 4.347379 2 C s
199 3.988960 8 C px 60 3.296620 3 H s
282 -3.123994 13 H s 35 -3.078498 2 C s
53 -2.861733 2 C dxx 211 2.746708 8 C dyy
Vector 236 Occ=0.000000D+00 E= 3.869330D+00
MO Center= 2.2D+00, -5.6D-01, -2.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.431991 2 C dxz 125 -1.306745 5 C dyz
152 1.281189 6 C dxz 96 1.141550 4 C dyz
78 1.122188 4 C s 219 1.052764 9 S s
165 -1.014231 7 C s 183 1.008547 7 C dyz
94 -0.997343 4 C dxz 81 -0.960251 4 C pz
Vector 237 Occ=0.000000D+00 E= 3.891754D+00
MO Center= 2.4D+00, -6.8D-01, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 16.861103 7 C s 194 -13.062198 8 C s
78 -10.778408 4 C s 107 10.724386 5 C s
136 -10.768857 6 C s 39 9.882137 2 C s
40 5.456477 2 C px 137 4.704193 6 C px
196 -4.181800 8 C py 167 4.065891 7 C py
Vector 238 Occ=0.000000D+00 E= 3.899266D+00
MO Center= 2.4D+00, -1.3D-01, -5.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.374920 7 C s 78 -4.577957 4 C s
107 3.883402 5 C s 43 3.762208 2 C s
82 3.602974 4 C s 169 -3.160480 7 C s
209 -3.153862 8 C dxy 136 -2.678123 6 C s
45 -2.641445 2 C py 195 -2.420098 8 C px
Vector 239 Occ=0.000000D+00 E= 3.929536D+00
MO Center= 2.8D+00, 4.7D-01, 1.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 6.556949 4 C s 165 -6.152630 7 C s
107 -5.616057 5 C s 136 3.774666 6 C s
39 -3.457298 2 C s 194 3.174594 8 C s
219 -3.086468 9 S s 43 3.028703 2 C s
112 2.997778 5 C px 108 2.557686 5 C px
Vector 240 Occ=0.000000D+00 E= 3.944246D+00
MO Center= 2.5D+00, -2.2D-01, -1.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.726669 6 C s 107 -4.969652 5 C s
165 -4.869417 7 C s 194 3.823153 8 C s
198 -3.211932 8 C s 109 3.034301 5 C py
219 -3.011247 9 S s 39 -2.777607 2 C s
78 2.729300 4 C s 43 2.615580 2 C s
Vector 241 Occ=0.000000D+00 E= 3.957955D+00
MO Center= 2.9D+00, 8.0D-01, 2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.953056 6 C s 109 2.523338 5 C py
107 -2.364939 5 C s 138 2.248733 6 C py
219 -2.251254 9 S s 194 2.221774 8 C s
198 -1.962616 8 C s 108 -1.855904 5 C px
165 -1.861895 7 C s 82 1.707202 4 C s
Vector 242 Occ=0.000000D+00 E= 3.976965D+00
MO Center= 2.4D+00, -9.2D-02, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.592826 8 C s 219 3.405903 9 S s
136 2.954333 6 C s 43 2.607084 2 C s
111 -2.573121 5 C s 41 -2.464635 2 C py
108 -2.284932 5 C px 82 -2.166658 4 C s
218 2.097782 9 S s 165 -1.959357 7 C s
Vector 243 Occ=0.000000D+00 E= 4.058276D+00
MO Center= 3.0D+00, 1.2D+00, 3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.611317 7 C s 39 3.139120 2 C s
109 -3.140524 5 C py 78 -2.942801 4 C s
136 -2.938555 6 C s 80 2.784155 4 C py
194 -2.775897 8 C s 107 2.705203 5 C s
140 -2.649335 6 C s 111 -2.574027 5 C s
Vector 244 Occ=0.000000D+00 E= 4.075810D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 1.208830 10 H pz 260 -0.645451 10 H pz
26 -0.310374 1 O dxz 255 0.198685 10 H px
256 0.153367 10 H py 5 -0.151946 1 O pz
9 0.147279 1 O pz 17 0.125550 1 O pz
258 -0.106087 10 H px 259 -0.081890 10 H py
Vector 245 Occ=0.000000D+00 E= 4.075810D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.224530 10 H py 259 -0.653834 10 H py
25 -0.322851 1 O dxy 257 -0.157103 10 H pz
4 -0.153920 1 O py 8 0.149192 1 O py
16 0.127182 1 O py 260 0.083884 10 H pz
19 0.061836 1 O dxy 28 0.050665 1 O dyz
Vector 246 Occ=0.000000D+00 E= 4.079974D+00
MO Center= 2.1D+00, -4.7D-01, -1.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 5.158379 6 C s 45 4.686773 2 C py
199 -4.549084 8 C px 82 -4.180094 4 C s
138 3.493596 6 C py 54 -3.311431 2 C dxy
170 -3.193086 7 C px 142 -2.843486 6 C py
108 -2.710952 5 C px 83 2.645243 4 C px
Vector 247 Occ=0.000000D+00 E= 4.137249D+00
MO Center= 5.1D-01, -7.6D-01, -1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.510338 4 C dxy 165 1.268693 7 C s
136 -1.038004 6 C s 107 0.983786 5 C s
43 0.952288 2 C s 122 0.848937 5 C dxy
65 0.826699 3 H pz 262 0.825934 11 H s
198 -0.771537 8 C s 53 0.762279 2 C dxx
Vector 248 Occ=0.000000D+00 E= 4.146791D+00
MO Center= 1.5D+00, -7.1D-01, -2.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.258553 4 C dxy 165 4.604731 7 C s
53 3.789341 2 C dxx 60 -3.783751 3 H s
262 3.784119 11 H s 209 -3.666619 8 C dxy
56 -3.635472 2 C dyy 107 3.526278 5 C s
136 -3.437595 6 C s 43 3.083320 2 C s
Vector 249 Occ=0.000000D+00 E= 4.178279D+00
MO Center= 1.4D+00, -1.9D-01, -2.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.841918 11 H pz 96 0.785790 4 C dyz
270 -0.777012 11 H pz 90 -0.694778 4 C dyz
287 -0.589668 13 H pz 94 -0.498184 4 C dxz
290 0.487687 13 H pz 277 -0.465974 12 H pz
206 -0.452000 8 C dyz 88 0.428721 4 C dxz
Vector 250 Occ=0.000000D+00 E= 4.200014D+00
MO Center= 3.5D+00, -7.7D-01, -4.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 1.025437 12 H pz 280 -0.898894 12 H pz
152 0.828418 6 C dxz 146 -0.783985 6 C dxz
139 0.462106 6 C pz 212 0.430922 8 C dyz
206 -0.373707 8 C dyz 287 -0.370596 13 H pz
290 0.351576 13 H pz 198 -0.338760 8 C s
Vector 251 Occ=0.000000D+00 E= 4.205048D+00
MO Center= 4.6D-01, -1.3D+00, -1.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.766601 13 H pz 65 -0.747731 3 H pz
68 0.718099 3 H pz 55 0.711031 2 C dxz
290 -0.691574 13 H pz 42 -0.561364 2 C pz
49 -0.557477 2 C dxz 197 0.526578 8 C pz
212 -0.519145 8 C dyz 111 -0.516114 5 C s
Vector 252 Occ=0.000000D+00 E= 4.255296D+00
MO Center= 1.7D+00, -6.8D-01, -2.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.018057 6 C s 194 3.762167 8 C s
39 -3.617956 2 C s 211 -3.140699 8 C dyy
53 3.019266 2 C dxx 60 -2.868738 3 H s
165 -2.879320 7 C s 169 2.677770 7 C s
35 2.635753 2 C s 190 -2.577488 8 C s
Vector 253 Occ=0.000000D+00 E= 4.271639D+00
MO Center= 1.5D+00, -4.5D-01, -2.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.422765 2 C s 53 -3.873518 2 C dxx
136 -3.888760 6 C s 60 3.833152 3 H s
107 2.911633 5 C s 35 -2.739624 2 C s
194 -2.314386 8 C s 78 -1.927830 4 C s
95 1.724715 4 C dyy 165 1.640488 7 C s
Vector 254 Occ=0.000000D+00 E= 4.280335D+00
MO Center= 1.8D+00, -1.0D+00, -2.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 4.592142 4 C s 282 -3.793616 13 H s
111 3.113952 5 C s 194 -3.047608 8 C s
190 2.964981 8 C s 211 2.886212 8 C dyy
107 -2.633732 5 C s 198 2.359830 8 C s
138 -2.230508 6 C py 108 2.216501 5 C px
Vector 255 Occ=0.000000D+00 E= 4.315452D+00
MO Center= 2.1D+00, -4.0D-01, -2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 10.750075 4 C s 39 -8.045746 2 C s
107 -6.266643 5 C s 194 4.653606 8 C s
272 -4.235606 12 H s 74 -4.185716 4 C s
53 4.107953 2 C dxx 60 -3.636483 3 H s
165 -3.578880 7 C s 262 3.567439 11 H s
Vector 256 Occ=0.000000D+00 E= 4.359306D+00
MO Center= 3.1D+00, 1.4D+00, 4.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.008456 5 C s 165 4.996075 7 C s
219 -4.990264 9 S s 78 -4.713417 4 C s
218 -4.303485 9 S s 169 -4.153954 7 C s
39 4.071929 2 C s 194 -3.159556 8 C s
43 -2.883360 2 C s 74 2.861256 4 C s
Vector 257 Occ=0.000000D+00 E= 4.411372D+00
MO Center= 2.6D+00, -9.8D-02, -3.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 8.038728 5 C s 78 -4.954900 4 C s
136 -3.939282 6 C s 74 3.458869 4 C s
198 3.370546 8 C s 79 -3.231075 4 C px
132 2.977692 6 C s 95 2.854056 4 C dyy
124 -2.857003 5 C dyy 103 -2.501956 5 C s
Vector 258 Occ=0.000000D+00 E= 4.425356D+00
MO Center= 1.8D+00, -8.5D-01, -2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.645492 8 C s 39 -4.259059 2 C s
112 -3.612203 5 C px 142 3.234591 6 C py
140 -3.186907 6 C s 107 -2.889543 5 C s
219 2.616547 9 S s 93 -2.354772 4 C dxy
136 2.340664 6 C s 113 -2.325868 5 C py
Vector 259 Occ=0.000000D+00 E= 4.462976D+00
MO Center= -1.5D+01, -4.8D-01, 1.9D+00, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 1.293347 10 H s 255 1.250137 10 H px
252 -0.930537 10 H s 24 0.813176 1 O dxx
11 0.618297 1 O px 14 -0.599290 1 O s
258 -0.575385 10 H px 3 0.501375 1 O px
15 -0.463872 1 O px 26 -0.307000 1 O dxz
Vector 260 Occ=0.000000D+00 E= 4.479292D+00
MO Center= 1.2D+00, -8.6D-03, -1.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.482161 2 C py 80 4.142511 4 C py
39 3.924991 2 C s 108 3.806073 5 C px
195 -3.817394 8 C px 79 3.759137 4 C px
136 -3.561028 6 C s 140 -3.556978 6 C s
138 -3.309679 6 C py 262 -3.283191 11 H s
Vector 261 Occ=0.000000D+00 E= 4.516696D+00
MO Center= 1.7D+00, -9.3D-01, -2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.575442 8 C s 194 -6.859041 8 C s
82 -6.212355 4 C s 39 4.965981 2 C s
169 -4.489648 7 C s 111 4.294395 5 C s
107 -4.094723 5 C s 165 3.588276 7 C s
262 -3.047156 11 H s 41 -2.921686 2 C py
Vector 262 Occ=0.000000D+00 E= 4.530681D+00
MO Center= 1.9D+00, -1.3D+00, -2.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.462797 7 C s 136 3.647888 6 C s
41 -3.417727 2 C py 199 -3.214802 8 C px
111 -2.962415 5 C s 196 -2.951941 8 C py
138 2.822168 6 C py 109 2.601299 5 C py
282 -2.531783 13 H s 195 2.490284 8 C px
Vector 263 Occ=0.000000D+00 E= 4.585613D+00
MO Center= 2.5D+00, -6.1D-01, -3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.421256 4 C dxy 43 -5.412540 2 C s
262 4.776307 11 H s 53 4.269358 2 C dxx
60 -4.214064 3 H s 209 -4.190603 8 C dxy
39 4.075072 2 C s 112 -3.650644 5 C px
122 3.451171 5 C dxy 165 -3.346169 7 C s
Vector 264 Occ=0.000000D+00 E= 4.642654D+00
MO Center= 1.7D+00, -4.8D-01, -2.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.496449 3 H s 53 -6.396928 2 C dxx
107 6.022792 5 C s 35 -4.658858 2 C s
262 -4.636312 11 H s 282 -4.423332 13 H s
74 4.286925 4 C s 43 4.063955 2 C s
122 3.970562 5 C dxy 95 3.842769 4 C dyy
Vector 265 Occ=0.000000D+00 E= 4.876728D+00
MO Center= 1.3D+00, -7.1D-01, -2.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 3.116783 12 H s 39 2.766656 2 C s
113 -2.747125 5 C py 136 -2.591226 6 C s
198 2.445402 8 C s 226 2.277929 9 S s
150 -2.191905 6 C dxx 169 -1.914054 7 C s
78 1.787119 4 C s 84 1.774011 4 C py
Vector 266 Occ=0.000000D+00 E= 4.972768D+00
MO Center= 1.9D+00, -1.1D+00, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.474726 8 C dxy 262 3.211005 11 H s
282 -2.967926 13 H s 93 2.595320 4 C dxy
165 2.307148 7 C s 194 2.184132 8 C s
107 -2.089702 5 C s 103 1.873563 5 C s
124 1.678947 5 C dyy 95 -1.627229 4 C dyy
Vector 267 Occ=0.000000D+00 E= 5.120125D+00
MO Center= 2.1D+00, -7.0D-01, -3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.006017 8 C s 112 -3.142415 5 C px
226 2.984855 9 S s 82 -2.968724 4 C s
113 -2.974336 5 C py 111 2.812501 5 C s
93 -2.595019 4 C dxy 43 -2.496796 2 C s
169 -2.450407 7 C s 122 -2.371334 5 C dxy
Vector 268 Occ=0.000000D+00 E= 5.264088D+00
MO Center= 1.4D+00, -8.9D-01, -2.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.761617 8 C s 111 1.657101 5 C s
199 1.660380 8 C px 200 1.486934 8 C py
134 -1.368035 6 C py 76 -1.355029 4 C py
37 -1.284874 2 C py 169 -1.268456 7 C s
192 -1.243997 8 C py 283 1.234234 13 H s
Vector 269 Occ=0.000000D+00 E= 5.267200D+00
MO Center= 3.0D+00, -6.1D-01, -3.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.651778 2 C s 198 -2.459071 8 C s
141 -2.328389 6 C px 112 1.758953 5 C px
133 1.732448 6 C px 111 -1.510240 5 C s
273 1.473118 12 H s 162 1.434244 7 C px
274 1.424903 12 H s 104 1.351027 5 C px
Vector 270 Occ=0.000000D+00 E= 5.340786D+00
MO Center= 6.4D-01, -8.4D-01, -1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.012644 2 C dxx 95 -3.001249 4 C dyy
262 2.917212 11 H s 93 2.878160 4 C dxy
35 2.854074 2 C s 60 -2.867200 3 H s
211 -2.107449 8 C dyy 44 -1.913810 2 C px
74 -1.907553 4 C s 169 1.782448 7 C s
Vector 271 Occ=0.000000D+00 E= 5.345950D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.487067 1 O pz 5 -1.248080 1 O pz
13 -0.851282 1 O pz 17 0.281678 1 O pz
7 0.240601 1 O px 3 -0.201935 1 O px
257 -0.193123 10 H pz 11 -0.137742 1 O px
260 0.134954 10 H pz 8 0.058367 1 O py
Vector 272 Occ=0.000000D+00 E= 5.345950D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.505775 1 O py 4 -1.263782 1 O py
12 -0.861994 1 O py 16 0.285223 1 O py
256 -0.195553 10 H py 259 0.136652 10 H py
9 -0.064556 1 O pz 5 0.054181 1 O pz
13 0.036955 1 O pz 7 0.033713 1 O px
Vector 273 Occ=0.000000D+00 E= 5.414724D+00
MO Center= 1.8D+00, -7.3D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.665430 2 C dxy 37 2.557328 2 C py
104 2.102717 5 C px 75 2.071524 4 C px
134 -1.967492 6 C py 191 -1.773622 8 C px
82 1.713243 4 C s 140 -1.720409 6 C s
151 1.707352 6 C dxy 45 -1.691910 2 C py
Vector 274 Occ=0.000000D+00 E= 6.216184D+00
MO Center= -1.5D+01, -4.6D-01, 1.9D+00, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -2.005884 10 H s 7 1.972432 1 O px
24 1.300006 1 O dxx 3 -1.213012 1 O px
255 0.900133 10 H px 10 0.794434 1 O s
258 0.761598 10 H px 11 0.571285 1 O px
251 -0.545481 10 H s 26 -0.433067 1 O dxz
Vector 275 Occ=0.000000D+00 E= 7.106923D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.219450 1 O dyz 21 -0.755456 1 O dyy
23 0.731491 1 O dzz 28 -0.560601 1 O dyz
27 0.347295 1 O dyy 29 -0.336278 1 O dzz
20 0.270722 1 O dxz 19 0.151661 1 O dxy
26 -0.124455 1 O dxz 25 -0.069720 1 O dxy
Vector 276 Occ=0.000000D+00 E= 7.106924D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.486781 1 O dyz 28 -0.683497 1 O dyz
21 0.613778 1 O dyy 23 -0.605666 1 O dzz
27 -0.282163 1 O dyy 29 0.278435 1 O dzz
19 0.274781 1 O dxy 20 -0.151065 1 O dxz
25 -0.126320 1 O dxy 26 0.069446 1 O dxz
Vector 277 Occ=0.000000D+00 E= 7.257147D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.847823 1 O dxz 26 -1.057580 1 O dxz
19 0.342109 1 O dxy 18 0.315270 1 O dxx
23 -0.304982 1 O dzz 260 0.263006 10 H pz
25 -0.195802 1 O dxy 24 -0.180442 1 O dxx
29 0.174553 1 O dzz 13 -0.157811 1 O pz
Vector 278 Occ=0.000000D+00 E= 7.257147D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.923665 1 O dxy 25 -1.100987 1 O dxy
20 -0.355719 1 O dxz 22 -0.298602 1 O dyz
259 0.266493 10 H py 26 0.203592 1 O dxz
28 0.170902 1 O dyz 12 -0.159904 1 O py
23 0.057168 1 O dzz 21 -0.056317 1 O dyy
Vector 279 Occ=0.000000D+00 E= 7.752334D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.535080 1 O s 252 -2.085778 10 H s
11 1.428197 1 O px 18 -1.156483 1 O dxx
258 1.047748 10 H px 24 0.749743 1 O dxx
27 -0.616936 1 O dyy 29 -0.582808 1 O dzz
21 0.567807 1 O dyy 20 0.554481 1 O dxz
Vector 280 Occ=0.000000D+00 E= 8.773307D+00
MO Center= 1.9D+00, -4.7D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.481146 4 C s 103 3.335634 5 C s
35 3.238115 2 C s 107 2.813416 5 C s
132 2.668457 6 C s 190 2.479440 8 C s
78 2.394788 4 C s 161 2.273446 7 C s
39 2.054699 2 C s 89 -1.579825 4 C dyy
Vector 281 Occ=0.000000D+00 E= 8.908645D+00
MO Center= 1.9D+00, -7.7D-01, -2.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.894619 5 C s 107 3.721764 5 C s
190 -3.724758 8 C s 35 -3.374247 2 C s
194 -3.313210 8 C s 132 2.628841 6 C s
39 -2.522340 2 C s 120 -1.842620 5 C dzz
115 -1.821052 5 C dxx 118 -1.803264 5 C dyy
Vector 282 Occ=0.000000D+00 E= 8.919046D+00
MO Center= 2.2D+00, -9.9D-01, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.638234 7 C s 74 -3.654892 4 C s
132 3.053473 6 C s 136 2.965088 6 C s
39 -2.430915 2 C s 165 2.235227 7 C s
35 -2.072747 2 C s 78 -1.963350 4 C s
194 1.924559 8 C s 173 -1.870923 7 C dxx
Vector 283 Occ=0.000000D+00 E= 9.131729D+00
MO Center= 1.9D+00, -6.0D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 8.227887 7 C s 78 -6.819680 4 C s
165 -4.296375 7 C s 39 4.057227 2 C s
107 3.454983 5 C s 161 -3.417478 7 C s
74 -3.313757 4 C s 43 -3.257697 2 C s
111 -3.228986 5 C s 82 2.964400 4 C s
Vector 284 Occ=0.000000D+00 E= 9.161353D+00
MO Center= 2.1D+00, -8.2D-01, -3.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -6.805185 5 C s 43 6.747534 2 C s
198 -6.329837 8 C s 136 -5.520806 6 C s
194 5.046869 8 C s 107 4.994979 5 C s
39 -4.424097 2 C s 112 3.722433 5 C px
132 -3.051193 6 C s 140 2.957792 6 C s
Vector 285 Occ=0.000000D+00 E= 9.248961D+00
MO Center= 2.1D+00, -1.1D+00, -2.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.909956 7 C s 194 -6.424846 8 C s
136 -6.055431 6 C s 39 5.784713 2 C s
78 -5.301842 4 C s 107 5.164921 5 C s
198 3.420017 8 C s 161 2.957668 7 C s
169 -2.887635 7 C s 190 -2.457886 8 C s
Vector 286 Occ=0.000000D+00 E= 1.252372D+01
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 5.266623 9 S s 219 4.387780 9 S s
216 -3.193632 9 S s 198 2.738486 8 C s
239 -2.512178 9 S dxx 242 -2.511228 9 S dyy
244 -2.512635 9 S dzz 113 -2.386601 5 C py
112 -2.077971 5 C px 250 -2.032175 9 S dzz
Vector 287 Occ=0.000000D+00 E= 1.756501D+01
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.645232 4 C s 82 -1.251152 4 C s
108 1.248254 5 C px 223 -1.240587 9 S px
220 1.084764 9 S px 43 -1.042675 2 C s
198 0.998190 8 C s 230 0.893199 9 S px
79 0.860624 4 C px 45 0.808481 2 C py
Vector 288 Occ=0.000000D+00 E= 1.760944D+01
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.389373 9 S pz 222 -1.210959 9 S pz
232 -1.027029 9 S pz 235 0.944926 9 S pz
226 0.841312 9 S s 113 -0.507622 5 C py
136 -0.435941 6 C s 238 -0.418563 9 S pz
292 -0.410822 14 H s 112 -0.328297 5 C px
Vector 289 Occ=0.000000D+00 E= 1.773453D+01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.114614 1 O s 10 4.343591 1 O s
21 -3.291395 1 O dyy 23 -3.290855 1 O dzz
18 -3.269780 1 O dxx 27 -2.370506 1 O dyy
29 -2.369665 1 O dzz 24 -2.336824 1 O dxx
2 -1.982977 1 O s 14 -1.085834 1 O s
Vector 290 Occ=0.000000D+00 E= 1.791664D+01
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.737405 4 C s 136 2.732626 6 C s
107 -2.480556 5 C s 198 -2.295848 8 C s
109 2.078336 5 C py 165 -1.885194 7 C s
39 -1.605888 2 C s 137 -1.334672 6 C px
234 1.318342 9 S py 224 1.277627 9 S py
Vector 291 Occ=0.000000D+00 E= 3.454668D+01
MO Center= 2.1D+00, -9.1D-01, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 3.389206 7 C s 78 3.240393 4 C s
169 -2.880235 7 C s 165 2.834583 7 C s
35 2.731593 2 C s 74 2.408310 4 C s
132 2.412104 6 C s 136 2.293447 6 C s
157 -2.282085 7 C s 103 2.121518 5 C s
Vector 292 Occ=0.000000D+00 E= 3.572791D+01
MO Center= 1.9D+00, -1.3D+00, -2.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.536193 8 C s 39 3.711925 2 C s
35 3.527111 2 C s 136 -3.423723 6 C s
169 3.362546 7 C s 190 3.243086 8 C s
132 -3.048676 6 C s 165 -2.876088 7 C s
198 -2.673171 8 C s 31 -2.466609 2 C s
Vector 293 Occ=0.000000D+00 E= 3.586661D+01
MO Center= 2.2D+00, -1.3D+00, -3.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.959695 2 C s 43 -5.852202 2 C s
169 5.696950 7 C s 194 -4.162132 8 C s
165 -4.139461 7 C s 136 4.097900 6 C s
161 -4.034936 7 C s 112 -3.464122 5 C px
140 -3.365844 6 C s 142 3.315528 6 C py
Vector 294 Occ=0.000000D+00 E= 3.591383D+01
MO Center= 1.7D+00, -2.7D-01, -2.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.280485 7 C s 78 -6.527288 4 C s
74 -4.473376 4 C s 194 4.228478 8 C s
136 4.011605 6 C s 70 3.605690 4 C s
82 3.612853 4 C s 198 -3.281136 8 C s
142 2.987170 6 C py 43 -2.923147 2 C s
Vector 295 Occ=0.000000D+00 E= 3.625236D+01
MO Center= 1.8D+00, -7.1D-01, -2.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.183679 5 C s 198 7.744263 8 C s
39 5.917017 2 C s 194 -5.930215 8 C s
107 -5.863961 5 C s 43 -5.771185 2 C s
169 -3.588652 7 C s 165 3.508601 7 C s
82 -3.440952 4 C s 112 -3.349789 5 C px
Vector 296 Occ=0.000000D+00 E= 3.644960D+01
MO Center= 2.4D+00, -2.3D-01, -3.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 7.770516 5 C s 136 -7.142447 6 C s
78 -5.456432 4 C s 165 4.184409 7 C s
103 3.762075 5 C s 194 -3.086406 8 C s
39 3.021483 2 C s 99 -2.965552 5 C s
74 -2.715291 4 C s 43 2.683437 2 C s
Vector 297 Occ=0.000000D+00 E= 6.567072D+01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.404923 1 O s 2 -4.187958 1 O s
10 4.013964 1 O s 1 2.680649 1 O s
21 -2.193525 1 O dyy 23 -2.193192 1 O dzz
18 -2.180197 1 O dxx 27 -1.992305 1 O dyy
29 -1.992011 1 O dzz 24 -1.980546 1 O dxx
Vector 298 Occ=0.000000D+00 E= 1.947934D+02
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.950404 9 S s 216 -1.742349 9 S s
214 -1.553817 9 S s 218 1.200952 9 S s
219 1.024925 9 S s 217 0.837850 9 S s
198 0.655876 8 C s 239 -0.606933 9 S dxx
242 -0.606584 9 S dyy 244 -0.607541 9 S dzz
center of mass
--------------
x = 0.07695969 y = 0.01738455 z = -0.02577343
moments of inertia (a.u.)
------------------
1268.782250924457 -840.122510200646 2179.164657166940
-840.122510200646 17295.920267177789 93.629277866830
2179.164657166940 93.629277866830 17991.257277318833
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -2.000000 -34.000000 -34.000000 66.000000
1 1 0 0 23.954724 12.014804 12.014804 -0.074883
1 0 1 0 2.933823 1.502058 1.502058 -0.070293
1 0 0 1 -2.887165 -1.426367 -1.426367 -0.034431
2 2 0 0 -946.296460 -4941.089721 -4941.089721 8935.882982
2 1 1 0 -13.306445 -226.948236 -226.948236 440.590026
2 1 0 1 117.727767 626.654023 626.654023 -1135.580279
2 0 2 0 -68.514842 -295.174165 -295.174165 521.833487
2 0 1 1 3.501578 23.584313 23.584313 -43.667048
2 0 0 2 -64.153400 -107.734793 -107.734793 151.316186
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 68
Alpha electrons : 34
Beta electrons : 34
Charge : -2
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: 300
number of shells: 128
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 8.0 434
C 0.70 49 16.0 434
H 0.35 45 17.0 434
S 1.00 88 17.0 590
Grid pruning is: on
Number of quadrature shells: 701
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=C6H6O1S1 charge=-2 mult=1
charge = -2.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -29.027077 -0.861290 3.750537 -0.002177 0.000058 0.000376
2 C 1.202537 -1.591536 -0.353635 0.001439 -0.001287 0.000150
3 H -0.845342 -1.717956 -0.212747 0.000151 -0.000503 -0.000085
4 C 2.349105 0.775092 -0.459245 -0.000707 0.000282 -0.000093
5 C 4.975851 0.855448 -0.642329 -0.000213 -0.000119 0.000163
6 C 6.399026 -1.369563 -0.748053 -0.000174 0.000526 -0.000208
7 C 5.331144 -3.815193 -0.640525 -0.000602 0.000383 0.000481
8 C 2.672073 -3.780451 -0.442594 0.000075 0.001569 0.000277
9 S 6.532733 3.927065 -0.845564 -0.000089 -0.000707 -0.000176
10 H -27.223009 -0.914106 3.460716 0.002961 -0.000085 -0.000482
11 H 1.260006 2.502976 -0.398581 0.000449 0.000069 0.000125
12 H 8.437134 -1.149879 -0.918020 -0.000232 -0.000302 -0.000105
13 H 1.641749 -5.565884 -0.366253 -0.000570 0.000356 -0.000405
14 H 6.769050 4.389051 1.643467 -0.000310 -0.000238 -0.000018
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.06 | 70.78 |
----------------------------------------
| WALL | 0.07 | 82.28 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -705.70260957 -1.3D-04 0.00296 0.00075 0.00599 0.01709 1450.2
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O1S1 charge=-2 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 : 14
No. of electrons : 68
Alpha electrons : 34
Beta electrons : 34
Charge : -2
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: 300
number of shells: 128
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 8.0 434
C 0.70 49 16.0 434
H 0.35 45 17.0 434
S 1.00 88 17.0 590
Grid pruning is: on
Number of quadrature shells: 701
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.43473E-06
Largest S eigenvalue : 4.90502E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
1.43D-06 4.91D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O1S1 charge=-2 mult=1
Time after variat. SCF: 1451.0
Time prior to 1st pass: 1451.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251002
Stack Space remaining (MW): 62.26 62257284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -705.7025930151 -1.03D+03 1.91D-04 2.04D-04 1475.4
d= 0,ls=0.0,diis 2 -705.7026101035 -1.71D-05 4.49D-05 5.37D-05 1499.8
d= 0,ls=0.0,diis 3 -705.7026054212 4.68D-06 2.09D-05 1.06D-04 1524.2
d= 0,ls=0.0,diis 4 -705.7026151473 -9.73D-06 7.74D-06 5.34D-07 1548.7
d= 0,ls=0.0,diis 5 -705.7026151891 -4.17D-08 3.88D-06 1.16D-07 1573.1
Total DFT energy = -705.702615189062
One electron energy = -1626.332607318836
Coulomb energy = 664.894366357020
Exchange-Corr. energy = -69.448034203851
Nuclear repulsion energy = 325.183659976605
Numeric. integr. density = 68.000007816015
Total iterative time = 122.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-8.868021D+01
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.654154 9 S s 214 0.410929 9 S s
Vector 2 Occ=2.000000D+00 E=-1.873575D+01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552631 1 O s 2 0.463933 1 O s
Vector 3 Occ=2.000000D+00 E=-1.001686D+01
MO Center= 2.6D+00, 4.5D-01, -3.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.565216 5 C s 99 0.452732 5 C s
107 0.063513 5 C s 111 -0.038417 5 C s
103 0.033586 5 C s
Vector 4 Occ=2.000000D+00 E=-9.988467D+00
MO Center= 1.2D+00, 4.0D-01, -2.4D-01, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.563254 4 C s 70 0.451322 4 C s
78 0.053536 4 C s 30 0.045836 2 C s
169 -0.043283 7 C s 31 0.036813 2 C s
74 0.035415 4 C s
Vector 5 Occ=2.000000D+00 E=-9.984904D+00
MO Center= 6.4D-01, -8.3D-01, -1.9D-01, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.563226 2 C s 31 0.451332 2 C s
39 0.060207 2 C s 69 -0.045956 4 C s
43 -0.039273 2 C s 70 -0.036742 4 C s
35 0.034121 2 C s 198 0.025506 8 C s
Vector 6 Occ=2.000000D+00 E=-9.969871D+00
MO Center= 3.4D+00, -7.3D-01, -4.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565158 6 C s 128 0.452908 6 C s
136 0.063049 6 C s 43 -0.032282 2 C s
132 0.031990 6 C s 140 -0.026196 6 C s
Vector 7 Occ=2.000000D+00 E=-9.966862D+00
MO Center= 1.4D+00, -2.0D+00, -2.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565104 8 C s 186 0.452864 8 C s
194 0.064674 8 C s 198 -0.043377 8 C s
111 -0.034950 5 C s 190 0.032143 8 C s
Vector 8 Occ=2.000000D+00 E=-9.920946D+00
MO Center= 2.8D+00, -2.0D+00, -3.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.565173 7 C s 157 0.453299 7 C s
169 -0.057924 7 C s 165 0.043408 7 C s
161 0.037620 7 C s
Vector 9 Occ=2.000000D+00 E=-7.766292D+00
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.589715 9 S s 216 0.521151 9 S s
215 -0.320506 9 S s 214 -0.119587 9 S s
218 0.027950 9 S s
Vector 10 Occ=2.000000D+00 E=-5.729881D+00
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.513556 9 S pz 224 0.433616 9 S py
222 0.274326 9 S pz 221 0.231700 9 S py
223 0.219561 9 S px 220 0.117320 9 S px
232 0.044230 9 S pz 231 0.038094 9 S py
Vector 11 Occ=2.000000D+00 E=-5.726387D+00
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -0.486180 9 S pz 224 0.459531 9 S py
222 -0.259816 9 S pz 221 0.245655 9 S py
223 0.229045 9 S px 220 0.122444 9 S px
232 -0.041541 9 S pz 231 0.040100 9 S py
Vector 12 Occ=2.000000D+00 E=-5.720477D+00
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.632156 9 S px 220 0.338045 9 S px
224 -0.317450 9 S py 221 -0.169756 9 S py
230 0.052989 9 S px 231 -0.026625 9 S py
Vector 13 Occ=2.000000D+00 E=-6.602581D-01
MO Center= 2.1D+00, -7.9D-02, -2.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.275554 5 C s 74 0.241812 4 C s
35 0.193094 2 C s 132 0.183471 6 C s
218 0.181416 9 S s 190 0.155225 8 C s
107 0.105807 5 C s 99 -0.101221 5 C s
161 0.100330 7 C s 217 -0.100517 9 S s
Vector 14 Occ=2.000000D+00 E=-5.874448D-01
MO Center= 2.4D+00, 5.1D-01, -2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.429563 9 S s 217 -0.232707 9 S s
35 -0.225130 2 C s 219 0.195168 9 S s
190 -0.190632 8 C s 103 0.155166 5 C s
216 -0.143488 9 S s 161 -0.100854 7 C s
194 -0.093827 8 C s 31 0.082227 2 C s
Vector 15 Occ=2.000000D+00 E=-5.623914D-01
MO Center= -1.5D+01, -4.6D-01, 1.9D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.540639 1 O s 10 0.366469 1 O s
2 -0.182346 1 O s 251 0.120112 10 H s
1 -0.118531 1 O s 252 0.088362 10 H s
7 0.079426 1 O px 3 0.051538 1 O px
11 0.037280 1 O px
Vector 16 Occ=2.000000D+00 E=-5.332632D-01
MO Center= 2.3D+00, -6.0D-01, -3.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.304505 6 C s 74 -0.237418 4 C s
161 0.236047 7 C s 35 -0.175967 2 C s
136 0.118987 6 C s 128 -0.112639 6 C s
78 -0.100701 4 C s 218 -0.092905 9 S s
70 0.087674 4 C s 157 -0.085701 7 C s
Vector 17 Occ=2.000000D+00 E=-5.092712D-01
MO Center= 2.2D+00, 5.4D-02, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.359595 9 S s 190 0.261368 8 C s
217 -0.191254 9 S s 74 -0.188832 4 C s
103 -0.184354 5 C s 219 0.174010 9 S s
35 0.119010 2 C s 216 -0.117457 9 S s
132 -0.116392 6 C s 194 0.102217 8 C s
Vector 18 Occ=2.000000D+00 E=-3.976852D-01
MO Center= 1.9D+00, -6.9D-01, -2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.238720 2 C s 132 0.201229 6 C s
190 -0.154744 8 C s 161 -0.153067 7 C s
104 0.125872 5 C px 74 -0.122841 4 C s
39 0.119251 2 C s 60 0.117215 3 H s
75 -0.095700 4 C px 136 0.092353 6 C s
Vector 19 Occ=2.000000D+00 E=-3.767748D-01
MO Center= 2.2D+00, -4.1D-01, -2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.249807 5 C s 161 -0.240189 7 C s
190 0.158082 8 C s 134 0.147484 6 C py
74 -0.136923 4 C s 107 0.137125 5 C s
37 -0.127451 2 C py 218 -0.123322 9 S s
75 0.113456 4 C px 191 -0.105299 8 C px
Vector 20 Occ=2.000000D+00 E=-3.142744D-01
MO Center= 1.7D+00, -1.5D-01, -2.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.171322 11 H s 76 0.169355 4 C py
36 -0.122542 2 C px 72 0.122476 4 C py
282 0.117342 13 H s 261 0.114685 11 H s
192 -0.112494 8 C py 272 0.109387 12 H s
133 0.099563 6 C px 105 0.093680 5 C py
Vector 21 Occ=2.000000D+00 E=-2.591311D-01
MO Center= 2.7D+00, 5.5D-01, -1.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 0.236070 9 S pz 292 0.178983 14 H s
234 0.142384 9 S py 232 0.136685 9 S pz
161 -0.126582 7 C s 218 -0.115254 9 S s
291 0.115604 14 H s 136 0.111753 6 C s
78 0.111083 4 C s 219 -0.109061 9 S s
Vector 22 Occ=2.000000D+00 E=-2.446208D-01
MO Center= 2.0D+00, -6.1D-01, -2.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.171528 2 C py 75 -0.168945 4 C px
134 0.169503 6 C py 104 0.165864 5 C px
162 -0.124876 7 C px 33 0.121968 2 C py
71 -0.117314 4 C px 100 0.117630 5 C px
130 0.117891 6 C py 191 0.116644 8 C px
Vector 23 Occ=2.000000D+00 E=-2.358723D-01
MO Center= 2.0D+00, -3.4D-01, -2.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.208391 2 C px 235 -0.160909 9 S pz
60 -0.156524 3 H s 133 0.153050 6 C px
32 0.146188 2 C px 59 -0.124748 3 H s
103 -0.123824 5 C s 272 0.118633 12 H s
40 0.117601 2 C px 218 0.109354 9 S s
Vector 24 Occ=2.000000D+00 E=-1.958056D-01
MO Center= 2.2D+00, 9.7D-02, -3.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 0.202952 9 S py 192 -0.167088 8 C py
235 -0.163829 9 S pz 219 0.148574 9 S s
218 0.131352 9 S s 282 0.129032 13 H s
104 -0.124464 5 C px 188 -0.117304 8 C py
231 0.108550 9 S py 105 -0.104204 5 C py
Vector 25 Occ=2.000000D+00 E=-1.901452D-01
MO Center= 2.1D+00, 8.1D-02, -3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.164688 4 C py 133 -0.155912 6 C px
37 -0.137593 2 C py 105 -0.132402 5 C py
234 0.129746 9 S py 262 0.122378 11 H s
261 0.119077 11 H s 272 -0.119383 12 H s
72 0.114912 4 C py 129 -0.110596 6 C px
Vector 26 Occ=2.000000D+00 E=-1.612272D-01
MO Center= 2.1D+00, -1.0D-01, -3.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.165732 4 C pz 38 0.161380 2 C pz
235 -0.153684 9 S pz 219 0.142146 9 S s
106 0.136389 5 C pz 193 0.130692 8 C pz
292 -0.122315 14 H s 218 0.117614 9 S s
81 0.116880 4 C pz 135 0.116662 6 C pz
Vector 27 Occ=2.000000D+00 E=-1.299756D-01
MO Center= 2.4D+00, -8.5D-01, -3.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.183086 8 C s 191 0.168820 8 C px
234 0.167467 9 S py 162 -0.157701 7 C px
140 -0.151701 6 C s 142 0.143268 6 C py
133 0.136786 6 C px 111 -0.119730 5 C s
134 0.118891 6 C py 187 0.117801 8 C px
Vector 28 Occ=2.000000D+00 E=-8.398251D-02
MO Center= 3.4D+00, 2.0D+00, -4.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.499249 9 S px 140 0.439768 6 C s
142 -0.388577 6 C py 236 0.345363 9 S px
82 -0.341372 4 C s 45 0.306015 2 C py
199 -0.294487 8 C px 169 -0.277715 7 C s
170 -0.260583 7 C px 230 0.250473 9 S px
Vector 29 Occ=2.000000D+00 E=-6.268690D-02
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.327837 1 O px 10 -0.271261 1 O s
252 0.249812 10 H s 3 0.232333 1 O px
253 0.220428 10 H s 11 0.217525 1 O px
14 -0.212137 1 O s 6 -0.205554 1 O s
251 0.167923 10 H s 2 0.066945 1 O s
Vector 30 Occ=2.000000D+00 E=-5.919891D-02
MO Center= 2.0D+00, -5.5D-01, -2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 -0.211979 5 C pz 38 0.208324 2 C pz
110 -0.192885 5 C pz 135 -0.185322 6 C pz
42 0.184147 2 C pz 193 0.178632 8 C pz
139 -0.148254 6 C pz 197 0.144742 8 C pz
102 -0.139480 5 C pz 34 0.137935 2 C pz
Vector 31 Occ=2.000000D+00 E=-4.246006D-02
MO Center= 2.1D+00, -9.2D-01, -2.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.217477 4 C pz 164 -0.205937 7 C pz
81 0.200973 4 C pz 168 -0.161546 7 C pz
193 -0.160303 8 C pz 135 -0.156953 6 C pz
197 -0.145890 8 C pz 73 0.144595 4 C pz
139 -0.144395 6 C pz 160 -0.136839 7 C pz
Vector 32 Occ=2.000000D+00 E= 3.353120D-02
MO Center= 2.9D+00, -2.1D+00, -3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.548367 9 S s 43 -0.490247 2 C s
82 -0.373873 4 C s 112 -0.288217 5 C px
165 -0.275129 7 C s 199 -0.255134 8 C px
163 0.251373 7 C py 113 -0.247363 5 C py
161 -0.233144 7 C s 167 0.226217 7 C py
Vector 33 Occ=2.000000D+00 E= 7.562081D-02
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.396067 1 O pz 13 0.339609 1 O pz
5 0.272727 1 O pz 17 0.241735 1 O pz
8 0.066870 1 O py 7 0.064259 1 O px
12 0.057338 1 O py 11 0.055088 1 O px
4 0.046046 1 O py 3 0.044248 1 O px
Vector 34 Occ=2.000000D+00 E= 7.562126D-02
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.401080 1 O py 12 0.343906 1 O py
4 0.276179 1 O py 16 0.244787 1 O py
9 -0.067855 1 O pz 13 -0.058183 1 O pz
5 -0.046724 1 O pz 17 -0.041416 1 O pz
259 0.037289 10 H py
Vector 35 Occ=0.000000D+00 E= 1.233110D-01
MO Center= 3.4D+00, 2.8D+00, 9.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 7.485593 9 S s 111 5.486923 5 C s
169 -4.370566 7 C s 43 -3.852110 2 C s
113 -3.318996 5 C py 83 -3.105765 4 C px
112 -3.085674 5 C px 294 -2.801445 14 H s
198 2.615677 8 C s 264 -1.970379 11 H s
Vector 36 Occ=0.000000D+00 E= 1.384772D-01
MO Center= -6.1D-01, -2.1D-01, -4.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.788386 8 C s 62 -4.353478 3 H s
44 -3.555774 2 C px 113 -2.749901 5 C py
43 2.596524 2 C s 112 -2.601705 5 C px
142 2.448962 6 C py 264 -2.235496 11 H s
170 2.208685 7 C px 140 -1.967205 6 C s
Vector 37 Occ=0.000000D+00 E= 1.531852D-01
MO Center= 1.7D+00, -3.5D-02, -2.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 12.915443 7 C s 264 6.120684 11 H s
43 -6.080590 2 C s 84 -5.710379 4 C py
142 4.324398 6 C py 111 -4.137840 5 C s
284 -3.829507 13 H s 141 3.787572 6 C px
274 -3.706520 12 H s 112 -3.275675 5 C px
Vector 38 Occ=0.000000D+00 E= 1.561860D-01
MO Center= 3.2D+00, 1.4D+00, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.245813 9 S s 43 -3.140077 2 C s
228 -2.780314 9 S py 112 -2.656492 5 C px
113 -2.557500 5 C py 284 -2.428803 13 H s
84 -2.404498 4 C py 169 1.982694 7 C s
274 -1.705103 12 H s 200 -1.688361 8 C py
Vector 39 Occ=0.000000D+00 E= 1.593823D-01
MO Center= 4.2D+00, -4.0D-01, -7.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.905829 2 C s 111 -8.424708 5 C s
274 7.326588 12 H s 141 -7.081166 6 C px
198 -6.173100 8 C s 112 5.279044 5 C px
200 -4.393093 8 C py 284 -4.126723 13 H s
142 -3.783508 6 C py 199 -3.429967 8 C px
Vector 40 Occ=0.000000D+00 E= 1.726603D-01
MO Center= 3.2D-01, -9.6D-01, -1.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.699946 2 C s 62 8.264371 3 H s
44 8.149911 2 C px 112 7.902986 5 C px
198 -7.434207 8 C s 111 -7.283491 5 C s
284 -6.930073 13 H s 199 -6.706614 8 C px
140 6.175630 6 C s 142 -5.137012 6 C py
Vector 41 Occ=0.000000D+00 E= 1.802774D-01
MO Center= 2.0D+00, -4.0D-01, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
264 -2.469435 11 H s 62 2.372633 3 H s
44 2.085564 2 C px 111 -1.814864 5 C s
198 -1.679122 8 C s 84 1.604388 4 C py
294 1.608844 14 H s 140 1.535790 6 C s
284 -1.477849 13 H s 43 1.408266 2 C s
Vector 42 Occ=0.000000D+00 E= 1.852294D-01
MO Center= 2.6D+00, 1.1D+00, -8.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.141794 9 S s 113 -3.431460 5 C py
264 -3.382360 11 H s 274 -2.964313 12 H s
198 -2.679635 8 C s 62 2.579534 3 H s
82 2.274313 4 C s 43 -2.181136 2 C s
83 -2.088502 4 C px 141 2.000070 6 C px
Vector 43 Occ=0.000000D+00 E= 1.880385D-01
MO Center= 2.8D+00, 5.6D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.541181 9 S s 43 -2.393844 2 C s
112 -2.048853 5 C px 113 -2.016479 5 C py
294 -1.621463 14 H s 111 1.103591 5 C s
198 0.936591 8 C s 142 0.862494 6 C py
85 0.735467 4 C pz 141 0.601228 6 C px
Vector 44 Occ=0.000000D+00 E= 1.995093D-01
MO Center= -1.4D+01, -5.0D-01, 1.7D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 1.727772 10 H s 14 -1.147339 1 O s
10 0.537569 1 O s 15 -0.234982 1 O px
6 -0.181274 1 O s 258 0.077069 10 H px
27 -0.075276 1 O dyy 29 -0.075043 1 O dzz
24 -0.065472 1 O dxx 7 -0.060410 1 O px
Vector 45 Occ=0.000000D+00 E= 2.098025D-01
MO Center= 3.6D+00, 1.9D+00, -4.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 10.966159 4 C s 198 -7.176299 8 C s
45 -6.198956 2 C py 140 -5.870481 6 C s
43 5.553733 2 C s 200 -5.280526 8 C py
44 4.348064 2 C px 274 4.278575 12 H s
170 4.227072 7 C px 264 -4.082491 11 H s
Vector 46 Occ=0.000000D+00 E= 2.212979D-01
MO Center= 2.4D+00, 5.5D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 19.838200 9 S s 112 -11.979947 5 C px
113 -11.642155 5 C py 43 -8.795704 2 C s
142 8.503863 6 C py 140 -7.323116 6 C s
169 6.686546 7 C s 111 -5.809439 5 C s
198 5.749169 8 C s 141 4.731487 6 C px
Vector 47 Occ=0.000000D+00 E= 2.268894D-01
MO Center= 1.1D+00, -7.3D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 15.331999 7 C s 198 -13.217558 8 C s
111 -11.672777 5 C s 82 9.916207 4 C s
113 4.857865 5 C py 171 3.429338 7 C py
226 -3.424153 9 S s 84 -3.131182 4 C py
200 -3.125178 8 C py 142 2.721184 6 C py
Vector 48 Occ=0.000000D+00 E= 2.304567D-01
MO Center= 2.3D+00, -1.2D+00, -6.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 28.471816 7 C s 198 -25.982491 8 C s
111 -19.722248 5 C s 82 17.953169 4 C s
84 -8.847079 4 C py 113 7.808427 5 C py
171 6.629579 7 C py 200 -6.214078 8 C py
142 4.723895 6 C py 45 -4.645745 2 C py
Vector 49 Occ=0.000000D+00 E= 2.404409D-01
MO Center= 3.5D+00, 2.2D+00, 4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 18.364279 9 S s 43 -10.899437 2 C s
111 9.882472 5 C s 169 -8.322455 7 C s
113 -7.935100 5 C py 112 -7.177275 5 C px
83 -5.757671 4 C px 294 -5.369385 14 H s
228 -3.641768 9 S py 82 -3.549281 4 C s
Vector 50 Occ=0.000000D+00 E= 2.469005D-01
MO Center= 2.7D+00, -9.9D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.430765 2 C s 226 -1.964161 9 S s
112 1.892080 5 C px 198 -1.505267 8 C s
85 -1.428127 4 C pz 113 1.230186 5 C py
82 1.171710 4 C s 140 1.170532 6 C s
44 0.845482 2 C px 228 0.750527 9 S py
Vector 51 Occ=0.000000D+00 E= 2.514961D-01
MO Center= 6.0D-01, -1.2D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.528834 8 C s 43 7.652695 2 C s
84 4.841297 4 C py 264 -4.486519 11 H s
62 -4.352697 3 H s 199 4.309038 8 C px
44 -4.215473 2 C px 142 4.194064 6 C py
170 3.928283 7 C px 113 -3.867173 5 C py
Vector 52 Occ=0.000000D+00 E= 2.561028D-01
MO Center= 2.9D+00, 1.7D+00, -5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 23.493527 9 S s 113 -18.713789 5 C py
169 -16.930526 7 C s 198 14.222556 8 C s
82 -10.531154 4 C s 112 -8.567904 5 C px
84 8.379506 4 C py 228 -7.495852 9 S py
264 -6.801035 11 H s 227 -3.769605 9 S px
Vector 53 Occ=0.000000D+00 E= 2.617920D-01
MO Center= 6.3D-01, -7.0D-01, -9.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.981106 2 C s 111 -12.072254 5 C s
198 -11.335248 8 C s 140 10.993759 6 C s
44 10.637058 2 C px 112 9.668464 5 C px
62 9.050590 3 H s 142 -7.998668 6 C py
83 7.079396 4 C px 45 6.921714 2 C py
Vector 54 Occ=0.000000D+00 E= 2.679143D-01
MO Center= 2.1D+00, -2.8D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -7.191492 5 C s 43 6.690672 2 C s
198 -4.601589 8 C s 140 3.269481 6 C s
83 3.202602 4 C px 112 3.178444 5 C px
44 3.100089 2 C px 199 -2.609935 8 C px
142 -2.472086 6 C py 45 2.418244 2 C py
Vector 55 Occ=0.000000D+00 E= 2.736219D-01
MO Center= 1.2D+00, -1.7D+00, -2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -19.963640 5 C s 43 18.675384 2 C s
83 10.961545 4 C px 200 -9.440466 8 C py
284 -9.399318 13 H s 198 -9.341015 8 C s
199 -8.359138 8 C px 141 -6.865465 6 C px
112 6.421477 5 C px 264 5.672493 11 H s
Vector 56 Occ=0.000000D+00 E= 2.788380D-01
MO Center= 2.6D+00, 1.6D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.927229 2 C s 169 -23.721033 7 C s
198 -19.429493 8 C s 112 16.627981 5 C px
82 13.365723 4 C s 141 -13.166024 6 C px
84 11.539428 4 C py 142 -11.422666 6 C py
44 9.992275 2 C px 226 -9.837356 9 S s
Vector 57 Occ=0.000000D+00 E= 2.883573D-01
MO Center= 3.0D+00, -1.9D+00, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.902921 2 C s 111 -25.921087 5 C s
112 15.731735 5 C px 45 14.610609 2 C py
198 -13.378312 8 C s 83 12.692376 4 C px
141 -11.534777 6 C px 140 11.234588 6 C s
199 -10.394270 8 C px 142 -9.407522 6 C py
Vector 58 Occ=0.000000D+00 E= 2.917962D-01
MO Center= 1.7D+00, -1.2D+00, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.534665 5 C s 169 -3.506700 7 C s
45 -3.319092 2 C py 46 3.256088 2 C pz
83 -3.237301 4 C px 198 -3.059064 8 C s
82 2.871080 4 C s 85 -2.155349 4 C pz
201 -1.775944 8 C pz 43 -1.710846 2 C s
Vector 59 Occ=0.000000D+00 E= 2.988572D-01
MO Center= 2.0D+00, -1.9D+00, -5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.780047 8 C px 44 -5.077862 2 C px
140 -4.983978 6 C s 172 -4.822607 7 C pz
112 -4.589575 5 C px 201 4.357084 8 C pz
142 4.032130 6 C py 62 -3.745229 3 H s
284 3.528923 13 H s 198 3.308700 8 C s
Vector 60 Occ=0.000000D+00 E= 3.010970D-01
MO Center= 1.3D+00, -1.1D+00, -2.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.369119 2 C px 140 9.269901 6 C s
199 -8.748755 8 C px 62 7.883423 3 H s
112 7.000652 5 C px 284 -6.169572 13 H s
142 -5.950802 6 C py 264 -5.818251 11 H s
84 5.711505 4 C py 198 -5.191908 8 C s
Vector 61 Occ=0.000000D+00 E= 3.057925D-01
MO Center= 1.8D+00, -1.0D+00, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.478160 8 C px 44 -6.531171 2 C px
45 -6.155186 2 C py 169 -5.814379 7 C s
62 -5.673380 3 H s 284 5.496601 13 H s
111 4.927952 5 C s 141 -3.880494 6 C px
200 3.810428 8 C py 78 3.564162 4 C s
Vector 62 Occ=0.000000D+00 E= 3.095805D-01
MO Center= 2.7D+00, 3.2D-01, -6.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.233623 5 C s 114 -7.890230 5 C pz
43 -7.333441 2 C s 85 5.280476 4 C pz
143 5.006327 6 C pz 84 -4.218065 4 C py
198 -3.769165 8 C s 83 -3.420567 4 C px
226 2.943859 9 S s 142 -2.655724 6 C py
Vector 63 Occ=0.000000D+00 E= 3.224469D-01
MO Center= 1.8D+00, -7.1D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 33.661406 8 C s 82 -21.706879 4 C s
226 12.297395 9 S s 43 -11.597357 2 C s
140 -8.881873 6 C s 112 -6.762088 5 C px
170 6.105340 7 C px 83 -5.699112 4 C px
45 5.585815 2 C py 200 5.500698 8 C py
Vector 64 Occ=0.000000D+00 E= 3.307699D-01
MO Center= 2.0D+00, -1.6D+00, -2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 42.029544 8 C s 82 -25.526091 4 C s
111 -24.918246 5 C s 45 19.163285 2 C py
140 -14.861130 6 C s 170 13.766458 7 C px
83 13.059051 4 C px 142 12.390683 6 C py
169 10.269321 7 C s 171 9.917410 7 C py
Vector 65 Occ=0.000000D+00 E= 3.340795D-01
MO Center= 2.3D+00, -1.1D+00, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -29.110532 7 C s 43 26.745803 2 C s
199 17.146706 8 C px 83 7.221275 4 C px
142 -6.327182 6 C py 198 5.863666 8 C s
45 -5.612202 2 C py 226 -5.236578 9 S s
141 4.517993 6 C px 200 -4.461019 8 C py
Vector 66 Occ=0.000000D+00 E= 3.583682D-01
MO Center= 2.4D+00, -1.1D+00, -3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 74.850909 2 C s 169 -65.473565 7 C s
112 29.072130 5 C px 199 16.466145 8 C px
142 -15.672539 6 C py 84 14.216128 4 C py
83 11.972946 4 C px 200 -11.761728 8 C py
44 11.139422 2 C px 170 10.289046 7 C px
Vector 67 Occ=0.000000D+00 E= 3.691388D-01
MO Center= 2.3D+00, -7.3D-01, -2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 52.885505 5 C s 43 -35.886510 2 C s
198 30.076502 8 C s 169 -24.653967 7 C s
82 -20.903372 4 C s 83 -13.062879 4 C px
112 -11.009438 5 C px 200 9.609740 8 C py
44 -6.243424 2 C px 84 -6.248789 4 C py
Vector 68 Occ=0.000000D+00 E= 3.751361D-01
MO Center= 2.4D+00, 9.6D-02, -4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 72.153492 8 C s 82 -54.211755 4 C s
45 39.360997 2 C py 226 -26.846192 9 S s
83 22.187742 4 C px 84 22.179427 4 C py
200 20.138767 8 C py 169 18.743395 7 C s
111 -15.935015 5 C s 199 -15.985649 8 C px
Vector 69 Occ=0.000000D+00 E= 3.805015D-01
MO Center= 2.5D+00, -4.8D-01, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 70.578952 5 C s 169 -48.109525 7 C s
43 -41.704556 2 C s 83 -25.431574 4 C px
198 23.290864 8 C s 45 -20.447167 2 C py
112 -18.514249 5 C px 226 16.390774 9 S s
199 15.922496 8 C px 84 -13.443879 4 C py
Vector 70 Occ=0.000000D+00 E= 3.874829D-01
MO Center= 2.5D+00, -1.6D+00, -3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 78.395287 6 C s 82 -61.020414 4 C s
199 -59.863061 8 C px 45 55.264050 2 C py
142 -53.993191 6 C py 170 -50.261794 7 C px
171 -37.789505 7 C py 200 30.305281 8 C py
83 24.212661 4 C px 84 20.124996 4 C py
Vector 71 Occ=0.000000D+00 E= 3.958723D-01
MO Center= -1.6D+01, -4.3D-01, 2.1D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.407329 1 O px 10 0.926978 1 O s
253 -0.798071 10 H s 11 -0.688104 1 O px
14 -0.567803 1 O s 252 0.297549 10 H s
254 0.289856 10 H s 17 -0.220924 1 O pz
24 -0.218672 1 O dxx 258 -0.192666 10 H px
Vector 72 Occ=0.000000D+00 E= 4.004193D-01
MO Center= 2.5D+00, 3.2D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 50.930947 8 C s 226 41.140599 9 S s
113 -40.014920 5 C py 82 -33.303668 4 C s
112 -25.884093 5 C px 169 -25.079641 7 C s
84 14.776912 4 C py 142 10.298742 6 C py
170 10.322836 7 C px 43 -10.242790 2 C s
Vector 73 Occ=0.000000D+00 E= 4.092814D-01
MO Center= -1.4D+01, -4.9D-01, 1.8D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 4.330403 10 H s 14 -1.740609 1 O s
15 -1.187387 1 O px 254 -1.178713 10 H s
10 -1.143138 1 O s 111 0.556172 5 C s
11 -0.423896 1 O px 169 -0.330131 7 C s
45 -0.290400 2 C py 83 -0.250106 4 C px
Vector 74 Occ=0.000000D+00 E= 4.097453D-01
MO Center= 1.2D+00, -4.2D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 30.040000 5 C s 169 -18.251989 7 C s
45 -15.371073 2 C py 83 -13.459707 4 C px
199 12.510188 8 C px 82 9.668933 4 C s
198 6.920954 8 C s 44 -6.627321 2 C px
43 -5.584075 2 C s 112 -5.351065 5 C px
Vector 75 Occ=0.000000D+00 E= 4.148121D-01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.210864 1 O pz 13 -0.621687 1 O pz
16 0.269142 1 O py 15 0.197592 1 O px
5 -0.157262 1 O pz 9 -0.143635 1 O pz
12 -0.138180 1 O py 11 -0.100761 1 O px
4 -0.034955 1 O py 8 -0.031925 1 O py
Vector 76 Occ=0.000000D+00 E= 4.148140D-01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.226356 1 O py 12 -0.629523 1 O py
17 -0.271432 1 O pz 4 -0.159256 1 O py
8 -0.145445 1 O py 13 0.139393 1 O pz
5 0.035258 1 O pz 9 0.032206 1 O pz
Vector 77 Occ=0.000000D+00 E= 4.328043D-01
MO Center= 2.3D+00, 1.3D+00, -3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 23.230199 7 C s 43 -12.199976 2 C s
84 -11.323149 4 C py 142 11.339187 6 C py
140 -8.571541 6 C s 113 6.662618 5 C py
44 -6.422999 2 C px 264 6.431061 11 H s
112 -5.818610 5 C px 78 -5.600735 4 C s
Vector 78 Occ=0.000000D+00 E= 4.497934D-01
MO Center= 2.8D+00, -7.6D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.179236 2 C s 169 -15.957782 7 C s
141 -13.829154 6 C px 199 12.412118 8 C px
274 9.020870 12 H s 140 -8.845699 6 C s
111 -8.432262 5 C s 170 8.352607 7 C px
44 -8.124497 2 C px 112 7.056455 5 C px
Vector 79 Occ=0.000000D+00 E= 4.535179D-01
MO Center= -1.5D+01, -4.7D-01, 1.9D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.039488 1 O s 253 -4.302095 10 H s
15 2.683086 1 O px 10 -2.466534 1 O s
254 -1.077234 10 H s 252 0.570152 10 H s
11 -0.455959 1 O px 17 -0.421515 1 O pz
27 0.278259 1 O dyy 29 0.275927 1 O dzz
Vector 80 Occ=0.000000D+00 E= 4.543055D-01
MO Center= 2.0D+00, -4.2D-01, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 33.590213 5 C s 169 -24.539107 7 C s
43 -16.929872 2 C s 83 -15.615929 4 C px
45 -15.001673 2 C py 199 14.112529 8 C px
200 9.923001 8 C py 112 -8.202808 5 C px
284 8.036542 13 H s 141 6.532733 6 C px
Vector 81 Occ=0.000000D+00 E= 4.600241D-01
MO Center= 2.6D+00, 1.1D+00, -6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 23.362732 7 C s 111 -13.874220 5 C s
226 -8.404708 9 S s 113 8.207593 5 C py
84 -8.019826 4 C py 83 7.421632 4 C px
142 7.375149 6 C py 200 -7.016051 8 C py
171 6.533736 7 C py 264 6.500707 11 H s
Vector 82 Occ=0.000000D+00 E= 4.696889D-01
MO Center= 1.5D+00, 1.4D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.770552 2 C s 112 26.430548 5 C px
140 22.546603 6 C s 169 -22.324057 7 C s
142 -20.867654 6 C py 44 20.270312 2 C px
198 -19.598343 8 C s 84 18.022576 4 C py
111 -15.080006 5 C s 199 -14.776954 8 C px
Vector 83 Occ=0.000000D+00 E= 4.870307D-01
MO Center= 2.7D+00, 7.3D-01, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.380918 8 C s 111 -22.851740 5 C s
82 -14.739139 4 C s 45 14.628420 2 C py
142 14.377017 6 C py 169 14.108639 7 C s
84 10.661646 4 C py 83 10.406023 4 C px
43 9.191149 2 C s 170 7.691214 7 C px
Vector 84 Occ=0.000000D+00 E= 5.166504D-01
MO Center= 1.9D+00, -2.0D-01, -2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 10.034569 4 C s 43 9.664624 2 C s
141 -8.917640 6 C px 198 -7.477093 8 C s
45 -6.670467 2 C py 200 -6.676695 8 C py
169 -6.549211 7 C s 170 5.420639 7 C px
83 -5.339144 4 C px 112 5.099566 5 C px
Vector 85 Occ=0.000000D+00 E= 5.242490D-01
MO Center= 3.0D+00, 8.1D-01, -3.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.275681 8 C s 226 -12.053074 9 S s
142 11.759749 6 C py 140 -10.160820 6 C s
199 9.583580 8 C px 200 7.421792 8 C py
170 7.224752 7 C px 113 6.528972 5 C py
284 5.647836 13 H s 82 -4.954836 4 C s
Vector 86 Occ=0.000000D+00 E= 5.281267D-01
MO Center= 2.7D+00, 8.5D-01, -2.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.747282 8 C s 226 -11.233052 9 S s
199 9.312022 8 C px 142 6.773335 6 C py
111 6.593102 5 C s 140 -6.200888 6 C s
200 5.766095 8 C py 170 4.697260 7 C px
284 4.497472 13 H s 113 4.186814 5 C py
Vector 87 Occ=0.000000D+00 E= 5.474155D-01
MO Center= 2.6D+00, 6.8D-01, -1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 20.045941 5 C s 43 -10.955634 2 C s
198 9.955126 8 C s 199 8.704875 8 C px
226 -7.752788 9 S s 44 -7.302400 2 C px
45 -6.917916 2 C py 112 -6.135705 5 C px
141 5.855071 6 C px 84 -5.499401 4 C py
Vector 88 Occ=0.000000D+00 E= 5.611894D-01
MO Center= 2.5D+00, 1.7D-01, -2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 12.136576 5 C s 198 -11.962650 8 C s
142 -11.845806 6 C py 169 -10.669463 7 C s
112 8.330299 5 C px 83 -7.870529 4 C px
140 7.309329 6 C s 44 6.722058 2 C px
113 5.647450 5 C py 170 -4.647825 7 C px
Vector 89 Occ=0.000000D+00 E= 5.661116D-01
MO Center= 2.3D+00, 3.0D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 20.278077 4 C s 140 -17.060045 6 C s
45 -13.323188 2 C py 199 13.283816 8 C px
170 10.357109 7 C px 142 9.956591 6 C py
198 -10.005338 8 C s 200 -9.934843 8 C py
84 -9.570253 4 C py 43 9.048620 2 C s
Vector 90 Occ=0.000000D+00 E= 5.830435D-01
MO Center= 2.8D+00, 1.0D+00, -7.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 19.094875 5 C s 226 14.561442 9 S s
43 -13.812482 2 C s 169 -12.522837 7 C s
83 -9.524445 4 C px 112 -8.762415 5 C px
113 -8.285230 5 C py 45 -7.973033 2 C py
84 -5.639941 4 C py 78 -4.948299 4 C s
Vector 91 Occ=0.000000D+00 E= 6.007827D-01
MO Center= 2.3D+00, 6.9D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 7.908163 9 S s 198 7.175925 8 C s
113 -6.257539 5 C py 112 -5.385260 5 C px
78 -4.506493 4 C s 107 -4.340911 5 C s
142 4.153256 6 C py 39 -3.852833 2 C s
293 3.457149 14 H s 294 -3.297632 14 H s
Vector 92 Occ=0.000000D+00 E= 6.151770D-01
MO Center= 2.8D+00, -2.8D-01, -3.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.648860 6 C s 142 -8.671418 6 C py
140 7.298438 6 C s 169 -5.901599 7 C s
78 -5.296738 4 C s 170 -5.139360 7 C px
199 -5.064136 8 C px 111 4.134659 5 C s
171 -3.869195 7 C py 45 3.777951 2 C py
Vector 93 Occ=0.000000D+00 E= 6.313996D-01
MO Center= 2.0D+00, -1.3D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 13.985016 4 C s 198 -9.165587 8 C s
45 -8.627301 2 C py 199 6.789635 8 C px
200 -6.585566 8 C py 83 -6.307616 4 C px
43 6.263042 2 C s 169 -5.680450 7 C s
194 5.148620 8 C s 111 4.976287 5 C s
Vector 94 Occ=0.000000D+00 E= 6.398134D-01
MO Center= 1.9D+00, -1.6D-01, -2.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.947931 5 C s 43 -10.015815 2 C s
140 8.225544 6 C s 198 -7.683270 8 C s
142 -6.605549 6 C py 39 6.504338 2 C s
113 6.443809 5 C py 78 -5.041370 4 C s
226 -4.783169 9 S s 170 -4.679729 7 C px
Vector 95 Occ=0.000000D+00 E= 6.473257D-01
MO Center= 1.9D+00, -3.7D-01, -2.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 11.976813 4 C s 142 9.734434 6 C py
140 -8.879600 6 C s 169 8.267325 7 C s
111 -7.481390 5 C s 198 -6.985111 8 C s
78 -6.093236 4 C s 45 -5.798263 2 C py
170 5.387530 7 C px 199 5.371310 8 C px
Vector 96 Occ=0.000000D+00 E= 6.755989D-01
MO Center= 2.2D+00, -1.2D+00, -2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 9.029878 4 C s 165 7.019183 7 C s
45 -6.595258 2 C py 83 -5.842693 4 C px
169 5.837225 7 C s 142 5.675855 6 C py
39 5.364751 2 C s 200 -5.144572 8 C py
194 -5.067076 8 C s 112 -5.023917 5 C px
Vector 97 Occ=0.000000D+00 E= 6.870887D-01
MO Center= 1.2D+00, -6.0D-01, -2.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -1.973448 6 C s 114 1.884352 5 C pz
142 1.819658 6 C py 169 1.821905 7 C s
82 1.290446 4 C s 45 -1.165189 2 C py
170 1.131379 7 C px 43 -1.073542 2 C s
199 0.898836 8 C px 83 -0.883699 4 C px
Vector 98 Occ=0.000000D+00 E= 7.032583D-01
MO Center= 2.2D+00, -1.2D+00, -3.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 10.860146 7 C s 140 -9.320044 6 C s
113 9.254128 5 C py 226 -6.374083 9 S s
82 6.209220 4 C s 43 -6.026341 2 C s
39 5.954290 2 C s 142 5.732412 6 C py
171 5.198133 7 C py 194 -4.848166 8 C s
Vector 99 Occ=0.000000D+00 E= 7.210341D-01
MO Center= 1.7D+00, -3.2D-01, -2.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.419043 5 C s 169 -9.079262 7 C s
198 7.709325 8 C s 43 -5.545075 2 C s
107 -5.377283 5 C s 82 -4.784994 4 C s
78 3.157664 4 C s 83 -2.474932 4 C px
136 2.173003 6 C s 142 -1.937105 6 C py
Vector 100 Occ=0.000000D+00 E= 7.266892D-01
MO Center= 2.4D+00, -3.1D-01, -4.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 18.950888 5 C s 198 13.118436 8 C s
169 -12.960070 7 C s 226 -9.979572 9 S s
107 -9.217234 5 C s 82 -7.369078 4 C s
113 6.792162 5 C py 165 5.600544 7 C s
78 5.350529 4 C s 43 -4.382578 2 C s
Vector 101 Occ=0.000000D+00 E= 7.332138D-01
MO Center= 2.3D+00, -5.8D-01, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.597727 8 C s 82 -18.010296 4 C s
111 15.130512 5 C s 43 -14.784646 2 C s
112 -12.429051 5 C px 113 -10.995034 5 C py
169 -8.584117 7 C s 226 7.106159 9 S s
107 -6.673348 5 C s 44 -6.333188 2 C px
Vector 102 Occ=0.000000D+00 E= 7.397144D-01
MO Center= 2.2D+00, -1.1D+00, -2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.382288 8 C s 82 -3.323949 4 C s
112 -3.022305 5 C px 43 -2.974882 2 C s
113 -2.953510 5 C py 111 2.134194 5 C s
226 1.987296 9 S s 141 1.543827 6 C px
142 1.507805 6 C py 219 1.324733 9 S s
Vector 103 Occ=0.000000D+00 E= 7.501674D-01
MO Center= 2.5D+00, -5.5D-01, -3.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.685898 7 C s 140 5.458439 6 C s
111 -5.353237 5 C s 199 -5.013397 8 C px
45 4.896916 2 C py 138 4.335889 6 C py
170 -4.278985 7 C px 83 4.145045 4 C px
41 -4.077626 2 C py 165 -4.063922 7 C s
Vector 104 Occ=0.000000D+00 E= 7.604529D-01
MO Center= 2.7D+00, -3.8D-01, -3.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.263051 8 C s 107 -5.430104 5 C s
82 -4.335729 4 C s 78 3.782413 4 C s
142 2.901656 6 C py 112 -2.784456 5 C px
113 -2.346916 5 C py 219 2.272917 9 S s
44 -2.194286 2 C px 170 1.873604 7 C px
Vector 105 Occ=0.000000D+00 E= 7.637217D-01
MO Center= 2.0D+00, -1.0D+00, -2.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 11.391152 4 C s 199 10.436671 8 C px
107 -9.157570 5 C s 165 -8.898227 7 C s
45 -8.660136 2 C py 44 -8.164593 2 C px
111 7.459296 5 C s 140 -7.291180 6 C s
194 5.660520 8 C s 82 5.482512 4 C s
Vector 106 Occ=0.000000D+00 E= 7.889604D-01
MO Center= 1.5D+00, -5.7D-01, -9.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 20.467091 6 C s 45 16.277260 2 C py
199 -16.115500 8 C px 39 -15.636033 2 C s
142 -14.876716 6 C py 78 14.280601 4 C s
82 -14.332938 4 C s 170 -12.545499 7 C px
171 -10.417564 7 C py 112 9.936481 5 C px
Vector 107 Occ=0.000000D+00 E= 7.952239D-01
MO Center= 1.2D+00, -1.0D+00, -4.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -4.403573 6 C s 39 4.022679 2 C s
142 3.773878 6 C py 198 3.228518 8 C s
199 3.067714 8 C px 112 -2.909028 5 C px
78 -2.841138 4 C s 43 -2.764581 2 C s
170 2.710816 7 C px 45 -2.693885 2 C py
Vector 108 Occ=0.000000D+00 E= 8.097147D-01
MO Center= 1.9D+00, -8.6D-01, -3.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 18.042718 5 C s 194 -17.356788 8 C s
165 13.030314 7 C s 226 -10.687177 9 S s
113 9.563442 5 C py 142 -9.581853 6 C py
82 -9.078779 4 C s 169 -9.095044 7 C s
140 8.991876 6 C s 136 -6.294589 6 C s
Vector 109 Occ=0.000000D+00 E= 8.178386D-01
MO Center= 2.3D+00, -4.9D-01, -3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.117335 2 C s 111 -27.565510 5 C s
136 -19.836522 6 C s 83 15.385759 4 C px
107 14.332088 5 C s 112 13.588982 5 C px
84 10.425702 4 C py 198 -9.285543 8 C s
45 9.125010 2 C py 165 8.913999 7 C s
Vector 110 Occ=0.000000D+00 E= 8.247488D-01
MO Center= 1.8D+00, -9.1D-01, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 20.255926 5 C s 45 -11.890147 2 C py
198 -11.437299 8 C s 43 -10.373014 2 C s
83 -10.412530 4 C px 169 -9.791103 7 C s
82 8.644977 4 C s 199 5.683756 8 C px
78 -5.366705 4 C s 200 5.192220 8 C py
Vector 111 Occ=0.000000D+00 E= 8.285098D-01
MO Center= -1.4D+01, -4.9D-01, 1.8D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 4.437646 10 H s 14 -2.087194 1 O s
252 -1.800963 10 H s 15 -1.291718 1 O px
254 -0.656895 10 H s 10 -0.439939 1 O s
258 -0.436751 10 H px 11 0.416083 1 O px
6 0.251319 1 O s 7 0.252390 1 O px
Vector 112 Occ=0.000000D+00 E= 8.350889D-01
MO Center= 1.8D+00, -2.4D-01, -2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 52.048241 7 C s 43 -20.814504 2 C s
198 -20.533386 8 C s 84 -17.372361 4 C py
111 -17.390445 5 C s 113 12.625327 5 C py
78 -11.759070 4 C s 82 11.783465 4 C s
199 -11.582485 8 C px 142 10.410361 6 C py
Vector 113 Occ=0.000000D+00 E= 8.422677D-01
MO Center= 2.5D+00, -1.4D+00, -2.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 9.629753 5 C s 43 -5.139442 2 C s
169 -4.119942 7 C s 142 -3.595857 6 C py
83 -3.558523 4 C px 198 -2.897389 8 C s
45 -2.653461 2 C py 170 -2.379833 7 C px
113 2.207382 5 C py 140 2.152007 6 C s
Vector 114 Occ=0.000000D+00 E= 8.503308D-01
MO Center= 2.0D+00, -5.7D-01, -2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.325989 8 C s 43 -5.591824 2 C s
112 -5.368820 5 C px 82 -5.150938 4 C s
111 4.244299 5 C s 113 -4.147096 5 C py
226 3.798528 9 S s 39 3.478798 2 C s
140 -3.392346 6 C s 44 -3.206197 2 C px
Vector 115 Occ=0.000000D+00 E= 8.580940D-01
MO Center= 2.3D+00, -2.6D-01, -3.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.538315 8 C s 43 -4.571783 2 C s
82 -4.029965 4 C s 112 -3.797647 5 C px
111 3.251413 5 C s 114 2.970858 5 C pz
165 2.384717 7 C s 219 2.381172 9 S s
44 -2.334865 2 C px 194 -2.343212 8 C s
Vector 116 Occ=0.000000D+00 E= 8.643742D-01
MO Center= 2.2D+00, -6.5D-01, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 41.206068 8 C s 43 -30.882713 2 C s
112 -26.735281 5 C px 82 -21.467790 4 C s
111 19.945702 5 C s 141 15.859718 6 C px
226 15.722588 9 S s 142 15.007738 6 C py
44 -14.877338 2 C px 113 -14.873021 5 C py
Vector 117 Occ=0.000000D+00 E= 8.791349D-01
MO Center= 2.6D+00, 4.5D-02, -2.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 11.224990 5 C py 226 -11.265700 9 S s
39 -9.953525 2 C s 111 8.195746 5 C s
136 7.502885 6 C s 199 7.312577 8 C px
82 6.293435 4 C s 112 5.514670 5 C px
219 -5.352963 9 S s 45 -5.291701 2 C py
Vector 118 Occ=0.000000D+00 E= 8.836234D-01
MO Center= 1.9D+00, -6.6D-01, -2.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.304474 2 C s 111 -11.077014 5 C s
39 -10.713235 2 C s 198 -10.175445 8 C s
200 -8.461802 8 C py 82 8.162030 4 C s
165 7.666890 7 C s 44 7.626972 2 C px
169 -7.137651 7 C s 112 5.957103 5 C px
Vector 119 Occ=0.000000D+00 E= 8.895452D-01
MO Center= 2.0D+00, -2.9D-01, -2.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.477984 9 S s 113 -4.551372 5 C py
165 4.398099 7 C s 198 -4.387737 8 C s
169 -4.083168 7 C s 200 -3.523033 8 C py
136 -2.766061 6 C s 142 -2.667380 6 C py
78 -2.275418 4 C s 284 -2.118920 13 H s
Vector 120 Occ=0.000000D+00 E= 9.018106D-01
MO Center= 2.4D+00, 1.1D-01, -2.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.492589 8 C s 111 -13.409036 5 C s
169 12.298472 7 C s 226 -9.428162 9 S s
142 8.809538 6 C py 194 -8.049685 8 C s
82 -7.865178 4 C s 45 7.630117 2 C py
83 5.634428 4 C px 84 5.612320 4 C py
Vector 121 Occ=0.000000D+00 E= 9.189686D-01
MO Center= 2.5D+00, 2.5D-01, -2.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 13.998957 5 C s 194 -11.833330 8 C s
111 -8.984303 5 C s 199 -7.770258 8 C px
39 7.499069 2 C s 136 -7.502004 6 C s
45 6.982586 2 C py 78 -6.398606 4 C s
44 5.658041 2 C px 82 -5.546502 4 C s
Vector 122 Occ=0.000000D+00 E= 9.435904D-01
MO Center= 2.3D+00, -8.7D-01, -2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.969665 5 C s 107 -3.698444 5 C s
226 -3.018413 9 S s 199 2.433500 8 C px
113 2.263309 5 C py 45 -2.235130 2 C py
78 2.216505 4 C s 136 2.202416 6 C s
39 -1.944388 2 C s 43 -1.837760 2 C s
Vector 123 Occ=0.000000D+00 E= 9.641762D-01
MO Center= 2.7D+00, 3.9D-01, 4.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 12.586471 6 C s 199 -9.385024 8 C px
142 -9.010015 6 C py 45 8.432001 2 C py
170 -7.090390 7 C px 112 6.935175 5 C px
82 -6.356360 4 C s 108 -6.282248 5 C px
138 6.076398 6 C py 43 5.789345 2 C s
Vector 124 Occ=0.000000D+00 E= 9.772581D-01
MO Center= 2.2D+00, 1.7D-01, -2.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 11.575418 4 C s 39 -9.614924 2 C s
107 -5.116355 5 C s 80 -4.405465 4 C py
44 -4.055770 2 C px 108 3.904712 5 C px
169 3.575047 7 C s 84 -3.385560 4 C py
165 -3.034793 7 C s 198 2.928577 8 C s
Vector 125 Occ=0.000000D+00 E= 9.839689D-01
MO Center= 2.5D+00, -1.8D-01, -3.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 17.407912 7 C s 198 14.402493 8 C s
136 -12.043583 6 C s 194 -11.244047 8 C s
113 -7.745643 5 C py 39 7.541431 2 C s
107 7.255234 5 C s 82 -6.925006 4 C s
112 -6.881526 5 C px 226 6.165414 9 S s
Vector 126 Occ=0.000000D+00 E= 9.867647D-01
MO Center= 1.9D+00, -7.0D-01, -2.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 4.151167 6 C s 136 3.464992 6 C s
108 -3.079431 5 C px 199 -2.894775 8 C px
142 -2.851389 6 C py 165 -2.679146 7 C s
195 2.583583 8 C px 45 2.562713 2 C py
138 2.557486 6 C py 109 2.364076 5 C py
Vector 127 Occ=0.000000D+00 E= 1.006875D+00
MO Center= 2.5D+00, -2.7D-01, -1.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.229299 6 C s 140 -11.741536 6 C s
165 -9.651206 7 C s 199 9.138667 8 C px
142 7.959647 6 C py 170 7.907553 7 C px
198 6.545148 8 C s 45 -5.940734 2 C py
167 -5.434053 7 C py 171 5.453759 7 C py
Vector 128 Occ=0.000000D+00 E= 1.016425D+00
MO Center= 2.2D+00, -1.6D-01, -1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 11.263858 4 C s 165 8.799702 7 C s
45 -8.754611 2 C py 140 -8.341927 6 C s
199 7.716829 8 C px 195 -7.482489 8 C px
78 -6.165302 4 C s 41 5.835414 2 C py
170 5.661247 7 C px 166 -5.612953 7 C px
Vector 129 Occ=0.000000D+00 E= 1.020806D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.215791 10 H pz 13 -0.460944 1 O pz
258 0.196932 10 H px 259 0.194751 10 H py
17 -0.159224 1 O pz 9 -0.104733 1 O pz
11 -0.074716 1 O px 12 -0.073836 1 O py
257 -0.065177 10 H pz 5 -0.056984 1 O pz
Vector 130 Occ=0.000000D+00 E= 1.020807D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 1.231127 10 H py 12 -0.466767 1 O py
260 -0.197898 10 H pz 16 -0.161233 1 O py
8 -0.106054 1 O py 13 0.075027 1 O pz
256 -0.065999 10 H py 4 -0.057703 1 O py
19 0.034384 1 O dxy 17 0.025918 1 O pz
Vector 131 Occ=0.000000D+00 E= 1.071754D+00
MO Center= 2.4D+00, -4.2D-01, -3.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.013508 6 C s 169 -6.849795 7 C s
165 -6.156478 7 C s 111 4.990807 5 C s
107 -4.830144 5 C s 142 -4.592026 6 C py
140 4.312548 6 C s 219 3.710899 9 S s
137 -3.418027 6 C px 194 3.279809 8 C s
Vector 132 Occ=0.000000D+00 E= 1.087415D+00
MO Center= 2.3D+00, -1.3D-01, -1.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 11.330870 5 C s 78 -6.321950 4 C s
111 5.594873 5 C s 136 -5.166057 6 C s
137 3.863414 6 C px 169 -3.204231 7 C s
194 -2.973864 8 C s 79 -2.857459 4 C px
113 2.822633 5 C py 165 2.597139 7 C s
Vector 133 Occ=0.000000D+00 E= 1.098826D+00
MO Center= 2.3D+00, -1.8D-01, -1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 11.874260 5 C s 136 -9.167961 6 C s
198 5.337827 8 C s 109 -5.085952 5 C py
137 4.257682 6 C px 78 -3.587174 4 C s
80 3.183718 4 C py 196 2.681857 8 C py
111 2.652908 5 C s 165 2.541712 7 C s
Vector 134 Occ=0.000000D+00 E= 1.139858D+00
MO Center= 2.9D+00, 9.3D-01, -7.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 12.954693 4 C s 108 11.731465 5 C px
138 -7.289023 6 C py 165 -6.838494 7 C s
79 5.637655 4 C px 194 5.235548 8 C s
109 -4.366156 5 C py 39 -4.214709 2 C s
107 -4.167191 5 C s 136 -4.183612 6 C s
Vector 135 Occ=0.000000D+00 E= 1.188229D+00
MO Center= 1.9D+00, -5.4D-01, -4.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -9.725172 8 C s 39 9.007246 2 C s
78 -8.524553 4 C s 107 6.471913 5 C s
165 6.402759 7 C s 40 6.068304 2 C px
196 -3.766198 8 C py 136 -3.669795 6 C s
43 3.528074 2 C s 80 3.006265 4 C py
Vector 136 Occ=0.000000D+00 E= 1.193724D+00
MO Center= -1.6D+01, -4.4D-01, 2.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.598939 1 O px 252 -3.608364 10 H s
10 3.064862 1 O s 258 1.866520 10 H px
15 -1.254434 1 O px 14 -0.925416 1 O s
13 -0.566426 1 O pz 253 0.557820 10 H s
24 0.388165 1 O dxx 7 -0.350724 1 O px
Vector 137 Occ=0.000000D+00 E= 1.199275D+00
MO Center= 1.6D+00, -8.3D-01, -4.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 24.439803 2 C s 78 -23.134818 4 C s
194 -22.987861 8 C s 107 20.571451 5 C s
165 19.148400 7 C s 40 14.253933 2 C px
136 -13.833423 6 C s 80 9.143055 4 C py
196 -8.161081 8 C py 79 -6.855348 4 C px
Vector 138 Occ=0.000000D+00 E= 1.225650D+00
MO Center= 1.9D+00, -7.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 9.727957 9 S s 78 -8.035730 4 C s
43 -6.776264 2 C s 113 -6.783672 5 C py
169 -6.510949 7 C s 194 -6.415147 8 C s
111 6.369455 5 C s 136 -5.846218 6 C s
112 -5.483251 5 C px 83 -3.424447 4 C px
Vector 139 Occ=0.000000D+00 E= 1.231136D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.520176 1 O s 14 -3.606737 1 O s
6 -2.476122 1 O s 252 -1.391109 10 H s
27 -1.209432 1 O dyy 29 -1.208545 1 O dzz
24 -1.172412 1 O dxx 253 1.107014 10 H s
11 0.936731 1 O px 15 -0.812549 1 O px
Vector 140 Occ=0.000000D+00 E= 1.231559D+00
MO Center= 1.3D+00, -7.1D-01, -2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.216453 2 C pz 81 -1.653621 4 C pz
197 -1.461691 8 C pz 136 -1.223356 6 C s
169 -1.161256 7 C s 226 0.997467 9 S s
111 0.843232 5 C s 210 0.763897 8 C dxz
96 0.737560 4 C dyz 123 -0.729362 5 C dxz
Vector 141 Occ=0.000000D+00 E= 1.247971D+00
MO Center= 1.4D+00, -5.4D-01, -2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 9.737901 6 C s 165 -6.751834 7 C s
109 6.623664 5 C py 39 -6.568983 2 C s
194 6.303508 8 C s 107 -5.980507 5 C s
80 -5.779789 4 C py 140 5.567137 6 C s
142 -4.663975 6 C py 78 4.166620 4 C s
Vector 142 Occ=0.000000D+00 E= 1.259533D+00
MO Center= 1.8D+00, -8.8D-01, -2.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 14.212445 4 C s 39 -9.720193 2 C s
107 -9.269813 5 C s 165 -9.248854 7 C s
136 7.335957 6 C s 194 7.156432 8 C s
108 5.702512 5 C px 82 5.618343 4 C s
140 -5.627815 6 C s 79 5.238993 4 C px
Vector 143 Occ=0.000000D+00 E= 1.276144D+00
MO Center= 2.2D+00, -7.0D-01, -2.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 12.972386 4 C s 165 -10.439113 7 C s
39 -10.066843 2 C s 136 9.970168 6 C s
107 -9.438631 5 C s 194 7.225270 8 C s
109 5.145894 5 C py 108 5.044599 5 C px
137 -4.954271 6 C px 80 -4.660924 4 C py
Vector 144 Occ=0.000000D+00 E= 1.310908D+00
MO Center= 2.4D+00, 5.6D-02, -2.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 15.351229 4 C s 136 14.950594 6 C s
39 -13.063450 2 C s 165 -12.981442 7 C s
107 -11.826657 5 C s 137 -7.922738 6 C px
109 7.686997 5 C py 194 7.499373 8 C s
108 6.673470 5 C px 79 6.208281 4 C px
Vector 145 Occ=0.000000D+00 E= 1.348385D+00
MO Center= 1.4D+00, -1.3D+00, -2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.169387 2 C s 78 -7.838255 4 C s
80 6.367887 4 C py 107 5.227559 5 C s
196 -4.021007 8 C py 195 3.504353 8 C px
194 -3.048462 8 C s 109 -2.884019 5 C py
35 2.737328 2 C s 199 -2.665486 8 C px
Vector 146 Occ=0.000000D+00 E= 1.358949D+00
MO Center= -1.5D+01, -4.5D-01, 2.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.666221 1 O pz 9 -0.841482 1 O pz
17 -0.705301 1 O pz 11 0.267371 1 O px
5 -0.261545 1 O pz 260 -0.184118 10 H pz
12 0.173812 1 O py 7 -0.134961 1 O px
15 -0.113241 1 O px 8 -0.087780 1 O py
Vector 147 Occ=0.000000D+00 E= 1.358950D+00
MO Center= -1.5D+01, -4.5D-01, 2.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.686850 1 O py 8 -0.851889 1 O py
16 -0.714045 1 O py 4 -0.264779 1 O py
259 -0.186387 10 H py 13 -0.179212 1 O pz
9 0.090510 1 O pz 17 0.075856 1 O pz
25 -0.035270 1 O dxy 5 0.028132 1 O pz
Vector 148 Occ=0.000000D+00 E= 1.364106D+00
MO Center= 2.0D+00, -3.4D-01, -3.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 9.177052 4 C s 165 -8.790252 7 C s
138 -5.960750 6 C py 136 -5.125566 6 C s
198 4.933774 8 C s 74 -4.248729 4 C s
79 3.175762 4 C px 108 3.137688 5 C px
167 -3.132462 7 C py 97 -2.795771 4 C dzz
Vector 149 Occ=0.000000D+00 E= 1.382093D+00
MO Center= 2.5D+00, -6.3D-01, -3.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 11.388442 5 C s 140 -8.539101 6 C s
39 -7.904817 2 C s 199 6.445487 8 C px
138 -6.276879 6 C py 198 5.996405 8 C s
226 -5.919835 9 S s 43 5.759319 2 C s
142 5.752297 6 C py 170 5.475384 7 C px
Vector 150 Occ=0.000000D+00 E= 1.391873D+00
MO Center= 2.5D+00, -4.5D-01, -2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 11.372258 7 C s 194 -10.227258 8 C s
111 -7.401503 5 C s 107 6.594241 5 C s
43 5.898319 2 C s 195 -5.448992 8 C px
109 -4.320079 5 C py 138 3.505053 6 C py
226 3.354290 9 S s 190 3.103721 8 C s
Vector 151 Occ=0.000000D+00 E= 1.420113D+00
MO Center= 1.7D+00, -9.4D-01, -2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 14.433924 7 C s 82 12.983228 4 C s
45 -10.833379 2 C py 41 10.173808 2 C py
78 -9.651820 4 C s 136 -9.640546 6 C s
198 -8.490594 8 C s 199 7.804827 8 C px
195 -7.195027 8 C px 80 6.702202 4 C py
Vector 152 Occ=0.000000D+00 E= 1.433203D+00
MO Center= 2.0D+00, -7.7D-01, -2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.102420 2 C dyz 96 1.478899 4 C dyz
212 1.367704 8 C dyz 123 -1.327647 5 C dxz
154 1.207679 6 C dyz 181 1.146422 7 C dxz
197 1.074018 8 C pz 111 1.026897 5 C s
226 0.842966 9 S s 169 -0.804581 7 C s
Vector 153 Occ=0.000000D+00 E= 1.471157D+00
MO Center= 2.2D+00, -3.7D-01, -1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.269015 5 C s 169 -2.103078 7 C s
226 1.960265 9 S s 39 -1.684631 2 C s
136 -1.654522 6 C s 94 1.523187 4 C dxz
142 -1.466675 6 C py 78 1.436641 4 C s
194 -1.422378 8 C s 183 1.413897 7 C dyz
Vector 154 Occ=0.000000D+00 E= 1.474737D+00
MO Center= 1.3D+00, -3.5D-01, -1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.474555 2 C s 78 -7.711507 4 C s
43 -7.595552 2 C s 111 5.330806 5 C s
41 5.242464 2 C py 107 -5.131234 5 C s
80 4.595655 4 C py 45 -4.227066 2 C py
35 -3.967477 2 C s 82 3.747663 4 C s
Vector 155 Occ=0.000000D+00 E= 1.494197D+00
MO Center= 2.5D+00, 8.8D-01, 1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.435943 5 C s 43 -7.721756 2 C s
39 7.635147 2 C s 83 -4.954806 4 C px
78 -4.399027 4 C s 194 -3.888821 8 C s
45 -3.518920 2 C py 80 3.261029 4 C py
79 2.773323 4 C px 84 -2.594815 4 C py
Vector 156 Occ=0.000000D+00 E= 1.516944D+00
MO Center= 1.1D+00, -5.3D-01, -2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 9.896611 4 C s 107 -7.463698 5 C s
165 5.700529 7 C s 39 -3.863358 2 C s
169 -3.867379 7 C s 74 -3.587659 4 C s
92 -2.976065 4 C dxx 111 2.812701 5 C s
195 -2.705243 8 C px 136 2.683255 6 C s
Vector 157 Occ=0.000000D+00 E= 1.525583D+00
MO Center= 2.2D+00, -4.5D-01, -2.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 5.779191 4 C s 107 -4.413966 5 C s
111 3.622172 5 C s 165 2.641940 7 C s
169 -2.319447 7 C s 79 2.015731 4 C px
194 -1.893203 8 C s 136 1.848813 6 C s
84 -1.772919 4 C py 43 -1.747230 2 C s
Vector 158 Occ=0.000000D+00 E= 1.530998D+00
MO Center= 1.9D+00, -2.5D-01, -3.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.839548 5 C s 136 -6.067012 6 C s
169 -6.065616 7 C s 109 -5.225959 5 C py
39 4.688851 2 C s 78 -4.550639 4 C s
80 4.488365 4 C py 138 -4.319054 6 C py
41 4.173796 2 C py 45 -4.091578 2 C py
Vector 159 Occ=0.000000D+00 E= 1.548037D+00
MO Center= 2.1D+00, -1.1D+00, -2.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.363213 2 C s 107 -11.152225 5 C s
194 -9.632966 8 C s 43 -8.996512 2 C s
198 7.516733 8 C s 78 7.351108 4 C s
111 6.897468 5 C s 82 -6.666361 4 C s
196 -6.043287 8 C py 195 4.779746 8 C px
Vector 160 Occ=0.000000D+00 E= 1.553840D+00
MO Center= 1.7D+00, -5.4D-01, -2.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 9.399964 4 C s 39 -8.307655 2 C s
136 -7.358253 6 C s 41 -7.312664 2 C py
43 6.840120 2 C s 45 6.569034 2 C py
107 6.493307 5 C s 83 6.245862 4 C px
82 -5.824776 4 C s 79 -5.720226 4 C px
Vector 161 Occ=0.000000D+00 E= 1.565723D+00
MO Center= 2.5D+00, -1.1D+00, -2.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 8.401249 5 C s 165 -8.427528 7 C s
138 -7.257860 6 C py 169 6.061765 7 C s
78 5.404088 4 C s 108 4.888285 5 C px
111 -4.465294 5 C s 109 -3.405971 5 C py
194 -3.233475 8 C s 166 -3.089243 7 C px
Vector 162 Occ=0.000000D+00 E= 1.569327D+00
MO Center= 2.3D+00, -7.6D-01, -3.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 15.643894 5 C s 111 -9.034503 5 C s
78 -7.998184 4 C s 169 7.041391 7 C s
165 -6.534899 7 C s 198 -6.190147 8 C s
39 4.701944 2 C s 109 -4.655053 5 C py
80 4.009618 4 C py 138 -4.010023 6 C py
Vector 163 Occ=0.000000D+00 E= 1.583352D+00
MO Center= 2.5D+00, -1.3D+00, -3.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.616143 6 C s 226 -7.465004 9 S s
112 6.624255 5 C px 113 6.497516 5 C py
41 -6.332082 2 C py 108 -6.236923 5 C px
79 -6.128697 4 C px 45 5.708240 2 C py
199 -5.557932 8 C px 140 5.215652 6 C s
Vector 164 Occ=0.000000D+00 E= 1.588450D+00
MO Center= 2.3D+00, -1.2D+00, -2.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.953683 2 C s 194 -7.867645 8 C s
43 6.642471 2 C s 136 6.372826 6 C s
111 -6.105517 5 C s 170 4.775156 7 C px
107 -4.751235 5 C s 78 -4.667223 4 C s
198 4.290309 8 C s 166 -4.200545 7 C px
Vector 165 Occ=0.000000D+00 E= 1.603271D+00
MO Center= 2.0D+00, -2.7D-01, -2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 11.375040 4 C s 165 9.506915 7 C s
107 -8.959822 5 C s 108 8.283449 5 C px
39 -8.012021 2 C s 79 7.472138 4 C px
198 6.517038 8 C s 136 -5.697819 6 C s
82 -5.536945 4 C s 138 -5.035396 6 C py
Vector 166 Occ=0.000000D+00 E= 1.620236D+00
MO Center= 1.7D+00, -8.9D-01, -2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 16.111634 8 C s 111 -10.390373 5 C s
198 -9.173990 8 C s 82 9.117200 4 C s
43 8.184146 2 C s 165 -6.704812 7 C s
107 6.019462 5 C s 136 -5.812203 6 C s
169 5.493289 7 C s 200 -5.450705 8 C py
Vector 167 Occ=0.000000D+00 E= 1.651512D+00
MO Center= -1.5D+01, -4.8D-01, 1.8D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.294201 1 O s 258 2.274839 10 H px
253 -2.163932 10 H s 252 -1.625201 10 H s
14 1.005092 1 O s 7 0.793825 1 O px
15 0.645087 1 O px 11 0.609597 1 O px
260 -0.358025 10 H pz 6 0.342560 1 O s
Vector 168 Occ=0.000000D+00 E= 1.673743D+00
MO Center= 2.2D+00, -1.0D+00, -3.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 18.453630 5 C s 165 13.885341 7 C s
78 -13.189341 4 C s 39 12.438604 2 C s
136 -10.962439 6 C s 199 -5.585228 8 C px
137 4.997752 6 C px 111 -4.962993 5 C s
169 4.780026 7 C s 194 -4.778193 8 C s
Vector 169 Occ=0.000000D+00 E= 1.711151D+00
MO Center= 2.6D+00, -5.9D-02, -8.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -16.126045 7 C s 136 16.035980 6 C s
194 11.967801 8 C s 107 -10.486696 5 C s
78 9.177623 4 C s 39 -8.691938 2 C s
198 -6.755084 8 C s 219 -6.454800 9 S s
43 -5.981849 2 C s 113 5.980679 5 C py
Vector 170 Occ=0.000000D+00 E= 1.717398D+00
MO Center= 2.1D+00, -6.6D-01, -5.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 13.997837 6 C s 165 -13.464607 7 C s
194 12.017265 8 C s 169 7.270500 7 C s
43 -6.695312 2 C s 78 6.348648 4 C s
107 -6.238654 5 C s 39 -5.767885 2 C s
84 -4.475750 4 C py 198 -4.396730 8 C s
Vector 171 Occ=0.000000D+00 E= 1.727541D+00
MO Center= 1.0D+00, -9.0D-01, -2.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.937272 2 C s 198 -20.644628 8 C s
39 -16.679204 2 C s 111 -16.321197 5 C s
112 15.491494 5 C px 194 12.156157 8 C s
44 10.047129 2 C px 82 9.187903 4 C s
140 8.993316 6 C s 78 8.906321 4 C s
Vector 172 Occ=0.000000D+00 E= 1.737305D+00
MO Center= 2.9D+00, 6.5D-01, -3.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 12.951011 5 C s 136 -12.845205 6 C s
194 -11.936954 8 C s 165 11.394756 7 C s
219 -10.014299 9 S s 78 -9.603519 4 C s
198 -8.896497 8 C s 112 8.845113 5 C px
142 -7.595059 6 C py 169 -7.125235 7 C s
Vector 173 Occ=0.000000D+00 E= 1.745554D+00
MO Center= 1.8D+00, -5.0D-01, -2.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 29.979601 7 C s 111 -14.542200 5 C s
78 -13.256384 4 C s 198 -12.600939 8 C s
82 8.796552 4 C s 84 -8.360253 4 C py
113 7.337164 5 C py 165 -7.116706 7 C s
142 6.659993 6 C py 43 -6.310656 2 C s
Vector 174 Occ=0.000000D+00 E= 1.797869D+00
MO Center= 2.1D+00, -8.8D-01, -2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -2.904088 6 C dyz 57 2.779792 2 C dyz
123 2.502153 5 C dxz 210 -2.476831 8 C dxz
94 2.318129 4 C dxz 181 -2.316614 7 C dxz
183 -1.538484 7 C dyz 212 1.519986 8 C dyz
125 -1.397016 5 C dyz 96 1.366296 4 C dyz
Vector 175 Occ=0.000000D+00 E= 1.865435D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.801210 1 O dyy 29 -0.779627 1 O dzz
28 -0.648535 1 O dyz 26 -0.264040 1 O dxz
25 -0.055980 1 O dxy
Vector 176 Occ=0.000000D+00 E= 1.865435D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.580709 1 O dyz 27 0.324546 1 O dyy
29 -0.323944 1 O dzz 25 0.267431 1 O dxy
26 -0.056504 1 O dxz
Vector 177 Occ=0.000000D+00 E= 1.867880D+00
MO Center= 2.5D+00, -1.2D+00, -3.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 9.820252 6 C s 199 -9.067501 8 C px
198 -8.883271 8 C s 194 8.160937 8 C s
142 -7.879868 6 C py 45 7.036255 2 C py
111 -6.895580 5 C s 43 5.856459 2 C s
170 -5.787401 7 C px 83 5.148779 4 C px
Vector 178 Occ=0.000000D+00 E= 1.892797D+00
MO Center= 2.3D+00, -9.9D-01, -3.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.438731 6 C s 140 -5.488527 6 C s
167 -3.749871 7 C py 200 -3.627156 8 C py
82 3.537879 4 C s 39 -3.475202 2 C s
138 -3.443931 6 C py 165 -3.424080 7 C s
170 3.364230 7 C px 199 3.093542 8 C px
Vector 179 Occ=0.000000D+00 E= 1.914682D+00
MO Center= 2.7D+00, 4.5D-01, -3.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -4.580947 6 C s 39 4.292079 2 C s
272 3.554227 12 H s 82 -3.336791 4 C s
60 -2.602751 3 H s 45 2.525116 2 C py
150 -2.532955 6 C dxx 199 -2.290947 8 C px
84 2.269283 4 C py 140 2.232919 6 C s
Vector 180 Occ=0.000000D+00 E= 1.955256D+00
MO Center= 2.8D+00, 6.2D-01, -3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.773280 2 C s 82 6.472504 4 C s
198 -4.773250 8 C s 111 -4.202673 5 C s
200 -3.873574 8 C py 45 -3.508085 2 C py
60 -3.453234 3 H s 140 -3.228591 6 C s
170 2.931180 7 C px 53 2.903622 2 C dxx
Vector 181 Occ=0.000000D+00 E= 1.986751D+00
MO Center= 3.4D+00, 1.9D+00, -4.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 3.604249 9 S pz 226 2.968237 9 S s
136 -2.309443 6 C s 78 -2.189818 4 C s
107 2.163439 5 C s 292 -2.043538 14 H s
232 -1.871880 9 S pz 113 -1.766961 5 C py
250 1.599567 9 S dzz 238 -1.555130 9 S pz
Vector 182 Occ=0.000000D+00 E= 2.090097D+00
MO Center= 2.4D+00, 5.1D-01, -3.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 7.740887 4 C s 108 7.174538 5 C px
79 5.256349 4 C px 138 -4.274070 6 C py
39 -3.972923 2 C s 107 -3.587871 5 C s
93 3.498446 4 C dxy 122 2.985376 5 C dxy
111 -2.797590 5 C s 40 -2.618934 2 C px
Vector 183 Occ=0.000000D+00 E= 2.119783D+00
MO Center= 2.9D+00, 5.3D-01, -3.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.086286 8 C s 109 -4.087992 5 C py
136 -3.741143 6 C s 107 3.512712 5 C s
142 3.236331 6 C py 140 -3.026662 6 C s
138 -2.769635 6 C py 153 -2.774277 6 C dyy
226 -2.781140 9 S s 121 2.636965 5 C dxx
Vector 184 Occ=0.000000D+00 E= 2.155825D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.950445 1 O dxz 260 -0.848089 10 H pz
13 0.497455 1 O pz 24 0.315301 1 O dxx
29 -0.314768 1 O dzz 258 -0.133727 10 H px
11 0.078410 1 O px 257 0.062979 10 H pz
28 -0.060495 1 O dyz 9 -0.043075 1 O pz
Vector 185 Occ=0.000000D+00 E= 2.155825D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.022403 1 O dxy 259 -0.858222 10 H py
12 0.503396 1 O py 28 -0.317728 1 O dyz
256 0.063731 10 H py 27 -0.058202 1 O dyy
24 0.053857 1 O dxx 8 -0.043591 1 O py
26 -0.036109 1 O dxz 4 -0.025440 1 O py
Vector 186 Occ=0.000000D+00 E= 2.160082D+00
MO Center= 1.4D+00, -2.1D-01, -2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.002912 4 C dxy 78 6.437645 4 C s
122 6.201468 5 C dxy 54 5.126511 2 C dxy
41 -4.112602 2 C py 107 -4.121102 5 C s
262 3.957038 11 H s 198 -3.557622 8 C s
138 3.422791 6 C py 109 3.208214 5 C py
Vector 187 Occ=0.000000D+00 E= 2.184898D+00
MO Center= 1.6D+00, -2.4D-01, -2.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.017226 2 C s 43 4.947401 2 C s
78 -4.210324 4 C s 92 -4.218463 4 C dxx
56 3.842942 2 C dyy 262 3.752470 11 H s
111 -3.324220 5 C s 74 -3.082653 4 C s
226 -2.768739 9 S s 196 -2.729866 8 C py
Vector 188 Occ=0.000000D+00 E= 2.203977D+00
MO Center= 2.0D+00, -1.2D+00, -2.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.799046 7 C s 93 4.419945 4 C dxy
262 4.182782 11 H s 195 -4.025496 8 C px
136 -3.066902 6 C s 208 2.803227 8 C dxx
169 2.762427 7 C s 39 -2.721472 2 C s
95 -2.680233 4 C dyy 53 2.551551 2 C dxx
Vector 189 Occ=0.000000D+00 E= 2.244991D+00
MO Center= 2.2D+00, -1.2D+00, -3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 6.267081 8 C dxy 180 5.865148 7 C dxy
93 -5.304261 4 C dxy 153 -5.049236 6 C dyy
208 -5.072978 8 C dxx 56 5.007789 2 C dyy
122 -4.468341 5 C dxy 179 4.404052 7 C dxx
161 3.886967 7 C s 262 -3.520129 11 H s
Vector 190 Occ=0.000000D+00 E= 2.359963D+00
MO Center= 3.0D+00, 1.2D+00, -4.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.250090 4 C dyy 74 4.986897 4 C s
78 -4.831690 4 C s 198 4.840264 8 C s
262 -4.582353 11 H s 107 4.134104 5 C s
35 -3.788991 2 C s 124 -3.690441 5 C dyy
53 -3.551310 2 C dxx 39 3.428586 2 C s
Vector 191 Occ=0.000000D+00 E= 2.371537D+00
MO Center= 3.2D+00, 1.7D+00, -4.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.743558 8 C s 95 3.354700 4 C dyy
74 3.306684 4 C s 136 -3.299075 6 C s
107 3.062573 5 C s 262 -2.926266 11 H s
78 -2.816679 4 C s 35 -2.483406 2 C s
39 2.433634 2 C s 121 -2.416255 5 C dxx
Vector 192 Occ=0.000000D+00 E= 2.418727D+00
MO Center= 3.3D+00, 1.9D+00, -4.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.432119 5 C s 262 -2.576089 11 H s
53 -2.505115 2 C dxx 95 2.467450 4 C dyy
74 2.389087 4 C s 219 -2.202567 9 S s
60 2.157485 3 H s 35 -2.008238 2 C s
165 -1.761449 7 C s 93 -1.628335 4 C dxy
Vector 193 Occ=0.000000D+00 E= 2.499256D+00
MO Center= 2.4D+00, 1.6D-01, -3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 9.122903 2 C dxx 60 -8.381589 3 H s
35 5.923801 2 C s 282 5.835716 13 H s
211 -5.666803 8 C dyy 262 5.396160 11 H s
39 -4.965174 2 C s 95 -4.798907 4 C dyy
93 4.072621 4 C dxy 190 -3.993016 8 C s
Vector 194 Occ=0.000000D+00 E= 2.521462D+00
MO Center= 3.3D+00, 1.8D+00, -4.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 8.742152 4 C s 39 -5.582328 2 C s
108 4.907723 5 C px 140 -3.958121 6 C s
82 3.665458 4 C s 136 -3.245469 6 C s
142 3.181875 6 C py 53 3.118118 2 C dxx
111 -3.018785 5 C s 60 -2.707166 3 H s
Vector 195 Occ=0.000000D+00 E= 2.529889D+00
MO Center= 2.9D+00, 1.1D+00, -3.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.058738 2 C dxx 60 -4.812081 3 H s
136 -4.733397 6 C s 39 -4.244605 2 C s
282 4.090031 13 H s 211 -3.567393 8 C dyy
107 3.411117 5 C s 150 3.381076 6 C dxx
209 -3.218211 8 C dxy 272 -2.821518 12 H s
Vector 196 Occ=0.000000D+00 E= 2.542636D+00
MO Center= -1.5D+01, -4.6D-01, 1.9D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.233999 10 H s 10 -5.530131 1 O s
11 -3.766185 1 O px 258 -2.713812 10 H px
253 -1.973830 10 H s 14 1.597584 1 O s
24 -1.510917 1 O dxx 15 1.054739 1 O px
251 -0.859344 10 H s 26 0.660967 1 O dxz
Vector 197 Occ=0.000000D+00 E= 2.683280D+00
MO Center= 3.1D+00, 1.3D+00, -3.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.261049 5 C s 169 -4.029415 7 C s
43 -3.452284 2 C s 107 -3.368355 5 C s
109 -3.048228 5 C py 93 2.835098 4 C dxy
83 -2.659018 4 C px 262 2.405003 11 H s
234 -2.275530 9 S py 142 -2.152550 6 C py
Vector 198 Occ=0.000000D+00 E= 2.826394D+00
MO Center= 2.7D+00, 7.4D-01, 1.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.717369 5 C s 198 -3.392374 8 C s
219 -3.224796 9 S s 142 -2.568533 6 C py
113 2.536521 5 C py 292 2.377498 14 H s
84 -2.333502 4 C py 43 -2.280221 2 C s
169 -1.905805 7 C s 83 -1.808291 4 C px
Vector 199 Occ=0.000000D+00 E= 2.857986D+00
MO Center= 2.6D+00, 5.4D-01, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.409772 5 C s 43 -3.606352 2 C s
198 -3.224703 8 C s 169 -3.029531 7 C s
142 -2.881558 6 C py 219 -2.848417 9 S s
292 2.737288 14 H s 83 -2.661515 4 C px
84 -2.636454 4 C py 45 -2.138833 2 C py
Vector 200 Occ=0.000000D+00 E= 2.939931D+00
MO Center= -1.5D+01, -4.7D-01, 1.9D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.160217 1 O s 27 -1.394909 1 O dyy
29 -1.359885 1 O dzz 251 -1.225436 10 H s
11 1.216603 1 O px 253 -1.028732 10 H s
258 0.653775 10 H px 14 -0.525248 1 O s
6 -0.501217 1 O s 26 -0.460463 1 O dxz
Vector 201 Occ=0.000000D+00 E= 2.995469D+00
MO Center= 2.0D+00, -9.0D-01, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.943961 5 C s 169 -1.003001 7 C s
135 0.926229 6 C pz 38 -0.913324 2 C pz
193 -0.868298 8 C pz 43 -0.839472 2 C s
142 -0.807963 6 C py 83 -0.753830 4 C px
107 -0.750101 5 C s 106 0.703805 5 C pz
Vector 202 Occ=0.000000D+00 E= 3.004070D+00
MO Center= 1.4D+00, -6.3D-01, -2.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.221658 4 C pz 193 -1.001235 8 C pz
73 -0.899286 4 C pz 189 0.751232 8 C pz
57 -0.693460 2 C dyz 123 0.508120 5 C dxz
38 0.502380 2 C pz 111 0.421841 5 C s
135 -0.384306 6 C pz 34 -0.370157 2 C pz
Vector 203 Occ=0.000000D+00 E= 3.027544D+00
MO Center= 2.2D+00, -4.3D-01, -2.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.396175 5 C s 43 -1.317286 2 C s
142 -1.158903 6 C py 169 -1.116824 7 C s
198 -1.047900 8 C s 135 -1.020993 6 C pz
107 -0.896253 5 C s 38 -0.880787 2 C pz
83 -0.872551 4 C px 84 -0.835937 4 C py
Vector 204 Occ=0.000000D+00 E= 3.038808D+00
MO Center= 6.5D-01, -9.6D-01, -1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.662033 3 H s 43 3.974307 2 C s
40 3.007193 2 C px 198 2.588615 8 C s
282 2.568172 13 H s 226 -2.460928 9 S s
109 1.917264 5 C py 53 -1.867472 2 C dxx
39 1.659315 2 C s 262 1.558510 11 H s
Vector 205 Occ=0.000000D+00 E= 3.053023D+00
MO Center= 2.5D+00, -9.5D-01, -3.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.719693 5 C s 198 -1.637887 8 C s
43 -1.494010 2 C s 169 -1.302483 7 C s
164 -1.260427 7 C pz 142 -1.210784 6 C py
83 -1.187442 4 C px 84 -1.146856 4 C py
106 1.023209 5 C pz 107 -1.025054 5 C s
Vector 206 Occ=0.000000D+00 E= 3.160630D+00
MO Center= 2.0D+00, -3.7D-01, -3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.749806 11 H s 78 4.304524 4 C s
80 -4.231654 4 C py 272 -3.596714 12 H s
39 -3.096127 2 C s 165 2.578710 7 C s
79 2.534934 4 C px 137 2.341689 6 C px
132 2.244399 6 C s 107 -2.206314 5 C s
Vector 207 Occ=0.000000D+00 E= 3.205692D+00
MO Center= 2.4D+00, -1.2D+00, -3.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.918576 6 C s 137 -3.707126 6 C px
282 -3.549392 13 H s 198 -3.494287 8 C s
272 3.417422 12 H s 82 3.286810 4 C s
194 -3.171467 8 C s 43 2.996122 2 C s
196 -2.946181 8 C py 107 -2.873651 5 C s
Vector 208 Occ=0.000000D+00 E= 3.216236D+00
MO Center= 2.1D+00, -6.5D-01, -3.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.364095 6 C s 107 -3.290318 5 C s
137 -3.209071 6 C px 272 3.202599 12 H s
140 3.122872 6 C s 282 -2.855191 13 H s
196 -2.313627 8 C py 194 -2.208528 8 C s
142 -2.103702 6 C py 132 -2.090290 6 C s
Vector 209 Occ=0.000000D+00 E= 3.256860D+00
MO Center= 1.8D+00, -7.0D-01, -2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.338509 5 C s 198 -1.262806 8 C s
113 1.083037 5 C py 142 -1.038009 6 C py
136 0.974418 6 C s 226 -0.906171 9 S s
49 -0.801911 2 C dxz 140 0.801725 6 C s
107 -0.765295 5 C s 112 0.717349 5 C px
Vector 210 Occ=0.000000D+00 E= 3.278647D+00
MO Center= 1.9D+00, -6.4D-01, -2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.859404 2 C dyz 117 0.768949 5 C dxz
88 -0.756154 4 C dxz 148 0.733307 6 C dyz
198 -0.644903 8 C s 204 0.614221 8 C dxz
175 -0.541964 7 C dxz 82 0.526341 4 C s
111 0.522832 5 C s 169 -0.482905 7 C s
Vector 211 Occ=0.000000D+00 E= 3.324576D+00
MO Center= 2.2D+00, -1.0D+00, -2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.344718 5 C s 164 1.002034 7 C pz
106 0.806395 5 C pz 55 0.747792 2 C dxz
113 0.743464 5 C py 193 -0.744014 8 C pz
198 -0.732867 8 C s 142 -0.728816 6 C py
160 -0.690541 7 C pz 77 -0.676773 4 C pz
Vector 212 Occ=0.000000D+00 E= 3.352126D+00
MO Center= 2.0D+00, -5.9D-01, -2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 8.899158 4 C s 39 -5.938724 2 C s
194 4.310856 8 C s 40 -3.979370 2 C px
107 -3.749408 5 C s 136 3.539140 6 C s
80 -3.406174 4 C py 226 -2.877011 9 S s
60 -2.508652 3 H s 113 2.289309 5 C py
Vector 213 Occ=0.000000D+00 E= 3.376718D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.593606 1 O s 24 -2.370655 1 O dxx
14 -1.959516 1 O s 29 -1.895444 1 O dzz
27 -1.883778 1 O dyy 253 0.911636 10 H s
251 0.778374 10 H s 252 -0.536796 10 H s
6 -0.476814 1 O s 2 -0.354291 1 O s
Vector 214 Occ=0.000000D+00 E= 3.390108D+00
MO Center= 1.9D+00, -6.0D-01, -2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.321278 4 C s 39 -2.926396 2 C s
165 -2.032226 7 C s 198 1.926640 8 C s
80 -1.832812 4 C py 82 -1.642216 4 C s
111 -1.588454 5 C s 136 1.593364 6 C s
226 -1.495976 9 S s 74 -1.476594 4 C s
Vector 215 Occ=0.000000D+00 E= 3.445608D+00
MO Center= 2.1D+00, -9.2D-01, -2.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.614296 8 C s 107 -4.202661 5 C s
198 -4.221988 8 C s 82 3.647163 4 C s
39 -3.490840 2 C s 136 2.853610 6 C s
78 2.695178 4 C s 79 2.548601 4 C px
153 -2.530292 6 C dyy 190 -2.278924 8 C s
Vector 216 Occ=0.000000D+00 E= 3.464139D+00
MO Center= 2.1D+00, -7.3D-01, -2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.823886 2 C s 272 2.277496 12 H s
194 -1.935545 8 C s 40 1.922194 2 C px
282 -1.874587 13 H s 78 -1.824311 4 C s
107 -1.829831 5 C s 80 1.724891 4 C py
138 -1.719387 6 C py 137 -1.636401 6 C px
Vector 217 Occ=0.000000D+00 E= 3.487366D+00
MO Center= 1.9D+00, -5.5D-01, -2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.145684 2 C s 194 -3.544321 8 C s
136 -3.433802 6 C s 40 3.364576 2 C px
196 -2.811336 8 C py 80 2.778197 4 C py
108 2.640461 5 C px 35 -2.495208 2 C s
262 -2.325775 11 H s 111 -2.295359 5 C s
Vector 218 Occ=0.000000D+00 E= 3.503258D+00
MO Center= 2.0D+00, -3.2D-01, -2.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.265491 5 C s 39 2.824587 2 C s
43 -2.334829 2 C s 169 2.209040 7 C s
137 1.825198 6 C px 151 -1.778850 6 C dxy
272 -1.659592 12 H s 180 -1.640946 7 C dxy
103 -1.589696 5 C s 209 -1.580996 8 C dxy
Vector 219 Occ=0.000000D+00 E= 3.511808D+00
MO Center= 2.1D+00, -1.0D+00, -3.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.816728 6 C dxz 177 -0.802621 7 C dyz
49 0.773478 2 C dxz 210 0.757607 8 C dxz
55 -0.750195 2 C dxz 111 0.655166 5 C s
152 -0.618007 6 C dxz 90 -0.613920 4 C dyz
204 -0.594571 8 C dxz 107 -0.571909 5 C s
Vector 220 Occ=0.000000D+00 E= 3.520103D+00
MO Center= 1.7D+00, -4.7D-01, -2.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.913693 5 C s 117 -0.845518 5 C dxz
206 -0.843699 8 C dyz 51 0.830472 2 C dyz
96 0.804508 4 C dyz 57 -0.727343 2 C dyz
39 -0.712790 2 C s 94 -0.634422 4 C dxz
123 0.620212 5 C dxz 90 -0.612430 4 C dyz
Vector 221 Occ=0.000000D+00 E= 3.536708D+00
MO Center= 1.8D+00, -7.7D-01, -2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.152595 5 C s 165 -2.729409 7 C s
169 -2.434625 7 C s 282 2.160355 13 H s
109 -2.140849 5 C py 79 -2.079581 4 C px
35 2.064502 2 C s 80 1.713951 4 C py
195 1.697694 8 C px 43 1.682142 2 C s
Vector 222 Occ=0.000000D+00 E= 3.553139D+00
MO Center= 2.0D+00, -1.1D+00, -2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.248018 5 C s 194 -3.382863 8 C s
111 -3.068437 5 C s 43 2.394648 2 C s
44 1.934111 2 C px 40 1.830891 2 C px
165 -1.768537 7 C s 138 -1.635163 6 C py
112 1.604091 5 C px 84 1.532407 4 C py
Vector 223 Occ=0.000000D+00 E= 3.560572D+00
MO Center= 1.9D+00, -9.7D-01, -2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.695262 5 C s 194 -3.955058 8 C s
40 2.136516 2 C px 44 2.129949 2 C px
79 -2.042023 4 C px 39 2.021882 2 C s
112 1.731196 5 C px 78 -1.707112 4 C s
84 1.474745 4 C py 199 -1.416024 8 C px
Vector 224 Occ=0.000000D+00 E= 3.585078D+00
MO Center= 1.7D+00, -6.6D-01, -2.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.101598 2 C s 136 -5.444247 6 C s
111 4.805602 5 C s 78 -4.209455 4 C s
107 4.003139 5 C s 80 3.438718 4 C py
109 -2.799884 5 C py 169 -2.764685 7 C s
43 -2.719948 2 C s 262 -2.276358 11 H s
Vector 225 Occ=0.000000D+00 E= 3.593774D+00
MO Center= 2.1D+00, -5.6D-01, -2.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.827920 6 C s 111 -3.292651 5 C s
39 -3.010974 2 C s 78 2.238271 4 C s
43 2.201947 2 C s 109 2.030851 5 C py
80 -1.823647 4 C py 107 -1.704879 5 C s
169 1.652511 7 C s 137 -1.494862 6 C px
Vector 226 Occ=0.000000D+00 E= 3.650476D+00
MO Center= 2.1D+00, -2.2D-01, -2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 6.678955 4 C s 39 -3.742598 2 C s
74 -3.623222 4 C s 107 -2.654549 5 C s
194 2.585430 8 C s 60 -2.523823 3 H s
262 2.388056 11 H s 35 2.244177 2 C s
40 -2.184589 2 C px 136 -2.168175 6 C s
Vector 227 Occ=0.000000D+00 E= 3.688554D+00
MO Center= 1.9D+00, -7.8D-01, -2.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.661712 8 C s 39 -7.051431 2 C s
165 -6.331748 7 C s 78 6.121817 4 C s
40 -4.705948 2 C px 169 4.481168 7 C s
60 -3.459792 3 H s 80 -3.065748 4 C py
35 2.885087 2 C s 107 -2.855424 5 C s
Vector 228 Occ=0.000000D+00 E= 3.713845D+00
MO Center= 1.9D+00, -1.1D+00, -2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.827098 2 C s 78 -4.733540 4 C s
198 -4.257144 8 C s 111 -3.358092 5 C s
165 3.367357 7 C s 107 3.285165 5 C s
40 3.263385 2 C px 195 -2.669287 8 C px
112 2.608665 5 C px 82 2.467306 4 C s
Vector 229 Occ=0.000000D+00 E= 3.750672D+00
MO Center= 1.9D+00, -4.6D-01, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.959549 5 C dxz 117 -0.949030 5 C dxz
51 0.923511 2 C dyz 57 -0.853951 2 C dyz
81 0.781228 4 C pz 177 -0.748101 7 C dyz
96 -0.718932 4 C dyz 90 0.660132 4 C dyz
183 0.596557 7 C dyz 139 -0.505207 6 C pz
Vector 230 Occ=0.000000D+00 E= 3.769338D+00
MO Center= 1.9D+00, -1.1D+00, -2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.113388 2 C dxz 212 -1.022896 8 C dyz
206 0.902898 8 C dyz 49 -0.891107 2 C dxz
197 -0.810858 8 C pz 152 -0.777715 6 C dxz
125 0.761349 5 C dyz 119 -0.723301 5 C dyz
42 0.698829 2 C pz 146 0.667664 6 C dxz
Vector 231 Occ=0.000000D+00 E= 3.783007D+00
MO Center= 1.8D+00, -7.5D-01, -2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.996197 4 C dyz 226 0.943604 9 S s
78 0.931857 4 C s 175 -0.914912 7 C dxz
262 -0.907637 11 H s 111 0.885143 5 C s
90 -0.830061 4 C dyz 43 -0.789585 2 C s
169 -0.740393 7 C s 181 0.734950 7 C dxz
Vector 232 Occ=0.000000D+00 E= 3.786456D+00
MO Center= 2.0D+00, -6.2D-01, -2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 4.752053 7 C s 136 -3.969115 6 C s
39 3.763347 2 C s 194 -3.756008 8 C s
107 3.462859 5 C s 169 -3.043146 7 C s
272 -2.617662 12 H s 132 2.539041 6 C s
262 -2.449266 11 H s 113 -2.411604 5 C py
Vector 233 Occ=0.000000D+00 E= 3.805666D+00
MO Center= 2.1D+00, -1.0D+00, -2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 10.134843 4 C s 39 -7.969577 2 C s
107 -6.755797 5 C s 165 -5.806170 7 C s
136 4.259679 6 C s 194 4.054211 8 C s
40 -3.729439 2 C px 161 3.576663 7 C s
80 -3.507501 4 C py 196 2.899835 8 C py
Vector 234 Occ=0.000000D+00 E= 3.817310D+00
MO Center= 2.4D+00, -9.1D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.048403 6 C dyz 154 -1.044057 6 C dyz
43 0.976112 2 C s 177 0.945261 7 C dyz
125 -0.925860 5 C dyz 60 0.919657 3 H s
119 0.843063 5 C dyz 183 -0.779001 7 C dyz
107 0.762904 5 C s 226 -0.758663 9 S s
Vector 235 Occ=0.000000D+00 E= 3.829860D+00
MO Center= 1.8D+00, -8.4D-01, -2.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.371248 5 C s 169 -4.847338 7 C s
78 -4.649741 4 C s 43 4.332430 2 C s
199 3.964717 8 C px 60 3.296563 3 H s
282 -3.132345 13 H s 35 -3.083556 2 C s
53 -2.844710 2 C dxx 211 2.749734 8 C dyy
Vector 236 Occ=0.000000D+00 E= 3.869278D+00
MO Center= 2.2D+00, -5.5D-01, -2.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.424554 2 C dxz 125 -1.314322 5 C dyz
152 1.288419 6 C dxz 96 1.143106 4 C dyz
78 1.096861 4 C s 219 1.036983 9 S s
183 1.006201 7 C dyz 94 -0.999996 4 C dxz
81 -0.962334 4 C pz 165 -0.948365 7 C s
Vector 237 Occ=0.000000D+00 E= 3.891847D+00
MO Center= 2.4D+00, -6.4D-01, -1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 16.700871 7 C s 194 -12.983076 8 C s
136 -10.718923 6 C s 78 -10.643619 4 C s
107 10.626768 5 C s 39 9.827402 2 C s
40 5.438411 2 C px 137 4.682052 6 C px
196 -4.195276 8 C py 167 4.029668 7 C py
Vector 238 Occ=0.000000D+00 E= 3.898836D+00
MO Center= 2.4D+00, -1.9D-01, -6.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.964062 7 C s 78 -4.934660 4 C s
107 4.233185 5 C s 43 3.765850 2 C s
82 3.531059 4 C s 209 -3.209871 8 C dxy
136 -3.038033 6 C s 169 -3.027466 7 C s
39 2.676338 2 C s 194 -2.670442 8 C s
Vector 239 Occ=0.000000D+00 E= 3.929123D+00
MO Center= 2.8D+00, 4.6D-01, 1.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 6.509771 4 C s 165 -6.074433 7 C s
107 -5.548073 5 C s 136 3.692615 6 C s
39 -3.392673 2 C s 194 3.103557 8 C s
219 -3.030192 9 S s 43 2.976077 2 C s
112 2.929122 5 C px 108 2.559460 5 C px
Vector 240 Occ=0.000000D+00 E= 3.943525D+00
MO Center= 2.5D+00, -2.2D-01, -1.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.723762 6 C s 107 -5.027254 5 C s
165 -4.891237 7 C s 194 3.808796 8 C s
198 -3.209726 8 C s 219 -3.043265 9 S s
109 3.016277 5 C py 78 2.830757 4 C s
39 -2.811094 2 C s 43 2.665386 2 C s
Vector 241 Occ=0.000000D+00 E= 3.957649D+00
MO Center= 2.9D+00, 8.1D-01, 2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.022471 6 C s 109 2.556744 5 C py
107 -2.433070 5 C s 194 2.268860 8 C s
138 2.254641 6 C py 219 -2.262160 9 S s
198 -1.988712 8 C s 165 -1.923830 7 C s
108 -1.864897 5 C px 82 1.690195 4 C s
Vector 242 Occ=0.000000D+00 E= 3.976933D+00
MO Center= 2.4D+00, -8.5D-02, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.608677 8 C s 219 3.426753 9 S s
136 2.890078 6 C s 43 2.614525 2 C s
111 -2.568038 5 C s 41 -2.443126 2 C py
108 -2.268909 5 C px 82 -2.160928 4 C s
218 2.108244 9 S s 170 1.962719 7 C px
Vector 243 Occ=0.000000D+00 E= 4.057861D+00
MO Center= 3.1D+00, 1.2D+00, 3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.550831 7 C s 39 3.096458 2 C s
109 -3.109842 5 C py 78 -2.878138 4 C s
136 -2.887739 6 C s 80 2.758367 4 C py
194 -2.716142 8 C s 107 2.631644 5 C s
111 -2.628354 5 C s 140 -2.621865 6 C s
Vector 244 Occ=0.000000D+00 E= 4.076489D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 1.209423 10 H pz 260 -0.642192 10 H pz
26 -0.323011 1 O dxz 255 0.194834 10 H px
256 0.156323 10 H py 5 -0.154694 1 O pz
9 0.147139 1 O pz 17 0.125313 1 O pz
258 -0.103455 10 H px 259 -0.083006 10 H py
Vector 245 Occ=0.000000D+00 E= 4.076490D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.224514 10 H py 259 -0.650205 10 H py
25 -0.335470 1 O dxy 257 -0.159892 10 H pz
4 -0.156625 1 O py 8 0.148975 1 O py
16 0.126877 1 O py 260 0.084901 10 H pz
19 0.065407 1 O dxy 28 0.051548 1 O dyz
Vector 246 Occ=0.000000D+00 E= 4.079536D+00
MO Center= 2.1D+00, -4.7D-01, -1.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 5.151357 6 C s 45 4.678767 2 C py
199 -4.534077 8 C px 82 -4.172507 4 C s
138 3.495535 6 C py 54 -3.315635 2 C dxy
170 -3.185770 7 C px 142 -2.838925 6 C py
108 -2.710520 5 C px 83 2.656463 4 C px
Vector 247 Occ=0.000000D+00 E= 4.137724D+00
MO Center= 5.1D-01, -7.2D-01, -1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.532173 4 C dxy 165 1.312110 7 C s
136 -1.082442 6 C s 107 1.048972 5 C s
43 0.913054 2 C s 122 0.856339 5 C dxy
262 0.839211 11 H s 65 0.821672 3 H pz
53 0.772645 2 C dxx 55 -0.762424 2 C dxz
Vector 248 Occ=0.000000D+00 E= 4.146593D+00
MO Center= 1.5D+00, -7.1D-01, -2.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.245778 4 C dxy 165 4.615355 7 C s
53 3.780834 2 C dxx 60 -3.777391 3 H s
262 3.746174 11 H s 209 -3.664811 8 C dxy
56 -3.628923 2 C dyy 107 3.563717 5 C s
136 -3.470260 6 C s 43 3.087504 2 C s
Vector 249 Occ=0.000000D+00 E= 4.177927D+00
MO Center= 1.4D+00, -1.8D-01, -2.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.840496 11 H pz 96 0.781542 4 C dyz
270 -0.776359 11 H pz 90 -0.690405 4 C dyz
287 -0.581311 13 H pz 94 -0.500370 4 C dxz
290 0.478913 13 H pz 277 -0.475744 12 H pz
206 -0.446480 8 C dyz 88 0.428851 4 C dxz
Vector 250 Occ=0.000000D+00 E= 4.199909D+00
MO Center= 3.5D+00, -7.2D-01, -4.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 1.023387 12 H pz 280 -0.895209 12 H pz
152 0.816321 6 C dxz 146 -0.774192 6 C dxz
139 0.469055 6 C pz 212 0.412109 8 C dyz
206 -0.358566 8 C dyz 287 -0.342490 13 H pz
198 -0.332083 8 C s 290 0.325450 13 H pz
Vector 251 Occ=0.000000D+00 E= 4.205512D+00
MO Center= 4.7D-01, -1.4D+00, -1.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.790819 13 H pz 65 -0.739431 3 H pz
290 -0.714157 13 H pz 55 0.710095 2 C dxz
68 0.711743 3 H pz 42 -0.551818 2 C pz
49 -0.554119 2 C dxz 212 -0.547129 8 C dyz
197 0.525643 8 C pz 111 -0.495856 5 C s
Vector 252 Occ=0.000000D+00 E= 4.254671D+00
MO Center= 1.7D+00, -6.9D-01, -2.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -3.985588 6 C s 194 -3.787899 8 C s
39 3.626262 2 C s 211 3.174611 8 C dyy
53 -3.060039 2 C dxx 60 2.901968 3 H s
165 2.838915 7 C s 35 -2.662670 2 C s
169 -2.657346 7 C s 190 2.597863 8 C s
Vector 253 Occ=0.000000D+00 E= 4.271544D+00
MO Center= 1.6D+00, -4.4D-01, -2.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.505997 2 C s 136 -3.925266 6 C s
53 -3.821032 2 C dxx 60 3.803624 3 H s
107 3.051062 5 C s 35 -2.715190 2 C s
78 -2.208744 4 C s 194 -2.204369 8 C s
95 1.777413 4 C dyy 165 1.632245 7 C s
Vector 254 Occ=0.000000D+00 E= 4.279867D+00
MO Center= 1.8D+00, -9.9D-01, -2.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 4.521841 4 C s 282 -3.721007 13 H s
194 -3.127670 8 C s 111 3.050795 5 C s
190 2.928339 8 C s 211 2.828600 8 C dyy
107 -2.538890 5 C s 198 2.317325 8 C s
108 2.272407 5 C px 138 -2.277311 6 C py
Vector 255 Occ=0.000000D+00 E= 4.315560D+00
MO Center= 2.2D+00, -4.1D-01, -2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 10.741420 4 C s 39 -8.008142 2 C s
107 -6.277018 5 C s 194 4.678563 8 C s
272 -4.235579 12 H s 74 -4.174413 4 C s
53 4.077528 2 C dxx 60 -3.608829 3 H s
165 -3.582788 7 C s 262 3.551575 11 H s
Vector 256 Occ=0.000000D+00 E= 4.359337D+00
MO Center= 3.1D+00, 1.4D+00, 4.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.013441 5 C s 165 5.006079 7 C s
219 -4.994492 9 S s 78 -4.701119 4 C s
218 -4.306780 9 S s 169 -4.165811 7 C s
39 4.054491 2 C s 194 -3.166188 8 C s
43 -2.888581 2 C s 74 2.853589 4 C s
Vector 257 Occ=0.000000D+00 E= 4.411058D+00
MO Center= 2.6D+00, -8.2D-02, -3.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 7.958150 5 C s 78 -4.887840 4 C s
136 -3.884214 6 C s 74 3.450803 4 C s
198 3.462438 8 C s 79 -3.233803 4 C px
132 3.007794 6 C s 95 2.883666 4 C dyy
124 -2.876760 5 C dyy 121 -2.500016 5 C dxx
Vector 258 Occ=0.000000D+00 E= 4.425219D+00
MO Center= 1.8D+00, -9.0D-01, -2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.584972 8 C s 39 -4.257362 2 C s
112 -3.609647 5 C px 140 -3.240721 6 C s
142 3.238131 6 C py 107 -3.043318 5 C s
219 2.630646 9 S s 136 2.363743 6 C s
93 -2.349391 4 C dxy 113 -2.333220 5 C py
Vector 259 Occ=0.000000D+00 E= 4.478482D+00
MO Center= -1.5D+01, -4.8D-01, 1.9D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 1.306552 10 H s 255 1.256415 10 H px
252 -0.947707 10 H s 24 0.810104 1 O dxx
11 0.621551 1 O px 14 -0.617003 1 O s
258 -0.571990 10 H px 3 0.498103 1 O px
15 -0.466362 1 O px 26 -0.303703 1 O dxz
Vector 260 Occ=0.000000D+00 E= 4.478734D+00
MO Center= 1.2D+00, 5.1D-03, -1.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.469087 2 C py 80 4.148429 4 C py
39 3.976477 2 C s 108 3.817486 5 C px
79 3.780718 4 C px 195 -3.797210 8 C px
136 -3.584655 6 C s 140 -3.492268 6 C s
138 -3.295085 6 C py 262 -3.259642 11 H s
Vector 261 Occ=0.000000D+00 E= 4.515704D+00
MO Center= 1.7D+00, -9.3D-01, -2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.497139 8 C s 194 -6.797706 8 C s
82 -6.186964 4 C s 39 4.963841 2 C s
169 -4.355556 7 C s 107 -4.163063 5 C s
111 4.162552 5 C s 165 3.507257 7 C s
262 -3.087125 11 H s 41 -3.020257 2 C py
Vector 262 Occ=0.000000D+00 E= 4.530040D+00
MO Center= 1.9D+00, -1.3D+00, -2.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.634023 7 C s 136 3.652426 6 C s
41 -3.320784 2 C py 199 -3.197095 8 C px
111 -3.143548 5 C s 196 -2.852099 8 C py
138 2.746184 6 C py 282 -2.600860 13 H s
109 2.568862 5 C py 195 2.418618 8 C px
Vector 263 Occ=0.000000D+00 E= 4.585174D+00
MO Center= 2.5D+00, -6.1D-01, -3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.407383 4 C dxy 43 -5.438521 2 C s
262 4.698414 11 H s 53 4.239149 2 C dxx
60 -4.190682 3 H s 209 -4.195350 8 C dxy
39 4.108410 2 C s 112 -3.649991 5 C px
122 3.467211 5 C dxy 165 -3.317348 7 C s
Vector 264 Occ=0.000000D+00 E= 4.642713D+00
MO Center= 1.7D+00, -4.8D-01, -2.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.549637 3 H s 53 -6.435762 2 C dxx
107 6.044680 5 C s 35 -4.649748 2 C s
262 -4.642567 11 H s 282 -4.470699 13 H s
74 4.263437 4 C s 43 4.113017 2 C s
122 3.942702 5 C dxy 95 3.837680 4 C dyy
Vector 265 Occ=0.000000D+00 E= 4.876790D+00
MO Center= 1.3D+00, -7.0D-01, -2.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 3.101450 12 H s 39 2.774990 2 C s
113 -2.730018 5 C py 136 -2.593234 6 C s
198 2.443914 8 C s 226 2.260934 9 S s
150 -2.178015 6 C dxx 169 -1.927923 7 C s
78 1.795687 4 C s 84 1.775383 4 C py
Vector 266 Occ=0.000000D+00 E= 4.972316D+00
MO Center= 1.9D+00, -1.1D+00, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.474403 8 C dxy 262 3.197575 11 H s
282 -2.994126 13 H s 93 2.613984 4 C dxy
165 2.305369 7 C s 194 2.182839 8 C s
107 -2.087032 5 C s 103 1.871901 5 C s
124 1.683681 5 C dyy 95 -1.616111 4 C dyy
Vector 267 Occ=0.000000D+00 E= 5.120217D+00
MO Center= 2.1D+00, -6.9D-01, -3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.041511 8 C s 112 -3.134334 5 C px
113 -2.991081 5 C py 226 2.985303 9 S s
82 -2.947124 4 C s 111 2.816507 5 C s
93 -2.599693 4 C dxy 43 -2.520842 2 C s
169 -2.459492 7 C s 122 -2.381897 5 C dxy
Vector 268 Occ=0.000000D+00 E= 5.263711D+00
MO Center= 1.3D+00, -5.4D-01, -2.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.473543 4 C py 169 1.403791 7 C s
37 1.375690 2 C py 199 -1.355954 8 C px
192 1.316002 8 C py 134 1.285912 6 C py
54 1.265369 2 C dxy 111 -1.224436 5 C s
104 -1.211252 5 C px 200 -1.214252 8 C py
Vector 269 Occ=0.000000D+00 E= 5.266517D+00
MO Center= 3.1D+00, -9.8D-01, -3.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -2.821609 8 C s 43 2.720605 2 C s
141 -2.446143 6 C px 112 1.881779 5 C px
111 -1.870152 5 C s 133 1.705279 6 C px
162 1.642829 7 C px 273 1.532665 12 H s
274 1.485933 12 H s 191 1.412763 8 C px
Vector 270 Occ=0.000000D+00 E= 5.340629D+00
MO Center= 6.3D-01, -8.4D-01, -1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.016690 2 C dxx 95 -2.976084 4 C dyy
262 2.893594 11 H s 60 -2.875185 3 H s
93 2.873692 4 C dxy 35 2.842360 2 C s
211 -2.122322 8 C dyy 44 -1.924552 2 C px
74 -1.902539 4 C s 169 1.793887 7 C s
Vector 271 Occ=0.000000D+00 E= 5.347534D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.487022 1 O pz 5 -1.247675 1 O pz
13 -0.851082 1 O pz 17 0.281454 1 O pz
7 0.236261 1 O px 3 -0.198234 1 O px
257 -0.197435 10 H pz 260 0.135950 10 H pz
11 -0.135228 1 O px 8 0.077716 1 O py
Vector 272 Occ=0.000000D+00 E= 5.347534D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.505065 1 O py 4 -1.262814 1 O py
12 -0.861410 1 O py 16 0.284870 1 O py
256 -0.199831 10 H py 259 0.137599 10 H py
9 -0.083449 1 O pz 5 0.070017 1 O pz
13 0.047761 1 O pz 19 -0.033707 1 O dxy
Vector 273 Occ=0.000000D+00 E= 5.412930D+00
MO Center= 1.9D+00, -7.2D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.665878 2 C dxy 37 2.546285 2 C py
104 2.117390 5 C px 75 2.091718 4 C px
134 -1.970979 6 C py 191 -1.756508 8 C px
82 1.711603 4 C s 140 -1.713967 6 C s
151 1.714934 6 C dxy 45 -1.689154 2 C py
Vector 274 Occ=0.000000D+00 E= 6.230701D+00
MO Center= -1.5D+01, -4.6D-01, 1.9D+00, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -2.108876 10 H s 7 2.002499 1 O px
24 1.331586 1 O dxx 3 -1.216604 1 O px
255 0.902628 10 H px 10 0.878844 1 O s
258 0.808399 10 H px 11 0.626389 1 O px
251 -0.569872 10 H s 26 -0.435751 1 O dxz
Vector 275 Occ=0.000000D+00 E= 7.107213D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.351083 1 O dyz 21 -0.696026 1 O dyy
23 0.673799 1 O dzz 28 -0.621094 1 O dyz
27 0.319964 1 O dyy 29 -0.309746 1 O dzz
20 0.250935 1 O dxz 19 0.172596 1 O dxy
26 -0.115355 1 O dxz 25 -0.079342 1 O dxy
Vector 276 Occ=0.000000D+00 E= 7.107213D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.369672 1 O dyz 21 0.680470 1 O dyy
23 -0.670621 1 O dzz 28 -0.629640 1 O dyz
27 -0.312812 1 O dyy 29 0.308285 1 O dzz
19 0.254691 1 O dxy 20 -0.171691 1 O dxz
25 -0.117081 1 O dxy 26 0.078926 1 O dxz
Vector 277 Occ=0.000000D+00 E= 7.259848D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.866080 1 O dxz 26 -1.070996 1 O dxz
18 0.308990 1 O dxx 23 -0.301333 1 O dzz
260 0.270564 10 H pz 19 0.257295 1 O dxy
24 -0.177339 1 O dxx 29 0.172944 1 O dzz
13 -0.162756 1 O pz 25 -0.147669 1 O dxy
Vector 278 Occ=0.000000D+00 E= 7.259849D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.938310 1 O dxy 25 -1.112451 1 O dxy
22 -0.297291 1 O dyz 20 -0.273658 1 O dxz
259 0.273953 10 H py 28 0.170625 1 O dyz
12 -0.164794 1 O py 26 0.157060 1 O dxz
21 -0.055751 1 O dyy 23 0.042747 1 O dzz
Vector 279 Occ=0.000000D+00 E= 7.763704D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.552856 1 O s 252 -2.098481 10 H s
11 1.431403 1 O px 18 -1.158966 1 O dxx
258 1.049907 10 H px 24 0.736849 1 O dxx
27 -0.613000 1 O dyy 29 -0.580656 1 O dzz
21 0.566702 1 O dyy 20 0.543620 1 O dxz
Vector 280 Occ=0.000000D+00 E= 8.773786D+00
MO Center= 1.9D+00, -4.6D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.493738 4 C s 103 3.359542 5 C s
35 3.223407 2 C s 107 2.824475 5 C s
132 2.675824 6 C s 190 2.450611 8 C s
78 2.409425 4 C s 161 2.261700 7 C s
39 2.041954 2 C s 89 -1.586438 4 C dyy
Vector 281 Occ=0.000000D+00 E= 8.909525D+00
MO Center= 1.9D+00, -7.8D-01, -2.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.879261 5 C s 190 -3.738313 8 C s
107 3.710805 5 C s 35 -3.391495 2 C s
194 -3.325540 8 C s 132 2.610248 6 C s
39 -2.533914 2 C s 120 -1.835505 5 C dzz
115 -1.813865 5 C dxx 118 -1.796099 5 C dyy
Vector 282 Occ=0.000000D+00 E= 8.918722D+00
MO Center= 2.2D+00, -1.0D+00, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.640449 7 C s 74 -3.642180 4 C s
132 3.058918 6 C s 136 2.965500 6 C s
39 -2.430633 2 C s 165 2.236392 7 C s
35 -2.073352 2 C s 78 -1.954848 4 C s
194 1.928611 8 C s 173 -1.872240 7 C dxx
Vector 283 Occ=0.000000D+00 E= 9.131888D+00
MO Center= 1.9D+00, -6.0D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 8.245608 7 C s 78 -6.815886 4 C s
165 -4.299639 7 C s 39 4.046307 2 C s
107 3.462776 5 C s 161 -3.416269 7 C s
74 -3.309935 4 C s 43 -3.249248 2 C s
111 -3.246884 5 C s 82 2.964360 4 C s
Vector 284 Occ=0.000000D+00 E= 9.160480D+00
MO Center= 2.1D+00, -8.3D-01, -3.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.801345 2 C s 111 -6.798793 5 C s
198 -6.373430 8 C s 136 -5.490932 6 C s
194 5.075328 8 C s 107 4.955337 5 C s
39 -4.459972 2 C s 112 3.710520 5 C px
132 -3.044076 6 C s 140 2.996728 6 C s
Vector 285 Occ=0.000000D+00 E= 9.248521D+00
MO Center= 2.1D+00, -1.1D+00, -3.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.903307 7 C s 194 -6.375068 8 C s
136 -6.084933 6 C s 39 5.751937 2 C s
78 -5.316665 4 C s 107 5.198832 5 C s
198 3.398680 8 C s 161 2.956533 7 C s
169 -2.881711 7 C s 190 -2.434660 8 C s
Vector 286 Occ=0.000000D+00 E= 1.252366D+01
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 5.266642 9 S s 219 4.387588 9 S s
216 -3.193630 9 S s 198 2.748988 8 C s
239 -2.512189 9 S dxx 242 -2.511218 9 S dyy
244 -2.512638 9 S dzz 113 -2.388402 5 C py
112 -2.073669 5 C px 250 -2.032153 9 S dzz
Vector 287 Occ=0.000000D+00 E= 1.756496D+01
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.647261 4 C s 108 1.249372 5 C px
223 -1.240998 9 S px 82 -1.226710 4 C s
220 1.085126 9 S px 43 -1.019439 2 C s
198 0.976209 8 C s 230 0.893479 9 S px
79 0.862439 4 C px 45 0.805632 2 C py
Vector 288 Occ=0.000000D+00 E= 1.760941D+01
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.389477 9 S pz 222 -1.211054 9 S pz
232 -1.027042 9 S pz 235 0.944949 9 S pz
226 0.839931 9 S s 113 -0.507659 5 C py
136 -0.436637 6 C s 238 -0.418613 9 S pz
292 -0.411088 14 H s 112 -0.331002 5 C px
Vector 289 Occ=0.000000D+00 E= 1.773797D+01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.116140 1 O s 10 4.343089 1 O s
21 -3.292196 1 O dyy 23 -3.291641 1 O dzz
18 -3.269047 1 O dxx 27 -2.371103 1 O dyy
29 -2.370225 1 O dzz 24 -2.334474 1 O dxx
2 -1.983115 1 O s 14 -1.087621 1 O s
Vector 290 Occ=0.000000D+00 E= 1.791660D+01
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.747164 4 C s 136 2.735595 6 C s
107 -2.490035 5 C s 198 -2.307888 8 C s
109 2.078592 5 C py 165 -1.891591 7 C s
39 -1.610008 2 C s 137 -1.336753 6 C px
234 1.318450 9 S py 224 1.278007 9 S py
Vector 291 Occ=0.000000D+00 E= 3.454578D+01
MO Center= 2.1D+00, -9.1D-01, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 3.389657 7 C s 78 3.247345 4 C s
169 -2.883181 7 C s 165 2.831343 7 C s
35 2.735284 2 C s 74 2.403782 4 C s
132 2.407230 6 C s 136 2.295031 6 C s
157 -2.282192 7 C s 103 2.124057 5 C s
Vector 292 Occ=0.000000D+00 E= 3.572660D+01
MO Center= 1.9D+00, -1.3D+00, -2.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.551705 8 C s 39 3.716853 2 C s
35 3.526566 2 C s 136 -3.403364 6 C s
169 3.386250 7 C s 190 3.245122 8 C s
132 -3.036411 6 C s 165 -2.893621 7 C s
198 -2.692192 8 C s 31 -2.466909 2 C s
Vector 293 Occ=0.000000D+00 E= 3.586354D+01
MO Center= 2.2D+00, -1.3D+00, -3.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.917965 2 C s 43 -5.784558 2 C s
169 5.387982 7 C s 194 -4.356848 8 C s
161 -4.052375 7 C s 165 -4.017713 7 C s
136 3.943682 6 C s 112 -3.369333 5 C px
140 -3.311947 6 C s 142 3.192853 6 C py
Vector 294 Occ=0.000000D+00 E= 3.591391D+01
MO Center= 1.7D+00, -2.6D-01, -2.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.530457 7 C s 78 -6.650505 4 C s
74 -4.407250 4 C s 136 4.187468 6 C s
194 4.053180 8 C s 82 3.630769 4 C s
70 3.598965 4 C s 198 -3.190340 8 C s
43 -3.153545 2 C s 142 3.123586 6 C py
Vector 295 Occ=0.000000D+00 E= 3.624878D+01
MO Center= 1.8D+00, -7.2D-01, -2.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.139767 5 C s 198 7.758427 8 C s
39 5.936449 2 C s 194 -5.926509 8 C s
43 -5.775385 2 C s 107 -5.778148 5 C s
169 -3.582445 7 C s 165 3.559817 7 C s
82 -3.399815 4 C s 112 -3.318992 5 C px
Vector 296 Occ=0.000000D+00 E= 3.644813D+01
MO Center= 2.5D+00, -2.2D-01, -3.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 7.836807 5 C s 136 -7.158035 6 C s
78 -5.460545 4 C s 165 4.137368 7 C s
103 3.797838 5 C s 99 -2.996381 5 C s
194 -3.004798 8 C s 39 2.956787 2 C s
43 2.745970 2 C s 74 -2.694195 4 C s
Vector 297 Occ=0.000000D+00 E= 6.569001D+01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.409439 1 O s 2 -4.189471 1 O s
10 4.014448 1 O s 1 2.680976 1 O s
21 -2.195424 1 O dyy 23 -2.195081 1 O dzz
18 -2.181098 1 O dxx 27 -1.993932 1 O dyy
29 -1.993562 1 O dzz 24 -1.978507 1 O dxx
Vector 298 Occ=0.000000D+00 E= 1.947933D+02
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.950404 9 S s 216 -1.742347 9 S s
214 -1.553817 9 S s 218 1.200959 9 S s
219 1.024864 9 S s 217 0.837844 9 S s
198 0.658295 8 C s 239 -0.606936 9 S dxx
242 -0.606583 9 S dyy 244 -0.607542 9 S dzz
center of mass
--------------
x = 0.07762876 y = 0.01739427 z = -0.02645478
moments of inertia (a.u.)
------------------
1269.047745501923 -840.426803558383 2177.308028914240
-840.426803558383 17291.434757376155 93.346237716581
2177.308028914240 93.346237716581 17987.851617229586
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -2.000000 -34.000000 -34.000000 66.000000
1 1 0 0 23.953105 11.994204 11.994204 -0.035303
1 0 1 0 2.933734 1.501098 1.501098 -0.068461
1 0 0 1 -2.880580 -1.403500 -1.403500 -0.073579
2 2 0 0 -946.280170 -4940.165979 -4940.165979 8934.051787
2 1 1 0 -13.316602 -227.024367 -227.024367 440.732132
2 1 0 1 117.618229 626.167077 626.167077 -1134.715925
2 0 2 0 -68.513438 -295.343255 -295.343255 522.173071
2 0 1 1 3.485163 23.510322 23.510322 -43.535481
2 0 0 2 -64.124941 -107.626199 -107.626199 151.127457
Line search:
step= 1.00 grad=-5.6D-05 hess= 5.0D-05 energy= -705.702615 mode=downhill
new step= 0.56 predicted energy= -705.702625
--------
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 O 8.0000 -15.35896601 -0.45592150 1.98359714
2 C 6.0000 0.63574695 -0.84180219 -0.18737525
3 H 1.0000 -0.44748567 -0.90842783 -0.11244456
4 C 6.0000 1.24333758 0.41000982 -0.24282859
5 C 6.0000 2.63316876 0.45267964 -0.34013758
6 C 6.0000 3.38627062 -0.72497935 -0.39549621
7 C 6.0000 2.82136359 -2.01922183 -0.33983880
8 C 6.0000 1.41394696 -2.00123370 -0.23473261
9 S 16.0000 3.45706862 2.07855248 -0.44726309
10 H 1.0000 -14.40782194 -0.48349354 1.83252023
11 H 1.0000 0.66604517 1.32434845 -0.21109013
12 H 1.0000 4.46487043 -0.60822861 -0.48559704
13 H 1.0000 0.86952506 -2.94576670 -0.19298228
14 H 1.0000 3.58250601 2.32272752 0.86974525
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
S 31.972070
Effective nuclear repulsion energy (a.u.) 325.2046907559
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0528828875 -0.0692750155 -0.0561914734
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O1S1 charge=-2 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 : 14
No. of electrons : 68
Alpha electrons : 34
Beta electrons : 34
Charge : -2
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: 300
number of shells: 128
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 8.0 434
C 0.70 49 16.0 434
H 0.35 45 17.0 434
S 1.00 88 17.0 590
Grid pruning is: on
Number of quadrature shells: 701
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.43680E-06
Largest S eigenvalue : 4.91034E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
1.44D-06 4.91D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O1S1 charge=-2 mult=1
Time after variat. SCF: 1577.2
Time prior to 1st pass: 1577.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251002
Stack Space remaining (MW): 62.26 62257284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -705.7026213473 -1.03D+03 8.57D-05 4.03D-05 1601.6
d= 0,ls=0.0,diis 2 -705.7026249131 -3.57D-06 1.51D-05 8.31D-06 1626.2
d= 0,ls=0.0,diis 3 -705.7026239660 9.47D-07 7.68D-06 1.88D-05 1650.8
Total DFT energy = -705.702623965953
One electron energy = -1626.387197145180
Coulomb energy = 664.928484163225
Exchange-Corr. energy = -69.448601739913
Nuclear repulsion energy = 325.204690755916
Numeric. integr. density = 68.000007548190
Total iterative time = 73.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-8.868020D+01
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.654154 9 S s 214 0.410929 9 S s
Vector 2 Occ=2.000000D+00 E=-1.873617D+01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552631 1 O s 2 0.463936 1 O s
Vector 3 Occ=2.000000D+00 E=-1.001681D+01
MO Center= 2.6D+00, 4.5D-01, -3.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.565216 5 C s 99 0.452732 5 C s
107 0.063557 5 C s 111 -0.038452 5 C s
103 0.033567 5 C s
Vector 4 Occ=2.000000D+00 E=-9.988413D+00
MO Center= 1.2D+00, 4.0D-01, -2.4D-01, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.563280 4 C s 70 0.451343 4 C s
78 0.053486 4 C s 30 0.045517 2 C s
169 -0.043280 7 C s 31 0.036557 2 C s
74 0.035450 4 C s
Vector 5 Occ=2.000000D+00 E=-9.984828D+00
MO Center= 6.4D-01, -8.3D-01, -1.9D-01, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.563251 2 C s 31 0.451351 2 C s
39 0.060213 2 C s 69 -0.045637 4 C s
43 -0.039159 2 C s 70 -0.036486 4 C s
35 0.034146 2 C s 198 0.025383 8 C s
Vector 6 Occ=2.000000D+00 E=-9.969810D+00
MO Center= 3.4D+00, -7.2D-01, -4.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565158 6 C s 128 0.452908 6 C s
136 0.063036 6 C s 43 -0.032178 2 C s
132 0.031999 6 C s 140 -0.026117 6 C s
Vector 7 Occ=2.000000D+00 E=-9.966731D+00
MO Center= 1.4D+00, -2.0D+00, -2.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565102 8 C s 186 0.452861 8 C s
194 0.064689 8 C s 198 -0.043297 8 C s
111 -0.034931 5 C s 190 0.032165 8 C s
Vector 8 Occ=2.000000D+00 E=-9.920904D+00
MO Center= 2.8D+00, -2.0D+00, -3.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.565173 7 C s 157 0.453298 7 C s
169 -0.057879 7 C s 165 0.043397 7 C s
161 0.037637 7 C s
Vector 9 Occ=2.000000D+00 E=-7.766283D+00
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.589715 9 S s 216 0.521151 9 S s
215 -0.320506 9 S s 214 -0.119587 9 S s
218 0.027950 9 S s
Vector 10 Occ=2.000000D+00 E=-5.729871D+00
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.513636 9 S pz 224 0.433591 9 S py
222 0.274369 9 S pz 221 0.231686 9 S py
223 0.219424 9 S px 220 0.117246 9 S px
232 0.044237 9 S pz 231 0.038092 9 S py
Vector 11 Occ=2.000000D+00 E=-5.726378D+00
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -0.486096 9 S pz 224 0.459513 9 S py
222 -0.259771 9 S pz 221 0.245645 9 S py
223 0.229257 9 S px 220 0.122558 9 S px
232 -0.041534 9 S pz 231 0.040099 9 S py
Vector 12 Occ=2.000000D+00 E=-5.720468D+00
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.632126 9 S px 220 0.338029 9 S px
224 -0.317511 9 S py 221 -0.169789 9 S py
230 0.052987 9 S px 231 -0.026630 9 S py
Vector 13 Occ=2.000000D+00 E=-6.603128D-01
MO Center= 2.1D+00, -8.0D-02, -2.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.275445 5 C s 74 0.241662 4 C s
35 0.193218 2 C s 132 0.183434 6 C s
218 0.181361 9 S s 190 0.155455 8 C s
107 0.105694 5 C s 99 -0.101184 5 C s
161 0.100409 7 C s 217 -0.100491 9 S s
Vector 14 Occ=2.000000D+00 E=-5.875233D-01
MO Center= 2.4D+00, 5.1D-01, -2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.429365 9 S s 217 -0.232604 9 S s
35 -0.225153 2 C s 219 0.195077 9 S s
190 -0.190805 8 C s 103 0.155413 5 C s
216 -0.143424 9 S s 161 -0.100861 7 C s
194 -0.093848 8 C s 31 0.082239 2 C s
Vector 15 Occ=2.000000D+00 E=-5.616810D-01
MO Center= -1.5D+01, -4.6D-01, 1.9D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.541080 1 O s 10 0.367014 1 O s
2 -0.182448 1 O s 251 0.119366 10 H s
1 -0.118590 1 O s 252 0.088120 10 H s
7 0.078996 1 O px 3 0.051140 1 O px
11 0.037186 1 O px
Vector 16 Occ=2.000000D+00 E=-5.332477D-01
MO Center= 2.3D+00, -6.0D-01, -3.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.304512 6 C s 74 -0.237500 4 C s
161 0.236025 7 C s 35 -0.175927 2 C s
136 0.119019 6 C s 128 -0.112646 6 C s
78 -0.100692 4 C s 218 -0.092890 9 S s
70 0.087696 4 C s 157 -0.085688 7 C s
Vector 17 Occ=2.000000D+00 E=-5.093030D-01
MO Center= 2.2D+00, 5.6D-02, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.359823 9 S s 190 0.261186 8 C s
217 -0.191377 9 S s 74 -0.189118 4 C s
103 -0.184212 5 C s 219 0.174129 9 S s
35 0.118819 2 C s 216 -0.117531 9 S s
132 -0.116443 6 C s 194 0.102044 8 C s
Vector 18 Occ=2.000000D+00 E=-3.976514D-01
MO Center= 1.9D+00, -6.9D-01, -2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.238699 2 C s 132 0.200966 6 C s
161 -0.154148 7 C s 190 -0.154131 8 C s
104 0.125899 5 C px 74 -0.123181 4 C s
39 0.119297 2 C s 60 0.117150 3 H s
75 -0.095237 4 C px 136 0.092009 6 C s
Vector 19 Occ=2.000000D+00 E=-3.767759D-01
MO Center= 2.2D+00, -4.0D-01, -2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.250116 5 C s 161 -0.239580 7 C s
190 0.158464 8 C s 134 0.147240 6 C py
107 0.137189 5 C s 74 -0.136479 4 C s
37 -0.127546 2 C py 218 -0.123554 9 S s
75 0.113856 4 C px 191 -0.104996 8 C px
Vector 20 Occ=2.000000D+00 E=-3.143142D-01
MO Center= 1.7D+00, -1.5D-01, -2.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.171271 11 H s 76 0.169415 4 C py
36 -0.122498 2 C px 72 0.122533 4 C py
282 0.117329 13 H s 261 0.114724 11 H s
192 -0.112395 8 C py 272 0.109412 12 H s
133 0.099570 6 C px 105 0.093627 5 C py
Vector 21 Occ=2.000000D+00 E=-2.590753D-01
MO Center= 2.7D+00, 5.6D-01, -1.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 0.236505 9 S pz 292 0.179241 14 H s
234 0.142618 9 S py 232 0.136912 9 S pz
161 -0.126407 7 C s 218 -0.115564 9 S s
291 0.115761 14 H s 136 0.111947 6 C s
78 0.110959 4 C s 219 -0.109333 9 S s
Vector 22 Occ=2.000000D+00 E=-2.446019D-01
MO Center= 2.0D+00, -6.2D-01, -2.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.171750 2 C py 134 0.170210 6 C py
75 -0.168681 4 C px 104 0.165805 5 C px
162 -0.125240 7 C px 33 0.122125 2 C py
130 0.118419 6 C py 71 -0.117090 4 C px
100 0.117602 5 C px 191 0.116925 8 C px
Vector 23 Occ=2.000000D+00 E=-2.358649D-01
MO Center= 2.0D+00, -3.4D-01, -2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.209006 2 C px 235 -0.161208 9 S pz
60 -0.157249 3 H s 133 0.152882 6 C px
32 0.146634 2 C px 59 -0.125303 3 H s
103 -0.124076 5 C s 40 0.117974 2 C px
272 0.118447 12 H s 218 0.109576 9 S s
Vector 24 Occ=2.000000D+00 E=-1.958466D-01
MO Center= 2.2D+00, 9.1D-02, -3.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 0.202351 9 S py 192 -0.167373 8 C py
235 -0.163253 9 S pz 219 0.148112 9 S s
218 0.130909 9 S s 282 0.129368 13 H s
104 -0.124887 5 C px 188 -0.117529 8 C py
231 0.108260 9 S py 105 -0.103547 5 C py
Vector 25 Occ=2.000000D+00 E=-1.902335D-01
MO Center= 2.1D+00, 8.7D-02, -3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.164326 4 C py 133 -0.156216 6 C px
37 -0.137155 2 C py 105 -0.132919 5 C py
234 0.130467 9 S py 262 0.121760 11 H s
272 -0.119654 12 H s 261 0.118814 11 H s
72 0.114641 4 C py 129 -0.110820 6 C px
Vector 26 Occ=2.000000D+00 E=-1.612321D-01
MO Center= 2.1D+00, -9.8D-02, -3.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.165588 4 C pz 38 0.161486 2 C pz
235 -0.153933 9 S pz 219 0.142212 9 S s
106 0.136217 5 C pz 193 0.130818 8 C pz
292 -0.122346 14 H s 218 0.117729 9 S s
81 0.116787 4 C pz 135 0.116572 6 C pz
Vector 27 Occ=2.000000D+00 E=-1.299013D-01
MO Center= 2.4D+00, -8.5D-01, -3.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.183550 8 C s 191 0.168868 8 C px
234 0.167307 9 S py 162 -0.157767 7 C px
140 -0.151831 6 C s 142 0.143534 6 C py
133 0.136706 6 C px 111 -0.119645 5 C s
134 0.118869 6 C py 187 0.117831 8 C px
Vector 28 Occ=2.000000D+00 E=-8.396910D-02
MO Center= 3.4D+00, 2.0D+00, -4.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.499213 9 S px 140 0.441497 6 C s
142 -0.389883 6 C py 236 0.345380 9 S px
82 -0.343034 4 C s 45 0.307622 2 C py
199 -0.296229 8 C px 169 -0.277697 7 C s
170 -0.261821 7 C px 230 0.250457 9 S px
Vector 29 Occ=2.000000D+00 E=-6.250364D-02
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.327670 1 O px 10 -0.270059 1 O s
252 0.249640 10 H s 3 0.232021 1 O px
253 0.221113 10 H s 11 0.217876 1 O px
14 -0.211927 1 O s 6 -0.204913 1 O s
251 0.167873 10 H s 2 0.066766 1 O s
Vector 30 Occ=2.000000D+00 E=-5.925150D-02
MO Center= 2.0D+00, -5.5D-01, -2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 -0.212146 5 C pz 38 0.208114 2 C pz
110 -0.192988 5 C pz 135 -0.185123 6 C pz
42 0.183913 2 C pz 193 0.178860 8 C pz
139 -0.148082 6 C pz 197 0.144891 8 C pz
102 -0.139583 5 C pz 34 0.137798 2 C pz
Vector 31 Occ=2.000000D+00 E=-4.242827D-02
MO Center= 2.1D+00, -9.2D-01, -2.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.217600 4 C pz 164 -0.205888 7 C pz
81 0.201132 4 C pz 168 -0.161533 7 C pz
193 -0.159915 8 C pz 135 -0.157215 6 C pz
197 -0.145561 8 C pz 73 0.144682 4 C pz
139 -0.144606 6 C pz 160 -0.136810 7 C pz
Vector 32 Occ=2.000000D+00 E= 3.354949D-02
MO Center= 2.9D+00, -2.1D+00, -3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.548352 9 S s 43 -0.490922 2 C s
82 -0.375527 4 C s 112 -0.288890 5 C px
165 -0.275265 7 C s 199 -0.255741 8 C px
163 0.251425 7 C py 113 -0.246825 5 C py
161 -0.233111 7 C s 167 0.226215 7 C py
Vector 33 Occ=2.000000D+00 E= 7.560876D-02
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.395482 1 O pz 13 0.339204 1 O pz
5 0.272341 1 O pz 17 0.241320 1 O pz
8 0.069923 1 O py 7 0.064843 1 O px
12 0.059972 1 O py 11 0.055603 1 O px
4 0.048151 1 O py 3 0.044652 1 O px
Vector 34 Occ=2.000000D+00 E= 7.560920D-02
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.400594 1 O py 12 0.343586 1 O py
4 0.275861 1 O py 16 0.244428 1 O py
9 -0.070884 1 O pz 13 -0.060798 1 O pz
5 -0.048813 1 O pz 17 -0.043254 1 O pz
259 0.037151 10 H py
Vector 35 Occ=0.000000D+00 E= 1.233115D-01
MO Center= 3.4D+00, 2.8D+00, 9.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 7.487813 9 S s 111 5.483086 5 C s
169 -4.371268 7 C s 43 -3.835531 2 C s
113 -3.317623 5 C py 83 -3.107336 4 C px
112 -3.091467 5 C px 294 -2.801152 14 H s
198 2.608330 8 C s 264 -1.972194 11 H s
Vector 36 Occ=0.000000D+00 E= 1.384829D-01
MO Center= -6.1D-01, -2.1D-01, -4.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.782523 8 C s 62 -4.352273 3 H s
44 -3.555251 2 C px 113 -2.750950 5 C py
43 2.605523 2 C s 112 -2.604982 5 C px
142 2.449403 6 C py 264 -2.236441 11 H s
170 2.209618 7 C px 140 -1.964205 6 C s
Vector 37 Occ=0.000000D+00 E= 1.531893D-01
MO Center= 1.7D+00, -3.7D-02, -2.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 12.917468 7 C s 43 -6.113678 2 C s
264 6.126271 11 H s 84 -5.724467 4 C py
142 4.332100 6 C py 111 -4.116395 5 C s
284 -3.828727 13 H s 141 3.793721 6 C px
274 -3.714403 12 H s 112 -3.299103 5 C px
Vector 38 Occ=0.000000D+00 E= 1.561929D-01
MO Center= 3.2D+00, 1.4D+00, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.250269 9 S s 43 -3.148331 2 C s
228 -2.783523 9 S py 112 -2.663616 5 C px
113 -2.559647 5 C py 284 -2.414619 13 H s
84 -2.399468 4 C py 169 1.963890 7 C s
274 -1.708810 12 H s 200 -1.677764 8 C py
Vector 39 Occ=0.000000D+00 E= 1.593850D-01
MO Center= 4.2D+00, -4.0D-01, -7.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.876368 2 C s 111 -8.442639 5 C s
274 7.324325 12 H s 141 -7.076972 6 C px
198 -6.174547 8 C s 112 5.291276 5 C px
200 -4.391779 8 C py 284 -4.130720 13 H s
142 -3.788075 6 C py 199 -3.447713 8 C px
Vector 40 Occ=0.000000D+00 E= 1.726751D-01
MO Center= 3.2D-01, -9.6D-01, -1.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.662150 2 C s 62 8.262656 3 H s
44 8.142592 2 C px 112 7.913356 5 C px
198 -7.405557 8 C s 111 -7.293383 5 C s
284 -6.928190 13 H s 199 -6.731270 8 C px
140 6.161393 6 C s 142 -5.143292 6 C py
Vector 41 Occ=0.000000D+00 E= 1.803458D-01
MO Center= 2.0D+00, -4.0D-01, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
264 -2.474367 11 H s 62 2.371105 3 H s
44 2.079290 2 C px 111 -1.817094 5 C s
198 -1.673729 8 C s 84 1.600597 4 C py
294 1.606109 14 H s 140 1.522085 6 C s
284 -1.478239 13 H s 43 1.384493 2 C s
Vector 42 Occ=0.000000D+00 E= 1.852237D-01
MO Center= 2.6D+00, 1.1D+00, -8.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.127615 9 S s 113 -3.420507 5 C py
264 -3.376074 11 H s 274 -2.958299 12 H s
198 -2.689460 8 C s 62 2.573962 3 H s
82 2.269019 4 C s 43 -2.156279 2 C s
83 -2.078100 4 C px 141 1.992167 6 C px
Vector 43 Occ=0.000000D+00 E= 1.880380D-01
MO Center= 2.8D+00, 5.8D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.572393 9 S s 43 -2.414504 2 C s
112 -2.072821 5 C px 113 -2.033568 5 C py
294 -1.623237 14 H s 111 1.109764 5 C s
198 0.936796 8 C s 142 0.873315 6 C py
85 0.728585 4 C pz 141 0.614199 6 C px
Vector 44 Occ=0.000000D+00 E= 1.994402D-01
MO Center= -1.4D+01, -5.0D-01, 1.7D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 1.726455 10 H s 14 -1.144088 1 O s
10 0.536046 1 O s 15 -0.234965 1 O px
6 -0.181220 1 O s 258 0.076945 10 H px
27 -0.075208 1 O dyy 29 -0.074971 1 O dzz
24 -0.065446 1 O dxx 7 -0.061033 1 O px
Vector 45 Occ=0.000000D+00 E= 2.098015D-01
MO Center= 3.6D+00, 1.9D+00, -4.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 11.024565 4 C s 198 -7.209040 8 C s
45 -6.203688 2 C py 140 -5.891568 6 C s
43 5.598238 2 C s 200 -5.289057 8 C py
44 4.350919 2 C px 274 4.280223 12 H s
170 4.227707 7 C px 264 -4.083331 11 H s
Vector 46 Occ=0.000000D+00 E= 2.213164D-01
MO Center= 2.4D+00, 5.5D-01, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 19.888633 9 S s 112 -12.012994 5 C px
113 -11.661754 5 C py 43 -8.786776 2 C s
142 8.503598 6 C py 140 -7.306927 6 C s
169 6.645227 7 C s 111 -5.791013 5 C s
198 5.750932 8 C s 141 4.732146 6 C px
Vector 47 Occ=0.000000D+00 E= 2.268705D-01
MO Center= 1.1D+00, -7.3D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 15.455123 7 C s 198 -13.341375 8 C s
111 -11.827097 5 C s 82 10.017860 4 C s
113 4.853377 5 C py 171 3.450781 7 C py
226 -3.385042 9 S s 200 -3.168166 8 C py
84 -3.150749 4 C py 142 2.728780 6 C py
Vector 48 Occ=0.000000D+00 E= 2.304910D-01
MO Center= 2.3D+00, -1.2D+00, -6.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 28.408912 7 C s 198 -25.943819 8 C s
111 -19.681123 5 C s 82 17.975758 4 C s
84 -8.839565 4 C py 113 7.807496 5 C py
171 6.615055 7 C py 200 -6.185166 8 C py
142 4.700534 6 C py 45 -4.643686 2 C py
Vector 49 Occ=0.000000D+00 E= 2.404757D-01
MO Center= 3.5D+00, 2.2D+00, 4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 18.317774 9 S s 43 -10.835762 2 C s
111 9.833515 5 C s 169 -8.267029 7 C s
113 -7.884139 5 C py 112 -7.151449 5 C px
83 -5.745474 4 C px 294 -5.371311 14 H s
228 -3.628860 9 S py 82 -3.516591 4 C s
Vector 50 Occ=0.000000D+00 E= 2.468952D-01
MO Center= 2.7D+00, -9.9D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.569742 2 C s 112 1.969201 5 C px
226 -1.947686 9 S s 198 -1.582957 8 C s
85 -1.432081 4 C pz 140 1.237478 6 C s
113 1.205439 5 C py 82 1.181413 4 C s
44 0.891008 2 C px 142 -0.802980 6 C py
Vector 51 Occ=0.000000D+00 E= 2.515049D-01
MO Center= 5.9D-01, -1.3D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.555925 8 C s 43 7.660230 2 C s
84 4.848207 4 C py 264 -4.494775 11 H s
62 -4.360994 3 H s 199 4.326987 8 C px
44 -4.230580 2 C px 142 4.208616 6 C py
170 3.942366 7 C px 113 -3.885555 5 C py
Vector 52 Occ=0.000000D+00 E= 2.561108D-01
MO Center= 2.9D+00, 1.7D+00, -5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 23.519487 9 S s 113 -18.716707 5 C py
169 -16.938777 7 C s 198 14.183063 8 C s
82 -10.563977 4 C s 112 -8.566224 5 C px
84 8.379166 4 C py 228 -7.503027 9 S py
264 -6.796222 11 H s 227 -3.773345 9 S px
Vector 53 Occ=0.000000D+00 E= 2.618017D-01
MO Center= 6.3D-01, -7.0D-01, -9.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.913691 2 C s 111 -12.027087 5 C s
198 -11.254372 8 C s 140 10.957492 6 C s
44 10.615268 2 C px 112 9.669666 5 C px
62 9.039648 3 H s 142 -8.005904 6 C py
83 7.070309 4 C px 45 6.937877 2 C py
Vector 54 Occ=0.000000D+00 E= 2.679089D-01
MO Center= 2.1D+00, -2.8D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -7.192204 5 C s 43 6.618069 2 C s
198 -4.588932 8 C s 140 3.255933 6 C s
83 3.214027 4 C px 112 3.170556 5 C px
44 3.091149 2 C px 199 -2.640347 8 C px
142 -2.460562 6 C py 45 2.435880 2 C py
Vector 55 Occ=0.000000D+00 E= 2.736230D-01
MO Center= 1.2D+00, -1.7D+00, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -19.979590 5 C s 43 18.628828 2 C s
83 10.985711 4 C px 200 -9.422702 8 C py
198 -9.368349 8 C s 284 -9.393326 13 H s
199 -8.400552 8 C px 141 -6.862838 6 C px
112 6.466270 5 C px 264 5.684063 11 H s
Vector 56 Occ=0.000000D+00 E= 2.788381D-01
MO Center= 2.6D+00, 1.6D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.954966 2 C s 169 -23.717308 7 C s
198 -19.415320 8 C s 112 16.692331 5 C px
82 13.466818 4 C s 141 -13.158221 6 C px
84 11.558660 4 C py 142 -11.450334 6 C py
44 9.971865 2 C px 226 -9.842641 9 S s
Vector 57 Occ=0.000000D+00 E= 2.883716D-01
MO Center= 3.0D+00, -1.9D+00, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.802539 2 C s 111 -25.902372 5 C s
112 15.763773 5 C px 45 14.640221 2 C py
198 -13.343672 8 C s 83 12.703763 4 C px
141 -11.531782 6 C px 140 11.193748 6 C s
199 -10.425229 8 C px 142 -9.430602 6 C py
Vector 58 Occ=0.000000D+00 E= 2.918052D-01
MO Center= 1.7D+00, -1.2D+00, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.598829 5 C s 169 -3.526091 7 C s
45 -3.335566 2 C py 46 3.258211 2 C pz
83 -3.251551 4 C px 198 -3.041791 8 C s
82 2.862453 4 C s 85 -2.152800 4 C pz
201 -1.777513 8 C pz 43 -1.759833 2 C s
Vector 59 Occ=0.000000D+00 E= 2.988699D-01
MO Center= 2.0D+00, -1.9D+00, -5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.838524 8 C px 44 -5.122958 2 C px
140 -5.041614 6 C s 172 -4.816572 7 C pz
112 -4.666120 5 C px 201 4.346693 8 C pz
142 4.080552 6 C py 62 -3.782716 3 H s
284 3.555491 13 H s 141 3.338065 6 C px
Vector 60 Occ=0.000000D+00 E= 3.011164D-01
MO Center= 1.3D+00, -1.1D+00, -2.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.342877 2 C px 140 9.256049 6 C s
199 -8.745957 8 C px 62 7.859258 3 H s
112 6.991201 5 C px 284 -6.142775 13 H s
142 -5.934425 6 C py 264 -5.808974 11 H s
84 5.711205 4 C py 198 -5.164832 8 C s
Vector 61 Occ=0.000000D+00 E= 3.057960D-01
MO Center= 1.8D+00, -1.0D+00, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.534146 8 C px 44 -6.550140 2 C px
45 -6.187668 2 C py 169 -5.832258 7 C s
62 -5.685845 3 H s 284 5.511367 13 H s
111 4.904689 5 C s 141 -3.856391 6 C px
200 3.814298 8 C py 78 3.564168 4 C s
Vector 62 Occ=0.000000D+00 E= 3.095768D-01
MO Center= 2.7D+00, 3.2D-01, -6.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.288285 5 C s 114 -7.898411 5 C pz
43 -7.308565 2 C s 85 5.285490 4 C pz
143 5.012577 6 C pz 84 -4.216011 4 C py
198 -3.839197 8 C s 83 -3.431462 4 C px
226 2.913971 9 S s 142 -2.686511 6 C py
Vector 63 Occ=0.000000D+00 E= 3.224544D-01
MO Center= 1.8D+00, -7.1D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 33.671751 8 C s 82 -21.793257 4 C s
226 12.306919 9 S s 43 -11.608853 2 C s
140 -8.848916 6 C s 112 -6.821399 5 C px
170 6.122803 7 C px 83 -5.743825 4 C px
45 5.564331 2 C py 200 5.489724 8 C py
Vector 64 Occ=0.000000D+00 E= 3.307960D-01
MO Center= 2.0D+00, -1.6D+00, -2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 42.096998 8 C s 82 -25.628236 4 C s
111 -24.873869 5 C s 45 19.160232 2 C py
140 -14.848402 6 C s 170 13.794822 7 C px
83 13.020721 4 C px 142 12.421561 6 C py
169 10.249053 7 C s 171 9.934532 7 C py
Vector 65 Occ=0.000000D+00 E= 3.340881D-01
MO Center= 2.3D+00, -1.1D+00, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -29.197063 7 C s 43 26.799129 2 C s
199 17.155403 8 C px 83 7.236775 4 C px
142 -6.390337 6 C py 198 5.816160 8 C s
45 -5.615643 2 C py 226 -5.253497 9 S s
141 4.515811 6 C px 200 -4.461547 8 C py
Vector 66 Occ=0.000000D+00 E= 3.583569D-01
MO Center= 2.4D+00, -1.1D+00, -3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 74.847496 2 C s 169 -65.524718 7 C s
112 29.198580 5 C px 199 16.408342 8 C px
142 -15.796398 6 C py 84 14.230119 4 C py
83 12.033541 4 C px 200 -11.739802 8 C py
44 11.129652 2 C px 170 10.216247 7 C px
Vector 67 Occ=0.000000D+00 E= 3.691997D-01
MO Center= 2.3D+00, -7.3D-01, -2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 53.005394 5 C s 43 -35.961410 2 C s
198 30.403629 8 C s 169 -24.680456 7 C s
82 -21.301855 4 C s 83 -13.058148 4 C px
112 -11.106562 5 C px 200 9.709589 8 C py
44 -6.266694 2 C px 84 -6.184907 4 C py
Vector 68 Occ=0.000000D+00 E= 3.751466D-01
MO Center= 2.4D+00, 1.0D-01, -4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 72.132758 8 C s 82 -54.189508 4 C s
45 39.321262 2 C py 226 -26.900671 9 S s
83 22.177005 4 C px 84 22.193634 4 C py
200 20.019318 8 C py 169 19.011643 7 C s
111 -16.273927 5 C s 199 -15.902932 8 C px
Vector 69 Occ=0.000000D+00 E= 3.805262D-01
MO Center= 2.5D+00, -4.8D-01, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 70.450463 5 C s 169 -48.020607 7 C s
43 -41.555314 2 C s 83 -25.295052 4 C px
198 23.300737 8 C s 45 -20.224598 2 C py
112 -18.475232 5 C px 226 16.311309 9 S s
199 15.733517 8 C px 84 -13.329419 4 C py
Vector 70 Occ=0.000000D+00 E= 3.874824D-01
MO Center= 2.5D+00, -1.6D+00, -3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 78.469402 6 C s 82 -61.184400 4 C s
199 -60.063972 8 C px 45 55.475623 2 C py
142 -53.884123 6 C py 170 -50.317581 7 C px
171 -37.752972 7 C py 200 30.395100 8 C py
83 24.284891 4 C px 84 20.176315 4 C py
Vector 71 Occ=0.000000D+00 E= 3.958466D-01
MO Center= -1.6D+01, -4.3D-01, 2.2D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.406659 1 O px 10 0.950890 1 O s
253 -0.820045 10 H s 11 -0.679066 1 O px
14 -0.577551 1 O s 254 0.305544 10 H s
252 0.289659 10 H s 17 -0.222797 1 O pz
24 -0.219402 1 O dxx 258 -0.189262 10 H px
Vector 72 Occ=0.000000D+00 E= 4.003655D-01
MO Center= 2.5D+00, 3.1D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 50.903937 8 C s 226 41.178024 9 S s
113 -40.015882 5 C py 82 -33.538699 4 C s
112 -25.916478 5 C px 169 -25.189802 7 C s
84 14.806110 4 C py 43 -10.228540 2 C s
142 10.199414 6 C py 170 10.249879 7 C px
Vector 73 Occ=0.000000D+00 E= 4.085671D-01
MO Center= -1.4D+01, -4.9D-01, 1.8D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 4.307239 10 H s 14 -1.740240 1 O s
15 -1.172262 1 O px 254 -1.174800 10 H s
10 -1.119960 1 O s 11 -0.428802 1 O px
111 0.213987 5 C s 17 0.187666 1 O pz
7 -0.171743 1 O px 3 -0.132683 1 O px
Vector 74 Occ=0.000000D+00 E= 4.097566D-01
MO Center= 1.2D+00, -4.2D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 29.948060 5 C s 169 -18.148132 7 C s
45 -15.379121 2 C py 83 -13.412196 4 C px
199 12.520491 8 C px 82 9.715715 4 C s
198 6.864423 8 C s 44 -6.635898 2 C px
43 -5.499488 2 C s 112 -5.340499 5 C px
Vector 75 Occ=0.000000D+00 E= 4.147871D-01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.210270 1 O pz 13 -0.621231 1 O pz
16 0.270704 1 O py 15 0.198948 1 O px
5 -0.157203 1 O pz 9 -0.143566 1 O pz
12 -0.138949 1 O py 11 -0.101603 1 O px
4 -0.035162 1 O py 8 -0.032111 1 O py
Vector 76 Occ=0.000000D+00 E= 4.147890D-01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.225980 1 O py 12 -0.629204 1 O py
17 -0.273009 1 O pz 4 -0.159234 1 O py
8 -0.145411 1 O py 13 0.140165 1 O pz
5 0.035466 1 O pz 9 0.032392 1 O pz
Vector 77 Occ=0.000000D+00 E= 4.328163D-01
MO Center= 2.3D+00, 1.3D+00, -3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 23.208303 7 C s 43 -12.202947 2 C s
84 -11.323339 4 C py 142 11.358913 6 C py
140 -8.555260 6 C s 113 6.650394 5 C py
44 -6.425903 2 C px 264 6.431151 11 H s
112 -5.848889 5 C px 78 -5.600666 4 C s
Vector 78 Occ=0.000000D+00 E= 4.498085D-01
MO Center= 2.8D+00, -7.5D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.299353 2 C s 169 -15.867431 7 C s
141 -13.865574 6 C px 199 12.345201 8 C px
274 9.041401 12 H s 140 -8.857178 6 C s
111 -8.598770 5 C s 170 8.332206 7 C px
44 -8.110187 2 C px 112 7.155451 5 C px
Vector 79 Occ=0.000000D+00 E= 4.535987D-01
MO Center= -1.5D+01, -4.7D-01, 1.9D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.005152 1 O s 253 -4.267892 10 H s
15 2.677416 1 O px 10 -2.466056 1 O s
254 -1.074705 10 H s 252 0.566375 10 H s
11 -0.459216 1 O px 17 -0.424422 1 O pz
27 0.278476 1 O dyy 29 0.276100 1 O dzz
Vector 80 Occ=0.000000D+00 E= 4.542860D-01
MO Center= 2.0D+00, -4.4D-01, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 33.724408 5 C s 169 -24.775392 7 C s
43 -16.809225 2 C s 83 -15.671339 4 C px
45 -15.127413 2 C py 199 14.271490 8 C px
200 9.929872 8 C py 112 -8.223641 5 C px
284 8.076350 13 H s 141 6.513465 6 C px
Vector 81 Occ=0.000000D+00 E= 4.599991D-01
MO Center= 2.6D+00, 1.2D+00, -6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 23.233065 7 C s 111 -13.720464 5 C s
226 -8.375019 9 S s 113 8.162155 5 C py
84 -8.013828 4 C py 142 7.361675 6 C py
83 7.324115 4 C px 200 -6.964833 8 C py
171 6.508231 7 C py 264 6.468705 11 H s
Vector 82 Occ=0.000000D+00 E= 4.696913D-01
MO Center= 1.5D+00, 1.5D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.637536 2 C s 112 26.466213 5 C px
140 22.494924 6 C s 169 -22.300504 7 C s
142 -20.897679 6 C py 44 20.254214 2 C px
198 -19.445101 8 C s 84 18.085914 4 C py
111 -15.067346 5 C s 199 -14.841670 8 C px
Vector 83 Occ=0.000000D+00 E= 4.871114D-01
MO Center= 2.8D+00, 7.4D-01, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.392340 8 C s 111 -22.746824 5 C s
82 -14.830597 4 C s 45 14.640927 2 C py
142 14.337401 6 C py 169 14.040170 7 C s
84 10.661848 4 C py 83 10.384105 4 C px
43 9.152010 2 C s 170 7.660858 7 C px
Vector 84 Occ=0.000000D+00 E= 5.167056D-01
MO Center= 1.9D+00, -2.0D-01, -2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 10.069301 4 C s 43 9.747250 2 C s
141 -8.904508 6 C px 198 -7.376288 8 C s
45 -6.662080 2 C py 200 -6.639484 8 C py
169 -6.526037 7 C s 170 5.465186 7 C px
83 -5.307324 4 C px 112 5.132453 5 C px
Vector 85 Occ=0.000000D+00 E= 5.243145D-01
MO Center= 3.0D+00, 8.2D-01, -3.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.240374 8 C s 226 -11.902474 9 S s
142 11.777624 6 C py 140 -10.180421 6 C s
199 9.569371 8 C px 200 7.364492 8 C py
170 7.220555 7 C px 113 6.523880 5 C py
284 5.620532 13 H s 82 -4.986560 4 C s
Vector 86 Occ=0.000000D+00 E= 5.282229D-01
MO Center= 2.7D+00, 8.2D-01, -2.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.988372 8 C s 226 -11.416773 9 S s
199 9.443958 8 C px 142 6.833015 6 C py
111 6.744484 5 C s 140 -6.238948 6 C s
200 5.909909 8 C py 170 4.730827 7 C px
284 4.592486 13 H s 113 4.306985 5 C py
Vector 87 Occ=0.000000D+00 E= 5.474233D-01
MO Center= 2.6D+00, 6.9D-01, -1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 20.047622 5 C s 43 -10.801317 2 C s
198 9.668109 8 C s 199 8.594571 8 C px
226 -7.773501 9 S s 44 -7.173757 2 C px
45 -6.898544 2 C py 112 -5.978419 5 C px
141 5.740150 6 C px 84 -5.477746 4 C py
Vector 88 Occ=0.000000D+00 E= 5.613111D-01
MO Center= 2.5D+00, 1.7D-01, -2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -12.201544 8 C s 111 11.778432 5 C s
142 -11.785907 6 C py 169 -10.565548 7 C s
112 8.409744 5 C px 83 -7.821572 4 C px
140 7.169674 6 C s 44 6.846716 2 C px
113 5.625266 5 C py 141 -4.624562 6 C px
Vector 89 Occ=0.000000D+00 E= 5.662256D-01
MO Center= 2.3D+00, 3.0D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 20.303659 4 C s 140 -17.126655 6 C s
45 -13.275641 2 C py 199 13.294925 8 C px
170 10.387038 7 C px 142 10.034656 6 C py
198 -9.945327 8 C s 200 -9.965786 8 C py
84 -9.536264 4 C py 43 9.177398 2 C s
Vector 90 Occ=0.000000D+00 E= 5.830285D-01
MO Center= 2.8D+00, 1.0D+00, -7.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 19.080341 5 C s 226 14.558772 9 S s
43 -13.759935 2 C s 169 -12.528132 7 C s
83 -9.542056 4 C px 112 -8.794900 5 C px
113 -8.280712 5 C py 45 -8.037749 2 C py
84 -5.659168 4 C py 78 -4.944362 4 C s
Vector 91 Occ=0.000000D+00 E= 6.007689D-01
MO Center= 2.3D+00, 6.9D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 7.903937 9 S s 198 7.183987 8 C s
113 -6.264347 5 C py 112 -5.397109 5 C px
78 -4.514943 4 C s 107 -4.337039 5 C s
142 4.168142 6 C py 39 -3.851671 2 C s
293 3.459475 14 H s 294 -3.295477 14 H s
Vector 92 Occ=0.000000D+00 E= 6.151782D-01
MO Center= 2.8D+00, -2.8D-01, -3.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.651801 6 C s 142 -8.658431 6 C py
140 7.277353 6 C s 169 -5.871990 7 C s
78 -5.300805 4 C s 170 -5.133205 7 C px
199 -5.069787 8 C px 111 4.112841 5 C s
171 -3.862458 7 C py 45 3.778937 2 C py
Vector 93 Occ=0.000000D+00 E= 6.314135D-01
MO Center= 2.0D+00, -1.3D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 14.095162 4 C s 198 -9.257599 8 C s
45 -8.647025 2 C py 199 6.791995 8 C px
200 -6.608960 8 C py 43 6.287471 2 C s
83 -6.287312 4 C px 169 -5.678580 7 C s
194 5.165589 8 C s 111 4.986048 5 C s
Vector 94 Occ=0.000000D+00 E= 6.398257D-01
MO Center= 1.9D+00, -1.7D-01, -2.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.894895 5 C s 43 -10.062895 2 C s
140 8.220581 6 C s 198 -7.639141 8 C s
142 -6.562922 6 C py 39 6.503288 2 C s
113 6.429313 5 C py 78 -5.074686 4 C s
226 -4.798719 9 S s 170 -4.675811 7 C px
Vector 95 Occ=0.000000D+00 E= 6.473554D-01
MO Center= 1.9D+00, -3.6D-01, -2.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 12.003836 4 C s 142 9.732103 6 C py
140 -8.892946 6 C s 169 8.238442 7 C s
111 -7.542517 5 C s 198 -6.993592 8 C s
78 -6.086375 4 C s 45 -5.801190 2 C py
170 5.391337 7 C px 199 5.387119 8 C px
Vector 96 Occ=0.000000D+00 E= 6.756177D-01
MO Center= 2.2D+00, -1.2D+00, -2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 8.998823 4 C s 165 7.016815 7 C s
45 -6.549737 2 C py 169 5.841953 7 C s
83 -5.796679 4 C px 142 5.641655 6 C py
39 5.378201 2 C s 200 -5.134386 8 C py
194 -5.085709 8 C s 112 -5.009631 5 C px
Vector 97 Occ=0.000000D+00 E= 6.870903D-01
MO Center= 1.2D+00, -6.0D-01, -2.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -2.056953 6 C s 142 1.914557 6 C py
169 1.916906 7 C s 114 1.887846 5 C pz
82 1.415419 4 C s 45 -1.271368 2 C py
170 1.183957 7 C px 43 -1.154456 2 C s
83 -0.968819 4 C px 199 0.952866 8 C px
Vector 98 Occ=0.000000D+00 E= 7.032816D-01
MO Center= 2.2D+00, -1.2D+00, -3.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 10.858354 7 C s 140 -9.324451 6 C s
113 9.239844 5 C py 226 -6.352456 9 S s
82 6.225656 4 C s 43 -6.017472 2 C s
39 5.970087 2 C s 142 5.748052 6 C py
171 5.209595 7 C py 194 -4.855473 8 C s
Vector 99 Occ=0.000000D+00 E= 7.210136D-01
MO Center= 1.7D+00, -3.1D-01, -2.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.522923 5 C s 169 -9.113177 7 C s
198 7.717902 8 C s 43 -5.574064 2 C s
107 -5.486261 5 C s 82 -4.777156 4 C s
78 3.258357 4 C s 83 -2.515861 4 C px
136 2.243228 6 C s 142 -1.920290 6 C py
Vector 100 Occ=0.000000D+00 E= 7.267220D-01
MO Center= 2.4D+00, -3.1D-01, -4.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 18.809604 5 C s 198 12.912123 8 C s
169 -12.820033 7 C s 226 -10.022303 9 S s
107 -9.118446 5 C s 82 -7.245803 4 C s
113 6.872459 5 C py 165 5.628169 7 C s
78 5.297359 4 C s 43 -4.299909 2 C s
Vector 101 Occ=0.000000D+00 E= 7.331929D-01
MO Center= 2.3D+00, -5.8D-01, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.677774 8 C s 82 -18.150268 4 C s
111 15.305291 5 C s 43 -14.810340 2 C s
112 -12.462089 5 C px 113 -10.929927 5 C py
169 -8.680348 7 C s 226 7.052822 9 S s
107 -6.738776 5 C s 44 -6.340727 2 C px
Vector 102 Occ=0.000000D+00 E= 7.397154D-01
MO Center= 2.3D+00, -1.1D+00, -2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.514650 8 C s 82 -3.430840 4 C s
112 -3.108489 5 C px 43 -3.040171 2 C s
113 -3.022901 5 C py 111 2.160329 5 C s
226 2.043323 9 S s 141 1.581390 6 C px
142 1.543042 6 C py 219 1.354467 9 S s
Vector 103 Occ=0.000000D+00 E= 7.502364D-01
MO Center= 2.5D+00, -5.5D-01, -3.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.715839 7 C s 140 5.400411 6 C s
111 -5.284475 5 C s 199 -4.962897 8 C px
45 4.847933 2 C py 138 4.336040 6 C py
170 -4.247060 7 C px 41 -4.089762 2 C py
83 4.100118 4 C px 165 -4.095371 7 C s
Vector 104 Occ=0.000000D+00 E= 7.604499D-01
MO Center= 2.7D+00, -3.8D-01, -3.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.250659 8 C s 107 -5.373503 5 C s
82 -4.373584 4 C s 78 3.703985 4 C s
142 2.891916 6 C py 112 -2.740806 5 C px
113 -2.329260 5 C py 219 2.262188 9 S s
44 -2.124186 2 C px 170 1.859497 7 C px
Vector 105 Occ=0.000000D+00 E= 7.638702D-01
MO Center= 1.9D+00, -1.0D+00, -2.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 11.417940 4 C s 199 10.494314 8 C px
107 -9.173847 5 C s 165 -8.895354 7 C s
45 -8.674427 2 C py 44 -8.182823 2 C px
111 7.399024 5 C s 140 -7.329982 6 C s
194 5.721351 8 C s 82 5.496028 4 C s
Vector 106 Occ=0.000000D+00 E= 7.890204D-01
MO Center= 1.5D+00, -5.8D-01, -8.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 20.448084 6 C s 45 16.317838 2 C py
199 -16.155929 8 C px 39 -15.600019 2 C s
142 -14.859133 6 C py 82 -14.382812 4 C s
78 14.275525 4 C s 170 -12.548524 7 C px
171 -10.413283 7 C py 112 9.915200 5 C px
Vector 107 Occ=0.000000D+00 E= 7.952362D-01
MO Center= 1.2D+00, -1.0D+00, -4.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -4.478749 6 C s 39 4.074999 2 C s
142 3.837502 6 C py 198 3.242568 8 C s
199 3.134260 8 C px 112 -2.955269 5 C px
78 -2.890297 4 C s 43 -2.775975 2 C s
45 -2.755690 2 C py 170 2.762690 7 C px
Vector 108 Occ=0.000000D+00 E= 8.097391D-01
MO Center= 2.0D+00, -8.6D-01, -3.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 18.087423 5 C s 194 -17.346673 8 C s
165 13.039115 7 C s 226 -10.701126 9 S s
113 9.566007 5 C py 142 -9.599107 6 C py
169 -9.153994 7 C s 82 -9.070996 4 C s
140 9.011533 6 C s 136 -6.328118 6 C s
Vector 109 Occ=0.000000D+00 E= 8.179524D-01
MO Center= 2.3D+00, -4.9D-01, -3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.199275 2 C s 111 -27.815407 5 C s
136 -19.828083 6 C s 83 15.540282 4 C px
107 14.338055 5 C s 112 13.675190 5 C px
84 10.511807 4 C py 45 9.341499 2 C py
198 -9.087209 8 C s 165 8.948372 7 C s
Vector 110 Occ=0.000000D+00 E= 8.247539D-01
MO Center= 1.8D+00, -9.0D-01, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 20.030090 5 C s 45 -11.831555 2 C py
198 -11.503634 8 C s 83 -10.266790 4 C px
169 -9.990968 7 C s 43 -9.917658 2 C s
82 8.677289 4 C s 199 5.700046 8 C px
78 -5.364441 4 C s 200 5.147474 8 C py
Vector 111 Occ=0.000000D+00 E= 8.262795D-01
MO Center= -1.4D+01, -4.9D-01, 1.8D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 4.423244 10 H s 14 -2.066743 1 O s
252 -1.796013 10 H s 15 -1.285362 1 O px
254 -0.661711 10 H s 10 -0.445846 1 O s
258 -0.434088 10 H px 11 0.411092 1 O px
6 0.251648 1 O s 7 0.251952 1 O px
Vector 112 Occ=0.000000D+00 E= 8.351599D-01
MO Center= 1.8D+00, -2.4D-01, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 52.019453 7 C s 43 -20.825668 2 C s
198 -20.561931 8 C s 84 -17.353925 4 C py
111 -17.396814 5 C s 113 12.610555 5 C py
78 -11.767507 4 C s 82 11.771913 4 C s
199 -11.605872 8 C px 142 10.392841 6 C py
Vector 113 Occ=0.000000D+00 E= 8.422345D-01
MO Center= 2.5D+00, -1.4D+00, -2.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 9.356089 5 C s 43 -5.165986 2 C s
169 -3.744471 7 C s 142 -3.457938 6 C py
83 -3.428256 4 C px 198 -2.858221 8 C s
45 -2.549336 2 C py 170 -2.362109 7 C px
113 2.258698 5 C py 84 -2.211043 4 C py
Vector 114 Occ=0.000000D+00 E= 8.503763D-01
MO Center= 2.0D+00, -5.7D-01, -2.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.695378 8 C s 43 -5.747344 2 C s
112 -5.567950 5 C px 82 -5.402256 4 C s
111 4.431278 5 C s 113 -4.286812 5 C py
226 3.934855 9 S s 39 3.547262 2 C s
140 -3.455434 6 C s 44 -3.316405 2 C px
Vector 115 Occ=0.000000D+00 E= 8.581047D-01
MO Center= 2.3D+00, -2.6D-01, -3.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.658491 8 C s 43 -4.593266 2 C s
82 -4.109882 4 C s 112 -3.859160 5 C px
111 3.163536 5 C s 114 2.974977 5 C pz
142 2.403771 6 C py 44 -2.389886 2 C px
219 2.377149 9 S s 165 2.357232 7 C s
Vector 116 Occ=0.000000D+00 E= 8.643087D-01
MO Center= 2.2D+00, -6.5D-01, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 41.056420 8 C s 43 -30.766241 2 C s
112 -26.731724 5 C px 82 -21.566880 4 C s
111 19.917991 5 C s 141 15.824058 6 C px
226 15.660248 9 S s 142 15.000219 6 C py
44 -14.812708 2 C px 113 -14.783653 5 C py
Vector 117 Occ=0.000000D+00 E= 8.791619D-01
MO Center= 2.6D+00, 4.7D-02, -2.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -11.271865 9 S s 113 11.214469 5 C py
39 -9.943286 2 C s 111 8.141735 5 C s
136 7.521935 6 C s 199 7.311184 8 C px
82 6.266562 4 C s 112 5.498980 5 C px
219 -5.345295 9 S s 45 -5.255477 2 C py
Vector 118 Occ=0.000000D+00 E= 8.837413D-01
MO Center= 1.9D+00, -6.5D-01, -2.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.281472 2 C s 111 -11.138894 5 C s
39 -10.697616 2 C s 198 -10.074560 8 C s
200 -8.416920 8 C py 82 8.127425 4 C s
165 7.668661 7 C s 44 7.616915 2 C px
169 -7.089641 7 C s 112 5.981022 5 C px
Vector 119 Occ=0.000000D+00 E= 8.895367D-01
MO Center= 2.0D+00, -2.9D-01, -2.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.524394 9 S s 113 -4.577226 5 C py
165 4.440415 7 C s 198 -4.296104 8 C s
169 -4.070697 7 C s 200 -3.482371 8 C py
136 -2.743720 6 C s 142 -2.625049 6 C py
78 -2.329257 4 C s 284 -2.095058 13 H s
Vector 120 Occ=0.000000D+00 E= 9.018380D-01
MO Center= 2.4D+00, 1.1D-01, -2.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.511810 8 C s 111 -13.335539 5 C s
169 12.330251 7 C s 226 -9.456807 9 S s
142 8.829284 6 C py 194 -8.006335 8 C s
82 -7.888034 4 C s 45 7.606807 2 C py
83 5.601825 4 C px 84 5.582029 4 C py
Vector 121 Occ=0.000000D+00 E= 9.190824D-01
MO Center= 2.5D+00, 2.4D-01, -2.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 13.981423 5 C s 194 -11.898874 8 C s
111 -8.963539 5 C s 199 -7.757305 8 C px
39 7.549315 2 C s 136 -7.475333 6 C s
45 6.998790 2 C py 78 -6.372127 4 C s
44 5.622721 2 C px 82 -5.611158 4 C s
Vector 122 Occ=0.000000D+00 E= 9.436857D-01
MO Center= 2.3D+00, -8.7D-01, -2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.049084 5 C s 107 -3.686105 5 C s
226 -3.066630 9 S s 199 2.466367 8 C px
113 2.298368 5 C py 45 -2.274143 2 C py
78 2.171975 4 C s 136 2.166653 6 C s
39 -1.913340 2 C s 43 -1.842252 2 C s
Vector 123 Occ=0.000000D+00 E= 9.642734D-01
MO Center= 2.7D+00, 3.9D-01, 4.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 12.596217 6 C s 199 -9.414026 8 C px
142 -9.029895 6 C py 45 8.452891 2 C py
170 -7.099470 7 C px 112 6.983124 5 C px
82 -6.333236 4 C s 108 -6.292756 5 C px
138 6.067901 6 C py 43 5.810547 2 C s
Vector 124 Occ=0.000000D+00 E= 9.773498D-01
MO Center= 2.2D+00, 1.6D-01, -2.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 11.568854 4 C s 39 -9.612969 2 C s
107 -5.127458 5 C s 80 -4.414738 4 C py
44 -4.063105 2 C px 108 3.893220 5 C px
169 3.570200 7 C s 84 -3.387445 4 C py
165 -3.036194 7 C s 198 2.966405 8 C s
Vector 125 Occ=0.000000D+00 E= 9.841020D-01
MO Center= 2.5D+00, -1.7D-01, -3.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 17.417540 7 C s 198 14.444265 8 C s
136 -12.055885 6 C s 194 -11.283850 8 C s
113 -7.732637 5 C py 39 7.542105 2 C s
107 7.273290 5 C s 82 -6.950813 4 C s
112 -6.930925 5 C px 226 6.169730 9 S s
Vector 126 Occ=0.000000D+00 E= 9.868586D-01
MO Center= 1.9D+00, -7.0D-01, -2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 4.051274 6 C s 136 3.333557 6 C s
108 -3.046792 5 C px 199 -2.840614 8 C px
142 -2.752180 6 C py 138 2.552117 6 C py
45 2.538148 2 C py 195 2.530398 8 C px
165 -2.470385 7 C s 109 2.332811 5 C py
Vector 127 Occ=0.000000D+00 E= 1.006943D+00
MO Center= 2.5D+00, -2.7D-01, -1.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.253758 6 C s 140 -11.730054 6 C s
165 -9.698535 7 C s 199 9.148061 8 C px
142 7.947307 6 C py 170 7.898100 7 C px
198 6.543194 8 C s 45 -5.944935 2 C py
167 -5.440306 7 C py 171 5.444324 7 C py
Vector 128 Occ=0.000000D+00 E= 1.016493D+00
MO Center= 2.2D+00, -1.7D-01, -1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 11.328152 4 C s 45 -8.782555 2 C py
165 8.789044 7 C s 140 -8.397929 6 C s
199 7.756685 8 C px 195 -7.506738 8 C px
78 -6.162615 4 C s 41 5.859171 2 C py
170 5.685590 7 C px 166 -5.632993 7 C px
Vector 129 Occ=0.000000D+00 E= 1.019944D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.212533 10 H pz 13 -0.455376 1 O pz
258 0.198330 10 H px 259 0.198113 10 H py
17 -0.160808 1 O pz 9 -0.104677 1 O pz
11 -0.074543 1 O px 12 -0.074402 1 O py
257 -0.065160 10 H pz 5 -0.057053 1 O pz
Vector 130 Occ=0.000000D+00 E= 1.019945D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 1.228129 10 H py 12 -0.461242 1 O py
260 -0.201256 10 H pz 16 -0.162877 1 O py
8 -0.106022 1 O py 13 0.075581 1 O pz
256 -0.065998 10 H py 4 -0.057786 1 O py
19 0.034160 1 O dxy 17 0.026691 1 O pz
Vector 131 Occ=0.000000D+00 E= 1.071848D+00
MO Center= 2.4D+00, -4.2D-01, -3.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 7.032101 6 C s 169 -6.837322 7 C s
165 -6.167266 7 C s 111 4.970724 5 C s
107 -4.865258 5 C s 142 -4.580753 6 C py
140 4.291055 6 C s 219 3.716939 9 S s
137 -3.428201 6 C px 194 3.283160 8 C s
Vector 132 Occ=0.000000D+00 E= 1.087387D+00
MO Center= 2.3D+00, -1.3D-01, -1.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 11.437522 5 C s 78 -6.406136 4 C s
111 5.561882 5 C s 136 -5.242992 6 C s
137 3.897432 6 C px 169 -3.205747 7 C s
194 -3.009230 8 C s 79 -2.890637 4 C px
113 2.846260 5 C py 165 2.638358 7 C s
Vector 133 Occ=0.000000D+00 E= 1.098899D+00
MO Center= 2.3D+00, -1.8D-01, -1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 11.801541 5 C s 136 -9.128709 6 C s
198 5.357897 8 C s 109 -5.071788 5 C py
137 4.222048 6 C px 78 -3.523668 4 C s
80 3.179735 4 C py 196 2.668458 8 C py
111 2.625354 5 C s 165 2.501104 7 C s
Vector 134 Occ=0.000000D+00 E= 1.139951D+00
MO Center= 2.9D+00, 9.3D-01, -7.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 12.991375 4 C s 108 11.737735 5 C px
138 -7.278466 6 C py 165 -6.853962 7 C s
79 5.654242 4 C px 194 5.278418 8 C s
109 -4.351564 5 C py 39 -4.260704 2 C s
107 -4.216471 5 C s 136 -4.162957 6 C s
Vector 135 Occ=0.000000D+00 E= 1.188297D+00
MO Center= 1.9D+00, -5.5D-01, -4.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -9.835118 8 C s 39 9.104918 2 C s
78 -8.613717 4 C s 107 6.540305 5 C s
165 6.486646 7 C s 40 6.125496 2 C px
196 -3.805939 8 C py 136 -3.730156 6 C s
43 3.572591 2 C s 80 3.045265 4 C py
Vector 136 Occ=0.000000D+00 E= 1.194901D+00
MO Center= -1.6D+01, -4.4D-01, 2.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.572105 1 O px 252 -3.555930 10 H s
10 2.933198 1 O s 258 1.856616 10 H px
15 -1.238159 1 O px 14 -0.862501 1 O s
13 -0.567405 1 O pz 253 0.532632 10 H s
24 0.400747 1 O dxx 7 -0.353735 1 O px
Vector 137 Occ=0.000000D+00 E= 1.199269D+00
MO Center= 1.6D+00, -8.3D-01, -4.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 24.413264 2 C s 78 -23.063457 4 C s
194 -22.960148 8 C s 107 20.513870 5 C s
165 19.124637 7 C s 40 14.227281 2 C px
136 -13.806691 6 C s 80 9.128895 4 C py
196 -8.148343 8 C py 79 -6.828107 4 C px
Vector 138 Occ=0.000000D+00 E= 1.225676D+00
MO Center= 1.9D+00, -7.3D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 9.743890 9 S s 78 -8.028182 4 C s
113 -6.797079 5 C py 43 -6.754520 2 C s
169 -6.492360 7 C s 194 -6.438615 8 C s
111 6.345053 5 C s 136 -5.895307 6 C s
112 -5.510490 5 C px 83 -3.450990 4 C px
Vector 139 Occ=0.000000D+00 E= 1.231097D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.560952 1 O s 14 -3.611966 1 O s
6 -2.474563 1 O s 252 -1.440014 10 H s
27 -1.209678 1 O dyy 29 -1.208632 1 O dzz
24 -1.166828 1 O dxx 253 1.110257 10 H s
11 0.989700 1 O px 15 -0.830136 1 O px
Vector 140 Occ=0.000000D+00 E= 1.231604D+00
MO Center= 1.3D+00, -7.1D-01, -2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.216581 2 C pz 81 -1.651412 4 C pz
197 -1.463604 8 C pz 136 -1.214994 6 C s
169 -1.208267 7 C s 226 1.072485 9 S s
111 0.901719 5 C s 210 0.764253 8 C dxz
96 0.737985 4 C dyz 123 -0.726502 5 C dxz
Vector 141 Occ=0.000000D+00 E= 1.247975D+00
MO Center= 1.4D+00, -5.4D-01, -2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 9.680011 6 C s 165 -6.733059 7 C s
39 -6.597654 2 C s 109 6.615631 5 C py
194 6.289550 8 C s 107 -5.967198 5 C s
80 -5.775023 4 C py 140 5.561282 6 C s
142 -4.666318 6 C py 78 4.089619 4 C s
Vector 142 Occ=0.000000D+00 E= 1.259612D+00
MO Center= 1.8D+00, -8.8D-01, -2.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 14.261376 4 C s 39 -9.801451 2 C s
107 -9.308377 5 C s 165 -9.298923 7 C s
136 7.396015 6 C s 194 7.253007 8 C s
108 5.688756 5 C px 82 5.622514 4 C s
140 -5.603904 6 C s 79 5.239248 4 C px
Vector 143 Occ=0.000000D+00 E= 1.276192D+00
MO Center= 2.2D+00, -7.0D-01, -2.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 12.933391 4 C s 165 -10.412894 7 C s
39 -10.028136 2 C s 136 9.946230 6 C s
107 -9.400734 5 C s 194 7.193129 8 C s
109 5.136571 5 C py 108 5.028421 5 C px
137 -4.946417 6 C px 80 -4.647215 4 C py
Vector 144 Occ=0.000000D+00 E= 1.311045D+00
MO Center= 2.4D+00, 5.6D-02, -2.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 15.383689 4 C s 136 14.969887 6 C s
39 -13.112664 2 C s 165 -12.980512 7 C s
107 -11.827029 5 C s 137 -7.930194 6 C px
109 7.702118 5 C py 194 7.521886 8 C s
108 6.674015 5 C px 79 6.210556 4 C px
Vector 145 Occ=0.000000D+00 E= 1.348407D+00
MO Center= 1.4D+00, -1.3D+00, -2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.157294 2 C s 78 -7.800081 4 C s
80 6.349634 4 C py 107 5.179969 5 C s
196 -4.023764 8 C py 195 3.521720 8 C px
194 -3.028130 8 C s 109 -2.854853 5 C py
35 2.738961 2 C s 199 -2.681727 8 C px
Vector 146 Occ=0.000000D+00 E= 1.358996D+00
MO Center= -1.5D+01, -4.5D-01, 2.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.664338 1 O pz 9 -0.840671 1 O pz
17 -0.704363 1 O pz 11 0.269875 1 O px
5 -0.261285 1 O pz 12 0.184312 1 O py
260 -0.184448 10 H pz 7 -0.136233 1 O px
15 -0.114292 1 O px 8 -0.093098 1 O py
Vector 147 Occ=0.000000D+00 E= 1.358997D+00
MO Center= -1.5D+01, -4.5D-01, 2.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.685379 1 O py 8 -0.851284 1 O py
16 -0.713281 1 O py 4 -0.264584 1 O py
13 -0.189669 1 O pz 259 -0.186767 10 H py
9 0.095806 1 O pz 17 0.080267 1 O pz
25 -0.036018 1 O dxy 5 0.029777 1 O pz
Vector 148 Occ=0.000000D+00 E= 1.364139D+00
MO Center= 2.0D+00, -3.3D-01, -3.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 9.155882 4 C s 165 -8.780406 7 C s
138 -5.958178 6 C py 136 -5.149040 6 C s
198 4.952282 8 C s 74 -4.247465 4 C s
79 3.167450 4 C px 108 3.133742 5 C px
167 -3.126926 7 C py 97 -2.794572 4 C dzz
Vector 149 Occ=0.000000D+00 E= 1.382110D+00
MO Center= 2.5D+00, -6.3D-01, -3.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 11.412559 5 C s 140 -8.549776 6 C s
39 -7.904144 2 C s 199 6.446864 8 C px
138 -6.272956 6 C py 198 6.006719 8 C s
226 -5.903936 9 S s 43 5.798290 2 C s
142 5.752863 6 C py 170 5.481118 7 C px
Vector 150 Occ=0.000000D+00 E= 1.391923D+00
MO Center= 2.5D+00, -4.5D-01, -2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 11.361023 7 C s 194 -10.230620 8 C s
111 -7.384275 5 C s 107 6.565711 5 C s
43 5.863666 2 C s 195 -5.428655 8 C px
109 -4.316210 5 C py 138 3.525848 6 C py
226 3.383340 9 S s 190 3.099864 8 C s
Vector 151 Occ=0.000000D+00 E= 1.420149D+00
MO Center= 1.7D+00, -9.4D-01, -2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 14.446330 7 C s 82 13.031647 4 C s
45 -10.846065 2 C py 41 10.195646 2 C py
78 -9.659706 4 C s 136 -9.639283 6 C s
198 -8.521376 8 C s 199 7.820713 8 C px
195 -7.213234 8 C px 80 6.709174 4 C py
Vector 152 Occ=0.000000D+00 E= 1.433403D+00
MO Center= 2.0D+00, -7.7D-01, -2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.102467 2 C dyz 96 1.478507 4 C dyz
212 1.368590 8 C dyz 123 -1.328262 5 C dxz
154 1.207496 6 C dyz 181 1.147498 7 C dxz
197 1.073227 8 C pz 111 0.995896 5 C s
226 0.854043 9 S s 169 -0.771517 7 C s
Vector 153 Occ=0.000000D+00 E= 1.471221D+00
MO Center= 2.2D+00, -3.6D-01, -1.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.361858 5 C s 169 -2.124051 7 C s
226 1.990236 9 S s 39 -1.759493 2 C s
136 -1.732427 6 C s 94 1.517246 4 C dxz
142 -1.498733 6 C py 78 1.474671 4 C s
194 -1.425310 8 C s 113 -1.415038 5 C py
Vector 154 Occ=0.000000D+00 E= 1.474942D+00
MO Center= 1.3D+00, -3.5D-01, -1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.476202 2 C s 78 -7.735350 4 C s
43 -7.548630 2 C s 111 5.309806 5 C s
41 5.231242 2 C py 107 -5.082325 5 C s
80 4.588950 4 C py 45 -4.223799 2 C py
35 -3.962713 2 C s 82 3.738306 4 C s
Vector 155 Occ=0.000000D+00 E= 1.494267D+00
MO Center= 2.5D+00, 8.8D-01, 1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.489604 5 C s 43 -7.744031 2 C s
39 7.689170 2 C s 83 -4.987467 4 C px
78 -4.440103 4 C s 194 -3.879004 8 C s
45 -3.568927 2 C py 80 3.293555 4 C py
79 2.804280 4 C px 84 -2.616907 4 C py
Vector 156 Occ=0.000000D+00 E= 1.516768D+00
MO Center= 1.1D+00, -5.4D-01, -2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 9.855846 4 C s 107 -7.371778 5 C s
165 5.695684 7 C s 39 -3.904232 2 C s
169 -3.864252 7 C s 74 -3.579175 4 C s
92 -2.970425 4 C dxx 111 2.803993 5 C s
195 -2.723077 8 C px 136 2.639213 6 C s
Vector 157 Occ=0.000000D+00 E= 1.525667D+00
MO Center= 2.2D+00, -4.5D-01, -2.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 6.026880 4 C s 107 -4.566957 5 C s
111 3.443938 5 C s 165 2.722342 7 C s
169 -2.165494 7 C s 136 2.017010 6 C s
194 -1.998384 8 C s 79 1.965590 4 C px
84 -1.819337 4 C py 74 -1.794378 4 C s
Vector 158 Occ=0.000000D+00 E= 1.531202D+00
MO Center= 1.9D+00, -2.6D-01, -3.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.852231 5 C s 169 -6.106266 7 C s
136 -6.017436 6 C s 109 -5.194920 5 C py
39 4.559582 2 C s 78 -4.450724 4 C s
80 4.441959 4 C py 138 -4.315478 6 C py
41 4.179310 2 C py 45 -4.103864 2 C py
Vector 159 Occ=0.000000D+00 E= 1.548125D+00
MO Center= 2.1D+00, -1.1D+00, -2.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.285523 2 C s 107 -11.095150 5 C s
194 -9.576717 8 C s 43 -8.904920 2 C s
198 7.551100 8 C s 78 7.409647 4 C s
111 6.882820 5 C s 82 -6.714933 4 C s
196 -6.026151 8 C py 195 4.802212 8 C px
Vector 160 Occ=0.000000D+00 E= 1.553882D+00
MO Center= 1.7D+00, -5.4D-01, -2.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -9.306310 4 C s 39 8.465078 2 C s
136 7.346541 6 C s 41 7.264212 2 C py
43 -6.870225 2 C s 45 -6.537313 2 C py
107 -6.474421 5 C s 83 -6.258638 4 C px
82 5.768930 4 C s 79 5.717942 4 C px
Vector 161 Occ=0.000000D+00 E= 1.565872D+00
MO Center= 2.5D+00, -1.1D+00, -2.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -8.467121 7 C s 107 8.339861 5 C s
138 -7.233214 6 C py 169 6.074643 7 C s
78 5.529772 4 C s 108 4.891131 5 C px
111 -4.442957 5 C s 109 -3.389290 5 C py
194 -3.206577 8 C s 166 -3.043944 7 C px
Vector 162 Occ=0.000000D+00 E= 1.569390D+00
MO Center= 2.3D+00, -7.6D-01, -3.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 15.769162 5 C s 111 -9.062167 5 C s
78 -7.939813 4 C s 169 7.047485 7 C s
165 -6.559106 7 C s 198 -6.235941 8 C s
109 -4.692559 5 C py 39 4.636393 2 C s
136 -4.080249 6 C s 80 4.005124 4 C py
Vector 163 Occ=0.000000D+00 E= 1.583477D+00
MO Center= 2.5D+00, -1.2D+00, -3.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.633351 6 C s 226 -7.480074 9 S s
112 6.635484 5 C px 113 6.506080 5 C py
41 -6.372935 2 C py 108 -6.240405 5 C px
79 -6.132110 4 C px 45 5.743657 2 C py
199 -5.587407 8 C px 140 5.233817 6 C s
Vector 164 Occ=0.000000D+00 E= 1.588517D+00
MO Center= 2.3D+00, -1.2D+00, -2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.993074 2 C s 194 -7.840048 8 C s
43 6.659301 2 C s 136 6.336414 6 C s
111 -6.227360 5 C s 170 4.773665 7 C px
78 -4.682088 4 C s 107 -4.647059 5 C s
166 -4.215833 7 C px 198 4.219356 8 C s
Vector 165 Occ=0.000000D+00 E= 1.603348D+00
MO Center= 2.0D+00, -2.7D-01, -2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 11.358913 4 C s 165 9.505243 7 C s
107 -8.904167 5 C s 108 8.290904 5 C px
39 -8.020046 2 C s 79 7.477845 4 C px
198 6.515573 8 C s 136 -5.733859 6 C s
82 -5.570505 4 C s 138 -5.038516 6 C py
Vector 166 Occ=0.000000D+00 E= 1.620245D+00
MO Center= 1.7D+00, -8.9D-01, -2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 16.130408 8 C s 111 -10.359059 5 C s
82 9.144441 4 C s 198 -9.173769 8 C s
43 8.139380 2 C s 165 -6.669265 7 C s
107 6.068548 5 C s 136 -5.819486 6 C s
169 5.471133 7 C s 140 -5.434982 6 C s
Vector 167 Occ=0.000000D+00 E= 1.648312D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.281784 1 O s 258 2.263782 10 H px
253 -2.162943 10 H s 252 -1.597516 10 H s
14 1.002628 1 O s 7 0.791941 1 O px
15 0.647343 1 O px 11 0.599698 1 O px
260 -0.359587 10 H pz 6 0.333544 1 O s
Vector 168 Occ=0.000000D+00 E= 1.673672D+00
MO Center= 2.2D+00, -1.0D+00, -3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 18.437561 5 C s 165 13.847814 7 C s
78 -13.167273 4 C s 39 12.413447 2 C s
136 -10.920495 6 C s 199 -5.631941 8 C px
111 -4.998336 5 C s 137 4.987253 6 C px
169 4.826297 7 C s 194 -4.781279 8 C s
Vector 169 Occ=0.000000D+00 E= 1.711193D+00
MO Center= 2.6D+00, -5.9D-02, -8.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -16.198922 7 C s 136 16.093636 6 C s
194 12.057821 8 C s 107 -10.508001 5 C s
78 9.205282 4 C s 39 -8.758828 2 C s
198 -6.802607 8 C s 219 -6.462008 9 S s
43 -5.973836 2 C s 113 5.995678 5 C py
Vector 170 Occ=0.000000D+00 E= 1.717541D+00
MO Center= 2.1D+00, -6.7D-01, -5.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 13.961986 6 C s 165 -13.436212 7 C s
194 11.983799 8 C s 169 7.346054 7 C s
43 -6.743364 2 C s 78 6.274722 4 C s
107 -6.195851 5 C s 39 -5.714754 2 C s
84 -4.482327 4 C py 198 -4.347125 8 C s
Vector 171 Occ=0.000000D+00 E= 1.727444D+00
MO Center= 1.0D+00, -9.1D-01, -2.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.896000 2 C s 198 -20.697056 8 C s
39 -16.657442 2 C s 111 -16.375736 5 C s
112 15.558894 5 C px 194 12.148939 8 C s
44 10.042094 2 C px 82 9.300939 4 C s
140 8.952345 6 C s 142 -8.943198 6 C py
Vector 172 Occ=0.000000D+00 E= 1.737272D+00
MO Center= 2.9D+00, 6.5D-01, -3.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 12.952322 5 C s 136 -12.818570 6 C s
194 -12.008650 8 C s 165 11.447027 7 C s
219 -10.014314 9 S s 78 -9.611083 4 C s
112 8.767412 5 C px 198 -8.726318 8 C s
142 -7.553014 6 C py 169 -7.173451 7 C s
Vector 173 Occ=0.000000D+00 E= 1.745724D+00
MO Center= 1.8D+00, -4.9D-01, -2.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 29.931474 7 C s 111 -14.451550 5 C s
78 -13.319554 4 C s 198 -12.541747 8 C s
82 8.772129 4 C s 84 -8.379538 4 C py
113 7.336564 5 C py 165 -7.023331 7 C s
142 6.662512 6 C py 43 -6.388749 2 C s
Vector 174 Occ=0.000000D+00 E= 1.798014D+00
MO Center= 2.1D+00, -8.8D-01, -2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -2.903478 6 C dyz 57 2.783459 2 C dyz
123 2.499623 5 C dxz 210 -2.482418 8 C dxz
94 2.314852 4 C dxz 181 -2.319108 7 C dxz
183 -1.536581 7 C dyz 212 1.521049 8 C dyz
125 -1.398802 5 C dyz 96 1.369310 4 C dyz
Vector 175 Occ=0.000000D+00 E= 1.865452D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.815246 1 O dyy 29 -0.793268 1 O dzz
28 -0.575302 1 O dyz 26 -0.268671 1 O dxz
25 -0.044107 1 O dxy
Vector 176 Occ=0.000000D+00 E= 1.865452D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.608383 1 O dyz 27 0.287432 1 O dyy
29 -0.287817 1 O dzz 25 0.272127 1 O dxy
26 -0.044803 1 O dxz
Vector 177 Occ=0.000000D+00 E= 1.867897D+00
MO Center= 2.5D+00, -1.2D+00, -3.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 9.811503 6 C s 199 -9.085696 8 C px
198 -8.849568 8 C s 194 8.140631 8 C s
142 -7.880381 6 C py 45 7.052307 2 C py
111 -6.871016 5 C s 43 5.778560 2 C s
170 -5.801403 7 C px 83 5.146353 4 C px
Vector 178 Occ=0.000000D+00 E= 1.893054D+00
MO Center= 2.3D+00, -9.9D-01, -3.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.437079 6 C s 140 -5.477102 6 C s
167 -3.745436 7 C py 200 -3.626846 8 C py
82 3.530235 4 C s 39 -3.498635 2 C s
138 -3.429590 6 C py 165 -3.412042 7 C s
170 3.355011 7 C px 199 3.081184 8 C px
Vector 179 Occ=0.000000D+00 E= 1.914792D+00
MO Center= 2.7D+00, 4.5D-01, -3.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -4.569910 6 C s 39 4.283820 2 C s
272 3.553260 12 H s 82 -3.360797 4 C s
60 -2.597260 3 H s 45 2.529585 2 C py
150 -2.532068 6 C dxx 199 -2.291402 8 C px
84 2.273346 4 C py 44 -2.223850 2 C px
Vector 180 Occ=0.000000D+00 E= 1.955382D+00
MO Center= 2.8D+00, 6.2D-01, -3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.815531 2 C s 82 6.516378 4 C s
198 -4.813231 8 C s 111 -4.228772 5 C s
200 -3.880349 8 C py 45 -3.504643 2 C py
60 -3.445685 3 H s 140 -3.230929 6 C s
170 2.922547 7 C px 53 2.899159 2 C dxx
Vector 181 Occ=0.000000D+00 E= 1.986828D+00
MO Center= 3.4D+00, 1.9D+00, -4.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 3.604217 9 S pz 226 2.966949 9 S s
136 -2.291093 6 C s 78 -2.165157 4 C s
107 2.140647 5 C s 292 -2.043063 14 H s
232 -1.871990 9 S pz 113 -1.763087 5 C py
250 1.599642 9 S dzz 238 -1.555020 9 S pz
Vector 182 Occ=0.000000D+00 E= 2.090168D+00
MO Center= 2.4D+00, 5.1D-01, -3.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 7.725947 4 C s 108 7.171265 5 C px
79 5.248029 4 C px 138 -4.275957 6 C py
39 -3.981007 2 C s 107 -3.570704 5 C s
93 3.499778 4 C dxy 122 2.980763 5 C dxy
111 -2.801515 5 C s 40 -2.619001 2 C px
Vector 183 Occ=0.000000D+00 E= 2.119799D+00
MO Center= 2.9D+00, 5.3D-01, -3.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.091209 8 C s 109 -4.079673 5 C py
136 -3.737056 6 C s 107 3.503240 5 C s
142 3.238065 6 C py 140 -3.014709 6 C s
138 -2.766557 6 C py 153 -2.768360 6 C dyy
226 -2.778166 9 S s 121 2.633281 5 C dxx
Vector 184 Occ=0.000000D+00 E= 2.154154D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.945889 1 O dxz 260 -0.843823 10 H pz
13 0.493534 1 O pz 24 0.317723 1 O dxx
29 -0.317092 1 O dzz 258 -0.134326 10 H px
11 0.078541 1 O px 257 0.063275 10 H pz
28 -0.061391 1 O dyz 9 -0.043540 1 O pz
Vector 185 Occ=0.000000D+00 E= 2.154155D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.019097 1 O dxy 259 -0.854098 10 H py
12 0.499541 1 O py 28 -0.320049 1 O dyz
256 0.064045 10 H py 27 -0.058576 1 O dyy
24 0.053662 1 O dxx 8 -0.044072 1 O py
26 -0.039479 1 O dxz 4 -0.025501 1 O py
Vector 186 Occ=0.000000D+00 E= 2.160073D+00
MO Center= 1.4D+00, -2.0D-01, -2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.024848 4 C dxy 78 6.482763 4 C s
122 6.215325 5 C dxy 54 5.127859 2 C dxy
107 -4.131412 5 C s 41 -4.109296 2 C py
262 3.968508 11 H s 198 -3.546684 8 C s
138 3.411518 6 C py 109 3.219992 5 C py
Vector 187 Occ=0.000000D+00 E= 2.185073D+00
MO Center= 1.6D+00, -2.2D-01, -2.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.988515 2 C s 43 4.935969 2 C s
92 -4.195072 4 C dxx 78 -4.172260 4 C s
56 3.803536 2 C dyy 262 3.812917 11 H s
111 -3.318633 5 C s 74 -3.095767 4 C s
226 -2.796953 9 S s 122 2.711917 5 C dxy
Vector 188 Occ=0.000000D+00 E= 2.204326D+00
MO Center= 2.0D+00, -1.2D+00, -2.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.794191 7 C s 93 4.369308 4 C dxy
262 4.149470 11 H s 195 -4.042458 8 C px
136 -3.060716 6 C s 208 2.807086 8 C dxx
39 -2.765453 2 C s 169 2.753141 7 C s
95 -2.666606 4 C dyy 180 2.563873 7 C dxy
Vector 189 Occ=0.000000D+00 E= 2.245274D+00
MO Center= 2.2D+00, -1.2D+00, -3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 6.276864 8 C dxy 180 5.858880 7 C dxy
93 -5.283860 4 C dxy 208 -5.094531 8 C dxx
56 5.022834 2 C dyy 153 -5.032401 6 C dyy
122 -4.446372 5 C dxy 179 4.400057 7 C dxx
161 3.893753 7 C s 262 -3.514639 11 H s
Vector 190 Occ=0.000000D+00 E= 2.359970D+00
MO Center= 3.0D+00, 1.2D+00, -4.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.244219 4 C dyy 74 4.981098 4 C s
78 -4.801679 4 C s 198 4.802663 8 C s
262 -4.576725 11 H s 107 4.107565 5 C s
35 -3.784124 2 C s 124 -3.682680 5 C dyy
53 -3.538602 2 C dxx 39 3.407420 2 C s
Vector 191 Occ=0.000000D+00 E= 2.371548D+00
MO Center= 3.2D+00, 1.7D+00, -4.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.768557 8 C s 95 3.378509 4 C dyy
74 3.331952 4 C s 136 -3.301600 6 C s
107 3.070617 5 C s 262 -2.948341 11 H s
78 -2.836463 4 C s 35 -2.500328 2 C s
39 2.442557 2 C s 121 -2.430932 5 C dxx
Vector 192 Occ=0.000000D+00 E= 2.418799D+00
MO Center= 3.3D+00, 1.9D+00, -4.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.430032 5 C s 262 -2.575444 11 H s
53 -2.502298 2 C dxx 95 2.465448 4 C dyy
74 2.387089 4 C s 219 -2.201444 9 S s
60 2.153810 3 H s 35 -2.005639 2 C s
165 -1.764131 7 C s 93 -1.626794 4 C dxy
Vector 193 Occ=0.000000D+00 E= 2.499322D+00
MO Center= 2.4D+00, 1.6D-01, -3.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 9.118983 2 C dxx 60 -8.371580 3 H s
35 5.918767 2 C s 282 5.827479 13 H s
211 -5.661151 8 C dyy 262 5.401532 11 H s
39 -4.964410 2 C s 95 -4.801251 4 C dyy
93 4.069650 4 C dxy 190 -3.987883 8 C s
Vector 194 Occ=0.000000D+00 E= 2.521453D+00
MO Center= 3.3D+00, 1.8D+00, -4.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 8.770793 4 C s 39 -5.641792 2 C s
108 4.912162 5 C px 140 -3.954522 6 C s
82 3.682885 4 C s 136 -3.277541 6 C s
53 3.179264 2 C dxx 142 3.171422 6 C py
111 -3.016301 5 C s 60 -2.762203 3 H s
Vector 195 Occ=0.000000D+00 E= 2.530073D+00
MO Center= 2.9D+00, 1.1D+00, -3.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.042143 2 C dxx 60 -4.796512 3 H s
136 -4.718159 6 C s 39 -4.194393 2 C s
282 4.084720 13 H s 211 -3.559141 8 C dyy
107 3.447699 5 C s 150 3.388835 6 C dxx
209 -3.224774 8 C dxy 272 -2.828577 12 H s
Vector 196 Occ=0.000000D+00 E= 2.544381D+00
MO Center= -1.5D+01, -4.6D-01, 1.9D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.185025 10 H s 10 -5.500697 1 O s
11 -3.749943 1 O px 258 -2.705341 10 H px
253 -1.956278 10 H s 14 1.579737 1 O s
24 -1.505980 1 O dxx 15 1.047432 1 O px
251 -0.861109 10 H s 26 0.667014 1 O dxz
Vector 197 Occ=0.000000D+00 E= 2.683288D+00
MO Center= 3.1D+00, 1.3D+00, -3.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.250074 5 C s 169 -4.020004 7 C s
43 -3.437288 2 C s 107 -3.381811 5 C s
109 -3.048387 5 C py 93 2.840303 4 C dxy
83 -2.655157 4 C px 262 2.410502 11 H s
234 -2.272996 9 S py 142 -2.151398 6 C py
Vector 198 Occ=0.000000D+00 E= 2.826549D+00
MO Center= 2.7D+00, 7.5D-01, 1.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.709129 5 C s 198 -3.420750 8 C s
219 -3.228421 9 S s 142 -2.573651 6 C py
113 2.545714 5 C py 292 2.381967 14 H s
84 -2.346863 4 C py 43 -2.279269 2 C s
169 -1.897750 7 C s 83 -1.806853 4 C px
Vector 199 Occ=0.000000D+00 E= 2.857946D+00
MO Center= 2.6D+00, 5.3D-01, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.420782 5 C s 43 -3.622277 2 C s
198 -3.184265 8 C s 169 -3.028085 7 C s
142 -2.856782 6 C py 219 -2.840338 9 S s
292 2.732208 14 H s 83 -2.668943 4 C px
84 -2.630719 4 C py 45 -2.148677 2 C py
Vector 200 Occ=0.000000D+00 E= 2.937015D+00
MO Center= -1.5D+01, -4.7D-01, 1.9D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.129069 1 O s 27 -1.387395 1 O dyy
29 -1.351794 1 O dzz 251 -1.228109 10 H s
11 1.209674 1 O px 253 -1.034707 10 H s
258 0.651156 10 H px 14 -0.517494 1 O s
6 -0.502909 1 O s 26 -0.463719 1 O dxz
Vector 201 Occ=0.000000D+00 E= 2.995501D+00
MO Center= 2.0D+00, -9.0D-01, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.947693 5 C s 169 -1.008180 7 C s
135 0.925719 6 C pz 38 -0.915811 2 C pz
193 -0.864519 8 C pz 43 -0.837649 2 C s
142 -0.808853 6 C py 107 -0.758802 5 C s
83 -0.753964 4 C px 106 0.706370 5 C pz
Vector 202 Occ=0.000000D+00 E= 3.004295D+00
MO Center= 1.4D+00, -6.3D-01, -2.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.224852 4 C pz 193 -1.002662 8 C pz
73 -0.901467 4 C pz 189 0.752011 8 C pz
57 -0.696426 2 C dyz 123 0.508829 5 C dxz
38 0.496218 2 C pz 111 0.435348 5 C s
135 -0.384250 6 C pz 34 -0.365405 2 C pz
Vector 203 Occ=0.000000D+00 E= 3.027616D+00
MO Center= 2.2D+00, -4.3D-01, -2.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.399364 5 C s 43 -1.332388 2 C s
142 -1.162197 6 C py 169 -1.112737 7 C s
198 -1.061195 8 C s 135 -1.020990 6 C pz
107 -0.894874 5 C s 38 -0.879232 2 C pz
83 -0.875118 4 C px 84 -0.841727 4 C py
Vector 204 Occ=0.000000D+00 E= 3.039051D+00
MO Center= 6.5D-01, -9.6D-01, -1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.666620 3 H s 43 3.967135 2 C s
40 3.003302 2 C px 198 2.597489 8 C s
282 2.559782 13 H s 226 -2.461406 9 S s
109 1.925210 5 C py 53 -1.871895 2 C dxx
39 1.648071 2 C s 262 1.564955 11 H s
Vector 205 Occ=0.000000D+00 E= 3.053050D+00
MO Center= 2.5D+00, -9.6D-01, -3.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.691748 5 C s 198 -1.632413 8 C s
43 -1.464962 2 C s 169 -1.291057 7 C s
164 -1.261752 7 C pz 142 -1.198709 6 C py
83 -1.177219 4 C px 84 -1.141188 4 C py
45 -1.016624 2 C py 106 1.019056 5 C pz
Vector 206 Occ=0.000000D+00 E= 3.160709D+00
MO Center= 2.0D+00, -3.7D-01, -3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.745274 11 H s 78 4.285771 4 C s
80 -4.228203 4 C py 272 -3.596449 12 H s
39 -3.097565 2 C s 165 2.583400 7 C s
79 2.531016 4 C px 137 2.344218 6 C px
132 2.247406 6 C s 107 -2.187578 5 C s
Vector 207 Occ=0.000000D+00 E= 3.205789D+00
MO Center= 2.4D+00, -1.2D+00, -3.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.939868 6 C s 137 -3.724140 6 C px
282 -3.555450 13 H s 198 -3.488193 8 C s
272 3.436977 12 H s 82 3.287361 4 C s
194 -3.180692 8 C s 43 3.014188 2 C s
196 -2.952642 8 C py 107 -2.881281 5 C s
Vector 208 Occ=0.000000D+00 E= 3.216536D+00
MO Center= 2.1D+00, -6.5D-01, -3.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.318118 6 C s 107 -3.265591 5 C s
137 -3.177215 6 C px 272 3.174507 12 H s
140 3.109814 6 C s 282 -2.843411 13 H s
196 -2.299369 8 C py 194 -2.193672 8 C s
142 -2.089832 6 C py 132 -2.068340 6 C s
Vector 209 Occ=0.000000D+00 E= 3.257061D+00
MO Center= 1.8D+00, -7.0D-01, -2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -1.322541 8 C s 111 1.306187 5 C s
113 1.115984 5 C py 142 -1.069732 6 C py
136 1.047094 6 C s 226 -0.940225 9 S s
140 0.838362 6 C s 49 -0.801668 2 C dxz
107 -0.805598 5 C s 112 0.761851 5 C px
Vector 210 Occ=0.000000D+00 E= 3.278484D+00
MO Center= 1.9D+00, -6.4D-01, -2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.860777 2 C dyz 117 0.766747 5 C dxz
88 -0.754149 4 C dxz 148 0.732764 6 C dyz
198 -0.650872 8 C s 204 0.616779 8 C dxz
175 -0.543092 7 C dxz 82 0.529342 4 C s
111 0.515015 5 C s 169 -0.488716 7 C s
Vector 211 Occ=0.000000D+00 E= 3.324756D+00
MO Center= 2.2D+00, -1.0D+00, -2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.337266 5 C s 164 1.002391 7 C pz
106 0.806408 5 C pz 55 0.748171 2 C dxz
193 -0.745220 8 C pz 113 0.740842 5 C py
198 -0.738466 8 C s 142 -0.734074 6 C py
160 -0.690647 7 C pz 77 -0.676966 4 C pz
Vector 212 Occ=0.000000D+00 E= 3.352225D+00
MO Center= 2.0D+00, -5.9D-01, -2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 8.882982 4 C s 39 -5.920421 2 C s
194 4.291648 8 C s 40 -3.970696 2 C px
107 -3.739200 5 C s 136 3.537241 6 C s
80 -3.404105 4 C py 226 -2.878149 9 S s
60 -2.497919 3 H s 113 2.294554 5 C py
Vector 213 Occ=0.000000D+00 E= 3.375472D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.613810 1 O s 24 -2.364277 1 O dxx
14 -1.959431 1 O s 29 -1.901445 1 O dzz
27 -1.889865 1 O dyy 253 0.909825 10 H s
251 0.771289 10 H s 252 -0.550650 10 H s
6 -0.475729 1 O s 2 -0.355178 1 O s
Vector 214 Occ=0.000000D+00 E= 3.389999D+00
MO Center= 1.9D+00, -6.0D-01, -2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.333413 4 C s 39 -2.942952 2 C s
165 -2.041920 7 C s 198 1.937702 8 C s
80 -1.835183 4 C py 82 -1.644116 4 C s
136 1.604600 6 C s 111 -1.574854 5 C s
226 -1.502504 9 S s 74 -1.487537 4 C s
Vector 215 Occ=0.000000D+00 E= 3.445530D+00
MO Center= 2.1D+00, -9.2D-01, -2.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.646744 8 C s 198 -4.224184 8 C s
107 -4.197874 5 C s 82 3.660608 4 C s
39 -3.547966 2 C s 136 2.862122 6 C s
78 2.724968 4 C s 79 2.549616 4 C px
153 -2.525354 6 C dyy 190 -2.286873 8 C s
Vector 216 Occ=0.000000D+00 E= 3.464434D+00
MO Center= 2.1D+00, -7.3D-01, -2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.717806 2 C s 272 2.278938 12 H s
40 1.887997 2 C px 107 -1.884479 5 C s
194 -1.892489 8 C s 282 -1.858072 13 H s
78 -1.798848 4 C s 138 -1.703866 6 C py
80 1.691837 4 C py 137 -1.644816 6 C px
Vector 217 Occ=0.000000D+00 E= 3.487185D+00
MO Center= 1.9D+00, -5.6D-01, -2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.220087 2 C s 194 -3.551919 8 C s
136 -3.439638 6 C s 40 3.377545 2 C px
196 -2.822746 8 C py 80 2.794272 4 C py
108 2.652517 5 C px 35 -2.522102 2 C s
262 -2.335605 11 H s 111 -2.293644 5 C s
Vector 218 Occ=0.000000D+00 E= 3.503505D+00
MO Center= 2.0D+00, -3.4D-01, -2.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.207210 5 C s 39 2.845693 2 C s
43 -2.334084 2 C s 169 2.182558 7 C s
137 1.808201 6 C px 151 -1.767805 6 C dxy
180 -1.633388 7 C dxy 272 -1.637840 12 H s
103 -1.573590 5 C s 209 -1.578128 8 C dxy
Vector 219 Occ=0.000000D+00 E= 3.511830D+00
MO Center= 2.1D+00, -1.0D+00, -3.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.807775 6 C dxz 177 -0.796552 7 C dyz
107 -0.789038 5 C s 49 0.770310 2 C dxz
55 -0.746384 2 C dxz 210 0.748304 8 C dxz
111 0.667641 5 C s 169 -0.646178 7 C s
152 -0.608338 6 C dxz 90 -0.603325 4 C dyz
Vector 220 Occ=0.000000D+00 E= 3.519724D+00
MO Center= 1.7D+00, -4.6D-01, -2.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.901216 5 C s 117 -0.841815 5 C dxz
206 -0.836408 8 C dyz 51 0.827348 2 C dyz
96 0.812887 4 C dyz 57 -0.729116 2 C dyz
39 -0.707781 2 C s 94 -0.631654 4 C dxz
90 -0.623559 4 C dyz 123 0.624848 5 C dxz
Vector 221 Occ=0.000000D+00 E= 3.536660D+00
MO Center= 1.8D+00, -7.7D-01, -2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.146905 5 C s 165 -2.712725 7 C s
169 -2.433142 7 C s 109 -2.138999 5 C py
282 2.137515 13 H s 79 -2.064746 4 C px
35 2.054094 2 C s 80 1.724443 4 C py
43 1.705060 2 C s 195 1.680667 8 C px
Vector 222 Occ=0.000000D+00 E= 3.553017D+00
MO Center= 2.0D+00, -1.1D+00, -2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.310478 5 C s 194 -3.472444 8 C s
111 -3.124649 5 C s 43 2.417225 2 C s
44 1.975721 2 C px 40 1.880388 2 C px
165 -1.805687 7 C s 138 -1.665986 6 C py
112 1.641365 5 C px 199 -1.563595 8 C px
Vector 223 Occ=0.000000D+00 E= 3.560646D+00
MO Center= 1.9D+00, -9.7D-01, -2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.659359 5 C s 194 -3.926199 8 C s
40 2.114574 2 C px 44 2.091787 2 C px
79 -2.032339 4 C px 39 2.015475 2 C s
112 1.708560 5 C px 78 -1.698371 4 C s
84 1.455759 4 C py 199 -1.392395 8 C px
Vector 224 Occ=0.000000D+00 E= 3.585140D+00
MO Center= 1.7D+00, -6.7D-01, -2.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.147097 2 C s 136 -5.494315 6 C s
111 4.847400 5 C s 78 -4.248205 4 C s
107 4.016408 5 C s 80 3.464474 4 C py
109 -2.825941 5 C py 169 -2.790753 7 C s
43 -2.728866 2 C s 262 -2.287099 11 H s
Vector 225 Occ=0.000000D+00 E= 3.593885D+00
MO Center= 2.1D+00, -5.5D-01, -2.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.758141 6 C s 111 -3.215207 5 C s
39 -2.930289 2 C s 78 2.181349 4 C s
43 2.131900 2 C s 109 1.999828 5 C py
80 -1.783143 4 C py 107 -1.689003 5 C s
169 1.623356 7 C s 137 -1.467716 6 C px
Vector 226 Occ=0.000000D+00 E= 3.650721D+00
MO Center= 2.1D+00, -2.1D-01, -2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 6.710355 4 C s 39 -3.751620 2 C s
74 -3.632509 4 C s 107 -2.668236 5 C s
194 2.602092 8 C s 60 -2.530606 3 H s
262 2.391369 11 H s 35 2.246382 2 C s
40 -2.199060 2 C px 136 -2.159395 6 C s
Vector 227 Occ=0.000000D+00 E= 3.688637D+00
MO Center= 1.9D+00, -7.7D-01, -2.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.653608 8 C s 39 -7.061335 2 C s
165 -6.332502 7 C s 78 6.094525 4 C s
40 -4.691585 2 C px 169 4.481576 7 C s
60 -3.443357 3 H s 80 -3.068333 4 C py
35 2.873661 2 C s 107 -2.824635 5 C s
Vector 228 Occ=0.000000D+00 E= 3.713622D+00
MO Center= 1.9D+00, -1.1D+00, -2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.819711 2 C s 78 -4.764120 4 C s
198 -4.243507 8 C s 165 3.411473 7 C s
111 -3.350285 5 C s 107 3.301814 5 C s
40 3.282623 2 C px 195 -2.684501 8 C px
112 2.615283 5 C px 82 2.476768 4 C s
Vector 229 Occ=0.000000D+00 E= 3.750728D+00
MO Center= 1.9D+00, -4.6D-01, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.956270 5 C dxz 117 -0.944940 5 C dxz
51 0.917869 2 C dyz 57 -0.848643 2 C dyz
81 0.783723 4 C pz 177 -0.751461 7 C dyz
96 -0.724554 4 C dyz 90 0.663107 4 C dyz
183 0.597585 7 C dyz 139 -0.507503 6 C pz
Vector 230 Occ=0.000000D+00 E= 3.769848D+00
MO Center= 1.9D+00, -1.1D+00, -2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.093040 2 C dxz 212 -1.010208 8 C dyz
206 0.895520 8 C dyz 49 -0.878443 2 C dxz
197 -0.811095 8 C pz 152 -0.777231 6 C dxz
125 0.769250 5 C dyz 119 -0.728137 5 C dyz
42 0.681578 2 C pz 146 0.663550 6 C dxz
Vector 231 Occ=0.000000D+00 E= 3.783003D+00
MO Center= 1.8D+00, -7.4D-01, -2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.058259 4 C s 96 0.997823 4 C dyz
226 0.922877 9 S s 175 -0.906708 7 C dxz
262 -0.898318 11 H s 111 0.844912 5 C s
90 -0.830781 4 C dyz 43 -0.781385 2 C s
181 0.724452 7 C dxz 88 -0.688601 4 C dxz
Vector 232 Occ=0.000000D+00 E= 3.786650D+00
MO Center= 2.0D+00, -6.2D-01, -2.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 4.761215 7 C s 136 -3.983096 6 C s
39 3.787338 2 C s 194 -3.761345 8 C s
107 3.466247 5 C s 169 -3.025831 7 C s
272 -2.622181 12 H s 132 2.542012 6 C s
262 -2.455295 11 H s 113 -2.416224 5 C py
Vector 233 Occ=0.000000D+00 E= 3.806106D+00
MO Center= 2.1D+00, -1.0D+00, -2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 10.131854 4 C s 39 -7.979107 2 C s
107 -6.766883 5 C s 165 -5.837476 7 C s
136 4.281882 6 C s 194 4.068059 8 C s
40 -3.725710 2 C px 161 3.580397 7 C s
80 -3.506149 4 C py 196 2.902812 8 C py
Vector 234 Occ=0.000000D+00 E= 3.817492D+00
MO Center= 2.4D+00, -9.1D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.050010 6 C dyz 154 -1.046846 6 C dyz
43 0.962442 2 C s 177 0.942989 7 C dyz
125 -0.928561 5 C dyz 60 0.921371 3 H s
119 0.844846 5 C dyz 183 -0.776651 7 C dyz
107 0.765181 5 C s 226 -0.759093 9 S s
Vector 235 Occ=0.000000D+00 E= 3.830019D+00
MO Center= 1.8D+00, -8.4D-01, -2.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.338371 5 C s 169 -4.861496 7 C s
78 -4.621779 4 C s 43 4.338925 2 C s
199 3.975374 8 C px 60 3.296618 3 H s
282 -3.128612 13 H s 35 -3.081403 2 C s
53 -2.852324 2 C dxx 211 2.748369 8 C dyy
Vector 236 Occ=0.000000D+00 E= 3.869318D+00
MO Center= 2.2D+00, -5.6D-01, -2.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.427877 2 C dxz 125 -1.310881 5 C dyz
152 1.285191 6 C dxz 96 1.142389 4 C dyz
78 1.108537 4 C s 219 1.044293 9 S s
183 1.007280 7 C dyz 94 -0.998818 4 C dxz
165 -0.978417 7 C s 81 -0.961417 4 C pz
Vector 237 Occ=0.000000D+00 E= 3.891821D+00
MO Center= 2.4D+00, -6.5D-01, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 16.778096 7 C s 194 -13.021377 8 C s
78 -10.707690 4 C s 136 -10.743996 6 C s
107 10.673595 5 C s 39 9.854500 2 C s
40 5.447750 2 C px 137 4.693228 6 C px
196 -4.190245 8 C py 167 4.047488 7 C py
Vector 238 Occ=0.000000D+00 E= 3.899040D+00
MO Center= 2.4D+00, -1.6D-01, -5.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.691870 7 C s 78 -4.768996 4 C s
107 4.071137 5 C s 43 3.764402 2 C s
82 3.564342 4 C s 209 -3.184265 8 C dxy
169 -3.088888 7 C s 136 -2.871740 6 C s
45 -2.599863 2 C py 39 2.528707 2 C s
Vector 239 Occ=0.000000D+00 E= 3.929316D+00
MO Center= 2.8D+00, 4.6D-01, 1.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 6.533027 4 C s 165 -6.111450 7 C s
107 -5.580406 5 C s 136 3.730570 6 C s
39 -3.422740 2 C s 194 3.136535 8 C s
219 -3.056189 9 S s 43 2.999701 2 C s
112 2.960171 5 C px 108 2.559663 5 C px
Vector 240 Occ=0.000000D+00 E= 3.943861D+00
MO Center= 2.5D+00, -2.2D-01, -1.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.725996 6 C s 107 -5.001740 5 C s
165 -4.881711 7 C s 194 3.816291 8 C s
198 -3.211576 8 C s 109 3.025121 5 C py
219 -3.028886 9 S s 39 -2.796617 2 C s
78 2.784752 4 C s 43 2.642614 2 C s
Vector 241 Occ=0.000000D+00 E= 3.957794D+00
MO Center= 2.9D+00, 8.0D-01, 2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.991311 6 C s 109 2.541624 5 C py
107 -2.402634 5 C s 138 2.251629 6 C py
194 2.248007 8 C s 219 -2.256700 9 S s
198 -1.976994 8 C s 165 -1.896558 7 C s
108 -1.860599 5 C px 82 1.697884 4 C s
Vector 242 Occ=0.000000D+00 E= 3.976962D+00
MO Center= 2.4D+00, -8.8D-02, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.601148 8 C s 219 3.416814 9 S s
136 2.919039 6 C s 43 2.611867 2 C s
111 -2.570513 5 C s 41 -2.452758 2 C py
108 -2.275785 5 C px 82 -2.163136 4 C s
218 2.103132 9 S s 170 1.959962 7 C px
Vector 243 Occ=0.000000D+00 E= 4.058050D+00
MO Center= 3.0D+00, 1.2D+00, 3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.578736 7 C s 39 3.116071 2 C s
109 -3.123631 5 C py 78 -2.907827 4 C s
136 -2.911328 6 C s 80 2.769781 4 C py
194 -2.743079 8 C s 107 2.665110 5 C s
140 -2.632686 6 C s 111 -2.604724 5 C s
Vector 244 Occ=0.000000D+00 E= 4.076136D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 1.209271 10 H pz 260 -0.643714 10 H pz
26 -0.317414 1 O dxz 255 0.196545 10 H px
5 -0.153491 1 O pz 256 0.154121 10 H py
9 0.147234 1 O pz 17 0.125434 1 O pz
258 -0.104624 10 H px 259 -0.082041 10 H py
Vector 245 Occ=0.000000D+00 E= 4.076136D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.224630 10 H py 259 -0.651890 10 H py
25 -0.329883 1 O dxy 257 -0.157776 10 H pz
4 -0.155440 1 O py 8 0.149105 1 O py
16 0.127028 1 O py 260 0.083986 10 H pz
19 0.063821 1 O dxy 28 0.051178 1 O dyz
Vector 246 Occ=0.000000D+00 E= 4.079751D+00
MO Center= 2.1D+00, -4.7D-01, -1.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 5.155436 6 C s 45 4.682873 2 C py
199 -4.541364 8 C px 82 -4.176475 4 C s
138 3.494691 6 C py 54 -3.314120 2 C dxy
170 -3.189557 7 C px 142 -2.841656 6 C py
108 -2.710620 5 C px 83 2.651695 4 C px
Vector 247 Occ=0.000000D+00 E= 4.137525D+00
MO Center= 5.1D-01, -7.4D-01, -1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.522033 4 C dxy 165 1.292248 7 C s
136 -1.062262 6 C s 107 1.019571 5 C s
43 0.930343 2 C s 122 0.852846 5 C dxy
262 0.833073 11 H s 65 0.823952 3 H pz
53 0.767756 2 C dxx 55 -0.763285 2 C dxz
Vector 248 Occ=0.000000D+00 E= 4.146701D+00
MO Center= 1.5D+00, -7.1D-01, -2.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.251639 4 C dxy 165 4.610870 7 C s
53 3.784682 2 C dxx 60 -3.780299 3 H s
262 3.763321 11 H s 209 -3.665637 8 C dxy
56 -3.631782 2 C dyy 107 3.547095 5 C s
136 -3.455918 6 C s 43 3.085687 2 C s
Vector 249 Occ=0.000000D+00 E= 4.178093D+00
MO Center= 1.4D+00, -1.8D-01, -2.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.841293 11 H pz 96 0.783526 4 C dyz
270 -0.776800 11 H pz 90 -0.692454 4 C dyz
287 -0.584941 13 H pz 94 -0.499474 4 C dxz
290 0.482753 13 H pz 277 -0.471376 12 H pz
206 -0.448928 8 C dyz 88 0.428865 4 C dxz
Vector 250 Occ=0.000000D+00 E= 4.199968D+00
MO Center= 3.5D+00, -7.4D-01, -4.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 1.024553 12 H pz 280 -0.897039 12 H pz
152 0.821651 6 C dxz 146 -0.778565 6 C dxz
139 0.466298 6 C pz 212 0.420104 8 C dyz
206 -0.365002 8 C dyz 287 -0.354324 13 H pz
198 -0.335283 8 C s 290 0.336481 13 H pz
Vector 251 Occ=0.000000D+00 E= 4.205310D+00
MO Center= 4.7D-01, -1.4D+00, -1.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.780615 13 H pz 65 -0.743197 3 H pz
68 0.714685 3 H pz 55 0.710696 2 C dxz
290 -0.704665 13 H pz 42 -0.556069 2 C pz
49 -0.555747 2 C dxz 212 -0.535283 8 C dyz
197 0.526141 8 C pz 111 -0.505629 5 C s
Vector 252 Occ=0.000000D+00 E= 4.254968D+00
MO Center= 1.7D+00, -6.9D-01, -2.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.000030 6 C s 194 3.775987 8 C s
39 -3.622302 2 C s 211 -3.159428 8 C dyy
53 3.042083 2 C dxx 60 -2.887347 3 H s
165 -2.856729 7 C s 169 2.666444 7 C s
35 2.650749 2 C s 190 -2.588524 8 C s
Vector 253 Occ=0.000000D+00 E= 4.271610D+00
MO Center= 1.5D+00, -4.5D-01, -2.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.469476 2 C s 136 -3.908040 6 C s
53 -3.845455 2 C dxx 60 3.817649 3 H s
107 2.987043 5 C s 35 -2.726620 2 C s
194 -2.256356 8 C s 78 -2.080018 4 C s
95 1.753243 4 C dyy 165 1.635657 7 C s
Vector 254 Occ=0.000000D+00 E= 4.280088D+00
MO Center= 1.8D+00, -1.0D+00, -2.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 4.558251 4 C s 282 -3.754625 13 H s
111 3.081119 5 C s 194 -3.090284 8 C s
190 2.945271 8 C s 211 2.854930 8 C dyy
107 -2.585351 5 C s 198 2.337262 8 C s
108 2.247500 5 C px 138 -2.256267 6 C py
Vector 255 Occ=0.000000D+00 E= 4.315532D+00
MO Center= 2.2D+00, -4.0D-01, -2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 10.744485 4 C s 39 -8.024873 2 C s
107 -6.272106 5 C s 194 4.667943 8 C s
272 -4.235960 12 H s 74 -4.179092 4 C s
53 4.091090 2 C dxx 60 -3.621183 3 H s
165 -3.580885 7 C s 262 3.558238 11 H s
Vector 256 Occ=0.000000D+00 E= 4.359330D+00
MO Center= 3.1D+00, 1.4D+00, 4.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.010923 5 C s 165 5.001765 7 C s
219 -4.992823 9 S s 78 -4.707561 4 C s
218 -4.305520 9 S s 169 -4.160160 7 C s
39 4.063017 2 C s 194 -3.163424 8 C s
43 -2.886261 2 C s 74 2.857100 4 C s
Vector 257 Occ=0.000000D+00 E= 4.411214D+00
MO Center= 2.6D+00, -8.9D-02, -3.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 7.995118 5 C s 78 -4.918383 4 C s
136 -3.908884 6 C s 74 3.454590 4 C s
198 3.421065 8 C s 79 -3.233329 4 C px
132 2.994458 6 C s 95 2.870452 4 C dyy
124 -2.868031 5 C dyy 121 -2.504467 5 C dxx
Vector 258 Occ=0.000000D+00 E= 4.425289D+00
MO Center= 1.8D+00, -8.8D-01, -2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.612313 8 C s 39 -4.258525 2 C s
112 -3.610864 5 C px 142 3.236733 6 C py
140 -3.217373 6 C s 107 -2.974231 5 C s
219 2.624119 9 S s 93 -2.352131 4 C dxy
136 2.353122 6 C s 113 -2.329977 5 C py
Vector 259 Occ=0.000000D+00 E= 4.471479D+00
MO Center= -1.5D+01, -4.8D-01, 1.9D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 1.300678 10 H s 255 1.253609 10 H px
252 -0.940046 10 H s 24 0.811462 1 O dxx
11 0.620092 1 O px 14 -0.609105 1 O s
258 -0.573514 10 H px 3 0.499557 1 O px
15 -0.465250 1 O px 26 -0.305195 1 O dxz
Vector 260 Occ=0.000000D+00 E= 4.478994D+00
MO Center= 1.2D+00, -1.1D-03, -1.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.475456 2 C py 80 4.146076 4 C py
39 3.953144 2 C s 108 3.812775 5 C px
195 -3.806554 8 C px 79 3.771424 4 C px
136 -3.574828 6 C s 140 -3.521458 6 C s
138 -3.302199 6 C py 262 -3.270058 11 H s
Vector 261 Occ=0.000000D+00 E= 4.516167D+00
MO Center= 1.7D+00, -9.3D-01, -2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.532821 8 C s 194 -6.826529 8 C s
82 -6.199821 4 C s 39 4.967494 2 C s
169 -4.413784 7 C s 111 4.220736 5 C s
107 -4.134264 5 C s 165 3.543560 7 C s
262 -3.070868 11 H s 41 -2.978346 2 C py
Vector 262 Occ=0.000000D+00 E= 4.530338D+00
MO Center= 1.9D+00, -1.3D+00, -2.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.560996 7 C s 136 3.650260 6 C s
41 -3.362318 2 C py 199 -3.205264 8 C px
111 -3.066358 5 C s 196 -2.895248 8 C py
138 2.778985 6 C py 109 2.582944 5 C py
282 -2.571492 13 H s 195 2.449426 8 C px
Vector 263 Occ=0.000000D+00 E= 4.585389D+00
MO Center= 2.5D+00, -6.1D-01, -3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.413630 4 C dxy 43 -5.426981 2 C s
262 4.732658 11 H s 53 4.252147 2 C dxx
60 -4.200590 3 H s 209 -4.193282 8 C dxy
39 4.093598 2 C s 112 -3.650334 5 C px
122 3.460449 5 C dxy 165 -3.329867 7 C s
Vector 264 Occ=0.000000D+00 E= 4.642711D+00
MO Center= 1.7D+00, -4.8D-01, -2.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.526463 3 H s 53 -6.418976 2 C dxx
107 6.035030 5 C s 35 -4.653784 2 C s
262 -4.640269 11 H s 282 -4.450019 13 H s
74 4.273928 4 C s 43 4.091737 2 C s
122 3.954821 5 C dxy 95 3.840188 4 C dyy
Vector 265 Occ=0.000000D+00 E= 4.876787D+00
MO Center= 1.3D+00, -7.1D-01, -2.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 3.108320 12 H s 39 2.771450 2 C s
113 -2.737703 5 C py 136 -2.592317 6 C s
198 2.444654 8 C s 226 2.268546 9 S s
150 -2.184226 6 C dxx 169 -1.921739 7 C s
78 1.791871 4 C s 84 1.774843 4 C py
Vector 266 Occ=0.000000D+00 E= 4.972538D+00
MO Center= 1.9D+00, -1.1D+00, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.474668 8 C dxy 262 3.203652 11 H s
282 -2.982605 13 H s 93 2.605746 4 C dxy
165 2.306200 7 C s 194 2.183533 8 C s
107 -2.088355 5 C s 103 1.872668 5 C s
124 1.681626 5 C dyy 95 -1.621141 4 C dyy
Vector 267 Occ=0.000000D+00 E= 5.120198D+00
MO Center= 2.1D+00, -7.0D-01, -3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.026032 8 C s 112 -3.138005 5 C px
113 -2.983630 5 C py 226 2.985086 9 S s
82 -2.956712 4 C s 111 2.814852 5 C s
93 -2.597781 4 C dxy 43 -2.510407 2 C s
169 -2.455488 7 C s 122 -2.377342 5 C dxy
Vector 268 Occ=0.000000D+00 E= 5.263944D+00
MO Center= 1.3D+00, -7.1D-01, -2.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 1.511265 8 C px 111 1.438919 5 C s
76 -1.429434 4 C py 198 1.390203 8 C s
169 -1.350601 7 C s 200 1.353887 8 C py
37 -1.343596 2 C py 134 -1.336330 6 C py
192 -1.292998 8 C py 54 -1.198937 2 C dxy
Vector 269 Occ=0.000000D+00 E= 5.266790D+00
MO Center= 3.1D+00, -8.1D-01, -3.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.709492 2 C s 198 -2.675838 8 C s
141 -2.411564 6 C px 112 1.839921 5 C px
133 1.732542 6 C px 111 -1.714645 5 C s
162 1.557889 7 C px 273 1.517854 12 H s
274 1.469879 12 H s 191 1.362910 8 C px
Vector 270 Occ=0.000000D+00 E= 5.340721D+00
MO Center= 6.3D-01, -8.4D-01, -1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.014949 2 C dxx 95 -2.987376 4 C dyy
262 2.904154 11 H s 60 -2.871640 3 H s
93 2.875720 4 C dxy 35 2.847631 2 C s
211 -2.115692 8 C dyy 44 -1.919789 2 C px
74 -1.904740 4 C s 169 1.788778 7 C s
Vector 271 Occ=0.000000D+00 E= 5.346821D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.487122 1 O pz 5 -1.247926 1 O pz
13 -0.851224 1 O pz 17 0.281568 1 O pz
7 0.238180 1 O px 3 -0.199871 1 O px
257 -0.195532 10 H pz 11 -0.136342 1 O px
260 0.135529 10 H pz 8 0.068020 1 O py
Vector 272 Occ=0.000000D+00 E= 5.346821D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.505456 1 O py 4 -1.263312 1 O py
12 -0.861721 1 O py 16 0.285041 1 O py
256 -0.197943 10 H py 259 0.137199 10 H py
9 -0.073967 1 O pz 5 0.062070 1 O pz
13 0.042338 1 O pz 19 -0.033238 1 O dxy
Vector 273 Occ=0.000000D+00 E= 5.413750D+00
MO Center= 1.9D+00, -7.3D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.665724 2 C dxy 37 2.551247 2 C py
104 2.110877 5 C px 75 2.082734 4 C px
134 -1.969488 6 C py 191 -1.764193 8 C px
82 1.712372 4 C s 140 -1.716801 6 C s
151 1.711574 6 C dxy 45 -1.690353 2 C py
Vector 274 Occ=0.000000D+00 E= 6.224259D+00
MO Center= -1.5D+01, -4.6D-01, 1.9D+00, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -2.062743 10 H s 7 1.989077 1 O px
24 1.317521 1 O dxx 3 -1.215018 1 O px
255 0.901570 10 H px 10 0.841129 1 O s
258 0.787502 10 H px 11 0.601795 1 O px
251 -0.558970 10 H s 26 -0.434636 1 O dxz
Vector 275 Occ=0.000000D+00 E= 7.107075D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.293789 1 O dyz 21 -0.723245 1 O dyy
23 0.700230 1 O dzz 28 -0.594765 1 O dyz
27 0.332481 1 O dyy 29 -0.321901 1 O dzz
20 0.259947 1 O dxz 19 0.163564 1 O dxy
26 -0.119499 1 O dxz 25 -0.075191 1 O dxy
Vector 276 Occ=0.000000D+00 E= 7.107076D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.423316 1 O dyz 21 0.651448 1 O dyy
28 -0.654309 1 O dyz 23 -0.642343 1 O dzz
27 -0.299476 1 O dyy 29 0.295290 1 O dzz
19 0.263839 1 O dxy 20 -0.162790 1 O dxz
25 -0.121289 1 O dxy 26 0.074835 1 O dxz
Vector 277 Occ=0.000000D+00 E= 7.258634D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.859089 1 O dxz 26 -1.065676 1 O dxz
18 0.311852 1 O dxx 23 -0.303156 1 O dzz
19 0.290871 1 O dxy 260 0.267338 10 H pz
24 -0.178762 1 O dxx 29 0.173777 1 O dzz
25 -0.166735 1 O dxy 13 -0.160635 1 O pz
Vector 278 Occ=0.000000D+00 E= 7.258634D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.932901 1 O dxy 25 -1.107986 1 O dxy
20 -0.306207 1 O dxz 22 -0.298202 1 O dyz
259 0.270770 10 H py 26 0.175526 1 O dxz
28 0.170937 1 O dyz 12 -0.162697 1 O py
21 -0.056038 1 O dyy 23 0.048446 1 O dzz
Vector 279 Occ=0.000000D+00 E= 7.758588D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.545175 1 O s 252 -2.093088 10 H s
11 1.430136 1 O px 18 -1.157851 1 O dxx
258 1.049087 10 H px 24 0.742693 1 O dxx
27 -0.614776 1 O dyy 29 -0.581641 1 O dzz
21 0.567198 1 O dyy 20 0.548462 1 O dxz
Vector 280 Occ=0.000000D+00 E= 8.773598D+00
MO Center= 1.9D+00, -4.7D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.488233 4 C s 103 3.349045 5 C s
35 3.229790 2 C s 107 2.819664 5 C s
132 2.672649 6 C s 190 2.463294 8 C s
78 2.403038 4 C s 161 2.266942 7 C s
39 2.047448 2 C s 89 -1.583546 4 C dyy
Vector 281 Occ=0.000000D+00 E= 8.909161D+00
MO Center= 1.9D+00, -7.8D-01, -2.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.886078 5 C s 107 3.715764 5 C s
190 -3.732516 8 C s 35 -3.383753 2 C s
194 -3.320280 8 C s 132 2.618124 6 C s
39 -2.528575 2 C s 120 -1.838673 5 C dzz
115 -1.817063 5 C dxx 118 -1.799287 5 C dyy
Vector 282 Occ=0.000000D+00 E= 8.918888D+00
MO Center= 2.2D+00, -1.0D+00, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.639387 7 C s 74 -3.647841 4 C s
132 3.056777 6 C s 136 2.965484 6 C s
39 -2.430788 2 C s 165 2.235911 7 C s
35 -2.073327 2 C s 78 -1.958763 4 C s
194 1.926276 8 C s 173 -1.871628 7 C dxx
Vector 283 Occ=0.000000D+00 E= 9.131838D+00
MO Center= 1.9D+00, -6.0D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 8.237818 7 C s 78 -6.817601 4 C s
165 -4.298143 7 C s 39 4.051158 2 C s
107 3.459481 5 C s 161 -3.416782 7 C s
74 -3.311578 4 C s 43 -3.252964 2 C s
111 -3.239078 5 C s 82 2.964470 4 C s
Vector 284 Occ=0.000000D+00 E= 9.160900D+00
MO Center= 2.1D+00, -8.2D-01, -3.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.777938 2 C s 111 -6.801588 5 C s
198 -6.354111 8 C s 136 -5.504667 6 C s
194 5.062327 8 C s 107 4.973187 5 C s
39 -4.443846 2 C s 112 3.715945 5 C px
132 -3.047400 6 C s 140 2.979664 6 C s
Vector 285 Occ=0.000000D+00 E= 9.248743D+00
MO Center= 2.1D+00, -1.1D+00, -2.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.906302 7 C s 194 -6.397668 8 C s
136 -6.071584 6 C s 39 5.766925 2 C s
78 -5.310094 4 C s 107 5.183556 5 C s
198 3.408854 8 C s 161 2.956943 7 C s
169 -2.884448 7 C s 190 -2.445232 8 C s
Vector 286 Occ=0.000000D+00 E= 1.252369D+01
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 5.266634 9 S s 219 4.387676 9 S s
216 -3.193631 9 S s 198 2.744408 8 C s
239 -2.512184 9 S dxx 242 -2.511223 9 S dyy
244 -2.512637 9 S dzz 113 -2.387624 5 C py
112 -2.075596 5 C px 250 -2.032164 9 S dzz
Vector 287 Occ=0.000000D+00 E= 1.756499D+01
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.646381 4 C s 108 1.248888 5 C px
82 -1.237506 4 C s 223 -1.240816 9 S px
220 1.084966 9 S px 43 -1.029729 2 C s
198 0.985923 8 C s 230 0.893356 9 S px
79 0.861643 4 C px 45 0.806920 2 C py
Vector 288 Occ=0.000000D+00 E= 1.760943D+01
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.389431 9 S pz 222 -1.211012 9 S pz
232 -1.027036 9 S pz 235 0.944938 9 S pz
226 0.840545 9 S s 113 -0.507640 5 C py
136 -0.436335 6 C s 238 -0.418590 9 S pz
292 -0.410970 14 H s 112 -0.329802 5 C px
Vector 289 Occ=0.000000D+00 E= 1.773644D+01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.115455 1 O s 10 4.343287 1 O s
21 -3.291838 1 O dyy 23 -3.291290 1 O dzz
18 -3.269381 1 O dxx 27 -2.370836 1 O dyy
29 -2.369974 1 O dzz 24 -2.335523 1 O dxx
2 -1.983054 1 O s 14 -1.086837 1 O s
Vector 290 Occ=0.000000D+00 E= 1.791662D+01
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.742940 4 C s 136 2.734357 6 C s
107 -2.485927 5 C s 198 -2.302711 8 C s
109 2.078518 5 C py 165 -1.888851 7 C s
39 -1.608278 2 C s 137 -1.335875 6 C px
234 1.318408 9 S py 224 1.277839 9 S py
Vector 291 Occ=0.000000D+00 E= 3.454620D+01
MO Center= 2.1D+00, -9.1D-01, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 3.389473 7 C s 78 3.244300 4 C s
169 -2.881963 7 C s 165 2.832807 7 C s
35 2.733616 2 C s 74 2.405807 4 C s
132 2.409391 6 C s 136 2.294310 6 C s
157 -2.282157 7 C s 103 2.122933 5 C s
Vector 292 Occ=0.000000D+00 E= 3.572722D+01
MO Center= 1.9D+00, -1.3D+00, -2.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.544698 8 C s 39 3.714759 2 C s
35 3.526864 2 C s 136 -3.412352 6 C s
169 3.375744 7 C s 190 3.244149 8 C s
132 -3.041836 6 C s 165 -2.885868 7 C s
198 -2.683742 8 C s 31 -2.466826 2 C s
Vector 293 Occ=0.000000D+00 E= 3.586497D+01
MO Center= 2.2D+00, -1.3D+00, -3.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.936687 2 C s 43 -5.814067 2 C s
169 5.522269 7 C s 194 -4.273640 8 C s
165 -4.071143 7 C s 161 -4.046083 7 C s
136 4.010795 6 C s 112 -3.410735 5 C px
140 -3.335458 6 C s 142 3.246313 6 C py
Vector 294 Occ=0.000000D+00 E= 3.591389D+01
MO Center= 1.7D+00, -2.6D-01, -2.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.424336 7 C s 78 -6.599042 4 C s
74 -4.436711 4 C s 136 4.112331 6 C s
194 4.129582 8 C s 82 3.623815 4 C s
70 3.602682 4 C s 198 -3.230612 8 C s
43 -3.054852 2 C s 142 3.065578 6 C py
Vector 295 Occ=0.000000D+00 E= 3.625041D+01
MO Center= 1.8D+00, -7.1D-01, -2.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.159485 5 C s 198 7.752712 8 C s
39 5.928150 2 C s 194 -5.928597 8 C s
107 -5.816114 5 C s 43 -5.774041 2 C s
169 -3.585220 7 C s 165 3.537189 7 C s
82 -3.418079 4 C s 112 -3.332805 5 C px
Vector 296 Occ=0.000000D+00 E= 3.644881D+01
MO Center= 2.5D+00, -2.3D-01, -3.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 7.807654 5 C s 136 -7.151353 6 C s
78 -5.458782 4 C s 165 4.158288 7 C s
103 3.782070 5 C s 194 -3.040951 8 C s
39 2.985427 2 C s 99 -2.982796 5 C s
43 2.718276 2 C s 74 -2.703511 4 C s
Vector 297 Occ=0.000000D+00 E= 6.568133D+01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.407408 1 O s 2 -4.188793 1 O s
10 4.014196 1 O s 1 2.680829 1 O s
21 -2.194573 1 O dyy 23 -2.194235 1 O dzz
18 -2.180701 1 O dxx 27 -1.993203 1 O dyy
29 -1.992867 1 O dzz 24 -1.979425 1 O dxx
Vector 298 Occ=0.000000D+00 E= 1.947933D+02
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.950404 9 S s 216 -1.742348 9 S s
214 -1.553817 9 S s 218 1.200956 9 S s
219 1.024892 9 S s 217 0.837847 9 S s
198 0.657240 8 C s 239 -0.606935 9 S dxx
242 -0.606584 9 S dyy 244 -0.607542 9 S dzz
center of mass
--------------
x = 0.07733159 y = 0.01738995 z = -0.02615216
moments of inertia (a.u.)
------------------
1268.929679890235 -840.291670860221 2178.132589616916
-840.291670860221 17293.426785637857 93.471980790731
2178.132589616916 93.471980790731 17989.364075154223
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -2.000000 -34.000000 -34.000000 66.000000
1 1 0 0 23.953616 12.003250 12.003250 -0.052883
1 0 1 0 2.933580 1.501427 1.501427 -0.069275
1 0 0 1 -2.883494 -1.413651 -1.413651 -0.056191
2 2 0 0 -946.284289 -4940.574665 -4940.574665 8934.865040
2 1 1 0 -13.312874 -226.990950 -226.990950 440.669026
2 1 0 1 117.666234 626.383011 626.383011 -1135.099788
2 0 2 0 -68.516857 -295.269538 -295.269538 522.022218
2 0 1 1 3.492392 23.543162 23.543162 -43.593932
2 0 0 2 -64.138281 -107.674752 -107.674752 151.211223
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 68
Alpha electrons : 34
Beta electrons : 34
Charge : -2
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: 300
number of shells: 128
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 8.0 434
C 0.70 49 16.0 434
H 0.35 45 17.0 434
S 1.00 88 17.0 590
Grid pruning is: on
Number of quadrature shells: 701
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=C6H6O1S1 charge=-2 mult=1
charge = -2.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -29.024237 -0.861567 3.748455 0.001456 -0.000048 -0.000203
2 C 1.201388 -1.590775 -0.354088 0.000519 -0.000383 0.000146
3 H -0.845625 -1.716680 -0.212489 0.000395 -0.000492 -0.000098
4 C 2.349567 0.774806 -0.458880 -0.000223 -0.000056 0.000015
5 C 4.975967 0.855440 -0.642767 -0.000380 -0.000045 0.000015
6 C 6.399124 -1.370012 -0.747379 -0.000242 0.000295 0.000010
7 C 5.331604 -3.815776 -0.642202 -0.000291 0.000389 0.000341
8 C 2.671972 -3.781783 -0.443580 0.000100 0.000495 0.000211
9 S 6.532912 3.927895 -0.845205 -0.000031 -0.000561 -0.000095
10 H -27.226836 -0.913670 3.462961 -0.000673 0.000021 0.000098
11 H 1.258643 2.502656 -0.398903 0.000188 0.000267 0.000119
12 H 8.437382 -1.149385 -0.917645 -0.000152 -0.000248 -0.000132
13 H 1.643164 -5.566692 -0.364684 -0.000360 0.000604 -0.000334
14 H 6.769955 4.389319 1.643580 -0.000307 -0.000237 -0.000092
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.06 | 67.84 |
----------------------------------------
| WALL | 0.07 | 80.88 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -705.70262397 -1.4D-05 0.00146 0.00037 0.00112 0.00383 1758.7
ok
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O1S1 charge=-2 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 : 14
No. of electrons : 68
Alpha electrons : 34
Beta electrons : 34
Charge : -2
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: 300
number of shells: 128
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 8.0 434
C 0.70 49 16.0 434
H 0.35 45 17.0 434
S 1.00 88 17.0 590
Grid pruning is: on
Number of quadrature shells: 701
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.43704E-06
Largest S eigenvalue : 4.90951E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
1.44D-06 4.91D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O1S1 charge=-2 mult=1
Time after variat. SCF: 1759.5
Time prior to 1st pass: 1759.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251002
Stack Space remaining (MW): 62.26 62257284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -705.7026325312 -1.03D+03 7.70D-05 2.02D-05 1784.2
d= 0,ls=0.0,diis 2 -705.7026348335 -2.30D-06 2.36D-05 1.98D-06 1808.9
d= 0,ls=0.0,diis 3 -705.7026345484 2.85D-07 1.14D-05 5.06D-06 1833.6
d= 0,ls=0.0,diis 4 -705.7026350306 -4.82D-07 1.73D-06 1.11D-07 1858.3
Total DFT energy = -705.702635030565
One electron energy = -1626.249052008973
Coulomb energy = 664.851857194018
Exchange-Corr. energy = -69.445113770056
Nuclear repulsion energy = 325.139673554445
Numeric. integr. density = 68.000007106676
Total iterative time = 98.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-8.868024D+01
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.654154 9 S s 214 0.410929 9 S s
Vector 2 Occ=2.000000D+00 E=-1.873645D+01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552631 1 O s 2 0.463938 1 O s
Vector 3 Occ=2.000000D+00 E=-1.001687D+01
MO Center= 2.6D+00, 4.5D-01, -3.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.565217 5 C s 99 0.452733 5 C s
107 0.063503 5 C s 111 -0.038403 5 C s
103 0.033581 5 C s
Vector 4 Occ=2.000000D+00 E=-9.988449D+00
MO Center= 1.2D+00, 4.0D-01, -2.4D-01, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.563201 4 C s 70 0.451281 4 C s
78 0.053547 4 C s 30 0.046483 2 C s
169 -0.043249 7 C s 31 0.037331 2 C s
74 0.035412 4 C s
Vector 5 Occ=2.000000D+00 E=-9.984940D+00
MO Center= 6.4D-01, -8.3D-01, -1.9D-01, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.563173 2 C s 31 0.451290 2 C s
39 0.060219 2 C s 69 -0.046602 4 C s
43 -0.039226 2 C s 70 -0.037259 4 C s
35 0.034097 2 C s 198 0.025471 8 C s
Vector 6 Occ=2.000000D+00 E=-9.969892D+00
MO Center= 3.4D+00, -7.3D-01, -4.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565158 6 C s 128 0.452909 6 C s
136 0.063047 6 C s 43 -0.032225 2 C s
132 0.031985 6 C s 140 -0.026149 6 C s
Vector 7 Occ=2.000000D+00 E=-9.966896D+00
MO Center= 1.4D+00, -2.0D+00, -2.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565104 8 C s 186 0.452864 8 C s
194 0.064650 8 C s 198 -0.043348 8 C s
111 -0.034928 5 C s 190 0.032140 8 C s
Vector 8 Occ=2.000000D+00 E=-9.921009D+00
MO Center= 2.8D+00, -2.0D+00, -3.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.565173 7 C s 157 0.453300 7 C s
169 -0.057882 7 C s 165 0.043418 7 C s
161 0.037605 7 C s
Vector 9 Occ=2.000000D+00 E=-7.766315D+00
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.589715 9 S s 216 0.521151 9 S s
215 -0.320506 9 S s 214 -0.119587 9 S s
218 0.027950 9 S s
Vector 10 Occ=2.000000D+00 E=-5.729904D+00
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.513531 9 S pz 224 0.433597 9 S py
222 0.274313 9 S pz 221 0.231690 9 S py
223 0.219658 9 S px 220 0.117372 9 S px
232 0.044228 9 S pz 231 0.038091 9 S py
Vector 11 Occ=2.000000D+00 E=-5.726410D+00
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -0.486205 9 S pz 224 0.459656 9 S py
222 -0.259830 9 S pz 221 0.245722 9 S py
223 0.228739 9 S px 220 0.122281 9 S px
232 -0.041543 9 S pz 231 0.040110 9 S py
Vector 12 Occ=2.000000D+00 E=-5.720499D+00
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.632233 9 S px 220 0.338086 9 S px
224 -0.317295 9 S py 221 -0.169673 9 S py
230 0.052995 9 S px 231 -0.026612 9 S py
Vector 13 Occ=2.000000D+00 E=-6.602120D-01
MO Center= 2.1D+00, -7.9D-02, -2.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.275501 5 C s 74 0.241796 4 C s
35 0.193153 2 C s 132 0.183458 6 C s
218 0.181383 9 S s 190 0.155286 8 C s
107 0.105744 5 C s 99 -0.101194 5 C s
161 0.100352 7 C s 217 -0.100492 9 S s
Vector 14 Occ=2.000000D+00 E=-5.874138D-01
MO Center= 2.4D+00, 5.1D-01, -2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.429635 9 S s 217 -0.232737 9 S s
35 -0.225107 2 C s 219 0.195173 9 S s
190 -0.190638 8 C s 103 0.155246 5 C s
216 -0.143507 9 S s 161 -0.100818 7 C s
194 -0.093779 8 C s 31 0.082216 2 C s
Vector 15 Occ=2.000000D+00 E=-5.612700D-01
MO Center= -1.5D+01, -4.6D-01, 1.9D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.541357 1 O s 10 0.367355 1 O s
2 -0.182514 1 O s 1 -0.118629 1 O s
251 0.118924 10 H s 252 0.087952 10 H s
7 0.078707 1 O px 3 0.050889 1 O px
11 0.037109 1 O px
Vector 16 Occ=2.000000D+00 E=-5.332480D-01
MO Center= 2.3D+00, -6.0D-01, -3.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.304510 6 C s 74 -0.237435 4 C s
161 0.235979 7 C s 35 -0.175915 2 C s
136 0.119015 6 C s 128 -0.112638 6 C s
78 -0.100747 4 C s 218 -0.092957 9 S s
70 0.087686 4 C s 157 -0.085674 7 C s
Vector 17 Occ=2.000000D+00 E=-5.092437D-01
MO Center= 2.2D+00, 5.4D-02, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.359608 9 S s 190 0.261381 8 C s
217 -0.191256 9 S s 74 -0.188847 4 C s
103 -0.184383 5 C s 219 0.174013 9 S s
35 0.119017 2 C s 216 -0.117458 9 S s
132 -0.116462 6 C s 194 0.102184 8 C s
Vector 18 Occ=2.000000D+00 E=-3.976455D-01
MO Center= 1.9D+00, -6.9D-01, -2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.238759 2 C s 132 0.201117 6 C s
190 -0.154415 8 C s 161 -0.153509 7 C s
104 0.125875 5 C px 74 -0.123000 4 C s
39 0.119288 2 C s 60 0.117150 3 H s
75 -0.095529 4 C px 136 0.092196 6 C s
Vector 19 Occ=2.000000D+00 E=-3.767506D-01
MO Center= 2.2D+00, -4.1D-01, -2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.249942 5 C s 161 -0.240013 7 C s
190 0.158219 8 C s 134 0.147371 6 C py
74 -0.136820 4 C s 107 0.137046 5 C s
37 -0.127469 2 C py 218 -0.123245 9 S s
75 0.113695 4 C px 191 -0.105141 8 C px
Vector 20 Occ=2.000000D+00 E=-3.142700D-01
MO Center= 1.7D+00, -1.5D-01, -2.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.171234 11 H s 76 0.169337 4 C py
36 -0.122438 2 C px 72 0.122482 4 C py
282 0.117416 13 H s 261 0.114683 11 H s
192 -0.112456 8 C py 272 0.109378 12 H s
133 0.099560 6 C px 105 0.093605 5 C py
Vector 21 Occ=2.000000D+00 E=-2.590862D-01
MO Center= 2.7D+00, 5.5D-01, -1.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 0.236185 9 S pz 292 0.179054 14 H s
234 0.142381 9 S py 232 0.136736 9 S pz
161 -0.126562 7 C s 218 -0.115384 9 S s
291 0.115635 14 H s 78 0.111050 4 C s
136 0.111588 6 C s 219 -0.109128 9 S s
Vector 22 Occ=2.000000D+00 E=-2.445526D-01
MO Center= 2.0D+00, -6.2D-01, -2.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.171775 2 C py 134 0.169891 6 C py
75 -0.168689 4 C px 104 0.165912 5 C px
162 -0.125261 7 C px 33 0.122132 2 C py
130 0.118162 6 C py 71 -0.117120 4 C px
100 0.117661 5 C px 191 0.117214 8 C px
Vector 23 Occ=2.000000D+00 E=-2.358632D-01
MO Center= 2.0D+00, -3.4D-01, -2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.208858 2 C px 235 -0.161280 9 S pz
60 -0.157235 3 H s 133 0.152812 6 C px
32 0.146523 2 C px 59 -0.125193 3 H s
103 -0.124048 5 C s 40 0.117839 2 C px
272 0.118395 12 H s 218 0.109601 9 S s
Vector 24 Occ=2.000000D+00 E=-1.957633D-01
MO Center= 2.2D+00, 9.1D-02, -3.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 0.202474 9 S py 192 -0.167577 8 C py
235 -0.163382 9 S pz 219 0.148247 9 S s
218 0.130932 9 S s 282 0.129510 13 H s
104 -0.125016 5 C px 188 -0.117656 8 C py
231 0.108292 9 S py 105 -0.103432 5 C py
Vector 25 Occ=2.000000D+00 E=-1.902108D-01
MO Center= 2.1D+00, 8.7D-02, -3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.164273 4 C py 133 -0.156239 6 C px
37 -0.137161 2 C py 105 -0.133012 5 C py
234 0.130807 9 S py 262 0.121686 11 H s
272 -0.119607 12 H s 261 0.118698 11 H s
72 0.114612 4 C py 129 -0.110832 6 C px
Vector 26 Occ=2.000000D+00 E=-1.612152D-01
MO Center= 2.1D+00, -1.0D-01, -3.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.165726 4 C pz 38 0.161463 2 C pz
235 -0.153627 9 S pz 219 0.141879 9 S s
106 0.136371 5 C pz 193 0.130819 8 C pz
292 -0.122249 14 H s 218 0.117560 9 S s
81 0.116894 4 C pz 135 0.116654 6 C pz
Vector 27 Occ=2.000000D+00 E=-1.298812D-01
MO Center= 2.4D+00, -8.5D-01, -3.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.183151 8 C s 191 0.168866 8 C px
234 0.167476 9 S py 162 -0.157781 7 C px
140 -0.151786 6 C s 142 0.143314 6 C py
133 0.136691 6 C px 111 -0.119541 5 C s
134 0.118878 6 C py 187 0.117828 8 C px
Vector 28 Occ=2.000000D+00 E=-8.398976D-02
MO Center= 3.4D+00, 2.0D+00, -4.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.499353 9 S px 140 0.439538 6 C s
142 -0.388154 6 C py 236 0.345442 9 S px
82 -0.341973 4 C s 45 0.306579 2 C py
199 -0.294694 8 C px 169 -0.277095 7 C s
170 -0.260348 7 C px 230 0.250529 9 S px
Vector 29 Occ=2.000000D+00 E=-6.241052D-02
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.327576 1 O px 10 -0.269310 1 O s
252 0.249506 10 H s 3 0.231844 1 O px
253 0.221439 10 H s 11 0.218095 1 O px
14 -0.211743 1 O s 6 -0.204498 1 O s
251 0.167844 10 H s 2 0.066646 1 O s
Vector 30 Occ=2.000000D+00 E=-5.921568D-02
MO Center= 2.0D+00, -5.5D-01, -2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 -0.212043 5 C pz 38 0.208293 2 C pz
110 -0.192921 5 C pz 135 -0.185326 6 C pz
42 0.184091 2 C pz 193 0.178682 8 C pz
139 -0.148271 6 C pz 197 0.144763 8 C pz
102 -0.139521 5 C pz 34 0.137913 2 C pz
Vector 31 Occ=2.000000D+00 E=-4.243077D-02
MO Center= 2.1D+00, -9.2D-01, -2.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.217521 4 C pz 164 -0.205927 7 C pz
81 0.201045 4 C pz 168 -0.161566 7 C pz
193 -0.160211 8 C pz 135 -0.156985 6 C pz
197 -0.145811 8 C pz 73 0.144625 4 C pz
139 -0.144421 6 C pz 160 -0.136832 7 C pz
Vector 32 Occ=2.000000D+00 E= 3.347230D-02
MO Center= 2.9D+00, -2.1D+00, -3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.547436 9 S s 43 -0.489373 2 C s
82 -0.374633 4 C s 112 -0.287863 5 C px
165 -0.275210 7 C s 199 -0.255251 8 C px
163 0.251403 7 C py 113 -0.246777 5 C py
161 -0.233233 7 C s 167 0.226252 7 C py
Vector 33 Occ=2.000000D+00 E= 7.558953D-02
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.395184 1 O pz 13 0.339009 1 O pz
5 0.272148 1 O pz 17 0.241070 1 O pz
8 0.071328 1 O py 7 0.065319 1 O px
12 0.061188 1 O py 11 0.056022 1 O px
4 0.049121 1 O py 3 0.044982 1 O px
Vector 34 Occ=2.000000D+00 E= 7.558997D-02
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.400373 1 O py 12 0.343458 1 O py
4 0.275722 1 O py 16 0.244226 1 O py
9 -0.072293 1 O pz 13 -0.062018 1 O pz
5 -0.049786 1 O pz 17 -0.044101 1 O pz
259 0.037057 10 H py
Vector 35 Occ=0.000000D+00 E= 1.233020D-01
MO Center= 3.4D+00, 2.8D+00, 9.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 7.479921 9 S s 111 5.484766 5 C s
169 -4.363088 7 C s 43 -3.849490 2 C s
113 -3.312118 5 C py 83 -3.108289 4 C px
112 -3.088348 5 C px 294 -2.801046 14 H s
198 2.609353 8 C s 264 -1.969619 11 H s
Vector 36 Occ=0.000000D+00 E= 1.384739D-01
MO Center= -6.1D-01, -2.1D-01, -4.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.794486 8 C s 62 -4.350771 3 H s
44 -3.555098 2 C px 113 -2.750502 5 C py
43 2.597748 2 C s 112 -2.603108 5 C px
142 2.446917 6 C py 264 -2.237726 11 H s
170 2.208774 7 C px 140 -1.963027 6 C s
Vector 37 Occ=0.000000D+00 E= 1.531821D-01
MO Center= 1.7D+00, -3.0D-02, -2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 12.898313 7 C s 264 6.118827 11 H s
43 -6.065039 2 C s 84 -5.701624 4 C py
142 4.326117 6 C py 111 -4.137793 5 C s
284 -3.820920 13 H s 141 3.785707 6 C px
274 -3.706578 12 H s 112 -3.271827 5 C px
Vector 38 Occ=0.000000D+00 E= 1.561775D-01
MO Center= 3.2D+00, 1.4D+00, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.246876 9 S s 43 -3.148426 2 C s
228 -2.779153 9 S py 112 -2.664021 5 C px
113 -2.557416 5 C py 284 -2.434169 13 H s
84 -2.414100 4 C py 169 2.005447 7 C s
274 -1.715949 12 H s 200 -1.693884 8 C py
Vector 39 Occ=0.000000D+00 E= 1.593757D-01
MO Center= 4.2D+00, -4.0D-01, -7.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.900478 2 C s 111 -8.421364 5 C s
274 7.325008 12 H s 141 -7.077981 6 C px
198 -6.167807 8 C s 112 5.288398 5 C px
200 -4.393706 8 C py 284 -4.127543 13 H s
142 -3.794239 6 C py 199 -3.433422 8 C px
Vector 40 Occ=0.000000D+00 E= 1.726622D-01
MO Center= 3.2D-01, -9.5D-01, -1.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.692370 2 C s 62 8.257892 3 H s
44 8.144883 2 C px 112 7.908267 5 C px
198 -7.433608 8 C s 111 -7.269165 5 C s
284 -6.920376 13 H s 199 -6.701186 8 C px
140 6.156856 6 C s 142 -5.145109 6 C py
Vector 41 Occ=0.000000D+00 E= 1.802925D-01
MO Center= 2.0D+00, -4.0D-01, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
264 -2.466836 11 H s 62 2.363251 3 H s
44 2.075145 2 C px 111 -1.797744 5 C s
198 -1.670801 8 C s 84 1.597446 4 C py
294 1.605076 14 H s 140 1.525131 6 C s
284 -1.468969 13 H s 43 1.389002 2 C s
Vector 42 Occ=0.000000D+00 E= 1.852138D-01
MO Center= 2.6D+00, 1.1D+00, -8.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.105319 9 S s 113 -3.409043 5 C py
264 -3.382442 11 H s 274 -2.960669 12 H s
198 -2.705355 8 C s 62 2.579906 3 H s
82 2.292953 4 C s 43 -2.151125 2 C s
83 -2.081814 4 C px 141 1.992564 6 C px
Vector 43 Occ=0.000000D+00 E= 1.880172D-01
MO Center= 2.8D+00, 5.8D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.577214 9 S s 43 -2.407420 2 C s
112 -2.064782 5 C px 113 -2.038415 5 C py
294 -1.614887 14 H s 111 1.100072 5 C s
198 0.915973 8 C s 142 0.862931 6 C py
85 0.726626 4 C pz 141 0.613207 6 C px
Vector 44 Occ=0.000000D+00 E= 1.994076D-01
MO Center= -1.4D+01, -5.0D-01, 1.7D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 1.725756 10 H s 14 -1.142249 1 O s
10 0.535220 1 O s 15 -0.234985 1 O px
6 -0.181194 1 O s 258 0.076875 10 H px
27 -0.075174 1 O dyy 29 -0.074934 1 O dzz
24 -0.065430 1 O dxx 7 -0.061374 1 O px
Vector 45 Occ=0.000000D+00 E= 2.097928D-01
MO Center= 3.6D+00, 1.9D+00, -4.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 11.006143 4 C s 198 -7.209293 8 C s
45 -6.207209 2 C py 140 -5.874730 6 C s
43 5.569513 2 C s 200 -5.285418 8 C py
44 4.351093 2 C px 274 4.279566 12 H s
170 4.220361 7 C px 264 -4.084126 11 H s
Vector 46 Occ=0.000000D+00 E= 2.212950D-01
MO Center= 2.4D+00, 5.5D-01, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 19.840635 9 S s 112 -11.988621 5 C px
113 -11.648344 5 C py 43 -8.790240 2 C s
142 8.506273 6 C py 140 -7.316299 6 C s
169 6.643978 7 C s 111 -5.779429 5 C s
198 5.778459 8 C s 141 4.733240 6 C px
Vector 47 Occ=0.000000D+00 E= 2.268757D-01
MO Center= 1.1D+00, -7.4D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 15.485176 7 C s 198 -13.364437 8 C s
111 -11.802949 5 C s 82 10.038465 4 C s
113 4.879737 5 C py 171 3.464250 7 C py
226 -3.405753 9 S s 84 -3.161443 4 C py
200 -3.149138 8 C py 142 2.748518 6 C py
Vector 48 Occ=0.000000D+00 E= 2.304496D-01
MO Center= 2.3D+00, -1.2D+00, -6.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 28.353184 7 C s 198 -25.888663 8 C s
111 -19.667095 5 C s 82 17.907808 4 C s
84 -8.819685 4 C py 113 7.750311 5 C py
171 6.602603 7 C py 200 -6.195269 8 C py
142 4.692713 6 C py 45 -4.624656 2 C py
Vector 49 Occ=0.000000D+00 E= 2.404085D-01
MO Center= 3.5D+00, 2.2D+00, 4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 18.344877 9 S s 43 -10.896882 2 C s
111 9.884441 5 C s 169 -8.307086 7 C s
113 -7.918693 5 C py 112 -7.187589 5 C px
83 -5.766637 4 C px 294 -5.368714 14 H s
228 -3.637015 9 S py 82 -3.553998 4 C s
Vector 50 Occ=0.000000D+00 E= 2.468975D-01
MO Center= 2.7D+00, -9.9D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.419350 2 C s 226 -2.003165 9 S s
112 1.918011 5 C px 198 -1.552594 8 C s
85 -1.430372 4 C pz 113 1.270024 5 C py
82 1.198933 4 C s 140 1.173059 6 C s
44 0.850019 2 C px 228 0.764654 9 S py
Vector 51 Occ=0.000000D+00 E= 2.514913D-01
MO Center= 6.0D-01, -1.2D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.530763 8 C s 43 7.655206 2 C s
84 4.835815 4 C py 264 -4.481737 11 H s
62 -4.353200 3 H s 199 4.300882 8 C px
44 -4.218586 2 C px 142 4.195038 6 C py
170 3.926943 7 C px 113 -3.864376 5 C py
Vector 52 Occ=0.000000D+00 E= 2.560964D-01
MO Center= 2.9D+00, 1.7D+00, -5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 23.475778 9 S s 113 -18.696801 5 C py
169 -16.910634 7 C s 198 14.208563 8 C s
82 -10.522048 4 C s 112 -8.571183 5 C px
84 8.368301 4 C py 228 -7.492123 9 S py
264 -6.805847 11 H s 227 -3.767238 9 S px
Vector 53 Occ=0.000000D+00 E= 2.617837D-01
MO Center= 6.3D-01, -7.0D-01, -9.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.981546 2 C s 111 -12.075579 5 C s
198 -11.337985 8 C s 140 10.977405 6 C s
44 10.631018 2 C px 112 9.677602 5 C px
62 9.042367 3 H s 142 -8.016292 6 C py
83 7.087332 4 C px 45 6.918728 2 C py
Vector 54 Occ=0.000000D+00 E= 2.679142D-01
MO Center= 2.1D+00, -2.8D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -7.099258 5 C s 43 6.548126 2 C s
198 -4.518814 8 C s 140 3.212072 6 C s
83 3.163352 4 C px 112 3.114979 5 C px
44 3.065886 2 C px 199 -2.575416 8 C px
142 -2.426764 6 C py 45 2.390170 2 C py
Vector 55 Occ=0.000000D+00 E= 2.736141D-01
MO Center= 1.2D+00, -1.7D+00, -2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -19.964235 5 C s 43 18.701690 2 C s
83 10.971652 4 C px 200 -9.452634 8 C py
198 -9.349814 8 C s 284 -9.395262 13 H s
199 -8.350108 8 C px 141 -6.879866 6 C px
112 6.453223 5 C px 264 5.672213 11 H s
Vector 56 Occ=0.000000D+00 E= 2.788457D-01
MO Center= 2.6D+00, 1.6D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.853412 2 C s 169 -23.732586 7 C s
198 -19.400527 8 C s 112 16.621749 5 C px
82 13.417913 4 C s 141 -13.140381 6 C px
84 11.525251 4 C py 142 -11.432565 6 C py
44 9.969038 2 C px 226 -9.823613 9 S s
Vector 57 Occ=0.000000D+00 E= 2.883403D-01
MO Center= 3.0D+00, -1.9D+00, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.892315 2 C s 111 -25.871000 5 C s
112 15.783724 5 C px 45 14.615484 2 C py
198 -13.396314 8 C s 83 12.690950 4 C px
141 -11.550739 6 C px 140 11.223134 6 C s
199 -10.408745 8 C px 142 -9.460805 6 C py
Vector 58 Occ=0.000000D+00 E= 2.917917D-01
MO Center= 1.7D+00, -1.2D+00, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.609275 5 C s 169 -3.481058 7 C s
45 -3.360557 2 C py 46 3.260068 2 C pz
83 -3.274735 4 C px 198 -3.016190 8 C s
82 2.880808 4 C s 85 -2.155821 4 C pz
43 -1.804618 2 C s 201 -1.781747 8 C pz
Vector 59 Occ=0.000000D+00 E= 2.988458D-01
MO Center= 2.0D+00, -1.9D+00, -5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.764342 8 C px 44 -5.069036 2 C px
140 -4.970497 6 C s 172 -4.820250 7 C pz
112 -4.583356 5 C px 201 4.352959 8 C pz
142 4.029288 6 C py 62 -3.735806 3 H s
284 3.517481 13 H s 198 3.329437 8 C s
Vector 60 Occ=0.000000D+00 E= 3.010879D-01
MO Center= 1.3D+00, -1.1D+00, -2.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.379484 2 C px 140 9.251355 6 C s
199 -8.733309 8 C px 62 7.884966 3 H s
112 7.004417 5 C px 284 -6.160894 13 H s
142 -5.950006 6 C py 264 -5.829653 11 H s
84 5.712154 4 C py 198 -5.210942 8 C s
Vector 61 Occ=0.000000D+00 E= 3.057896D-01
MO Center= 1.8D+00, -9.9D-01, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.456107 8 C px 44 -6.523150 2 C px
45 -6.141261 2 C py 169 -5.798268 7 C s
62 -5.664074 3 H s 284 5.484273 13 H s
111 4.919173 5 C s 141 -3.883436 6 C px
200 3.810041 8 C py 78 3.561872 4 C s
Vector 62 Occ=0.000000D+00 E= 3.095884D-01
MO Center= 2.7D+00, 3.2D-01, -6.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.218236 5 C s 114 -7.891060 5 C pz
43 -7.314270 2 C s 85 5.276725 4 C pz
143 5.008978 6 C pz 84 -4.226618 4 C py
198 -3.799937 8 C s 83 -3.413977 4 C px
226 2.928610 9 S s 142 -2.655681 6 C py
Vector 63 Occ=0.000000D+00 E= 3.224436D-01
MO Center= 1.8D+00, -7.1D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 33.617915 8 C s 82 -21.720759 4 C s
226 12.298773 9 S s 43 -11.603189 2 C s
140 -8.848940 6 C s 112 -6.789940 5 C px
170 6.104458 7 C px 83 -5.728259 4 C px
45 5.566408 2 C py 200 5.487568 8 C py
Vector 64 Occ=0.000000D+00 E= 3.307529D-01
MO Center= 2.0D+00, -1.6D+00, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 42.030397 8 C s 82 -25.541808 4 C s
111 -24.879528 5 C s 45 19.132304 2 C py
140 -14.862228 6 C s 170 13.780970 7 C px
83 13.053122 4 C px 142 12.375291 6 C py
169 10.164220 7 C s 171 9.926462 7 C py
Vector 65 Occ=0.000000D+00 E= 3.340738D-01
MO Center= 2.3D+00, -1.1D+00, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -29.131260 7 C s 43 26.734028 2 C s
199 17.133981 8 C px 83 7.200805 4 C px
142 -6.377290 6 C py 198 5.738317 8 C s
45 -5.647204 2 C py 226 -5.238616 9 S s
141 4.527622 6 C px 200 -4.450261 8 C py
Vector 66 Occ=0.000000D+00 E= 3.583490D-01
MO Center= 2.4D+00, -1.1D+00, -3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 74.836235 2 C s 169 -65.489682 7 C s
112 29.122499 5 C px 199 16.459355 8 C px
142 -15.713945 6 C py 84 14.229293 4 C py
83 12.001215 4 C px 200 -11.750971 8 C py
44 11.123679 2 C px 170 10.270404 7 C px
Vector 67 Occ=0.000000D+00 E= 3.691151D-01
MO Center= 2.3D+00, -7.3D-01, -2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 52.772408 5 C s 43 -35.815412 2 C s
198 30.092498 8 C s 169 -24.556838 7 C s
82 -20.991301 4 C s 83 -13.043768 4 C px
112 -11.034479 5 C px 200 9.605328 8 C py
44 -6.230622 2 C px 84 -6.223774 4 C py
Vector 68 Occ=0.000000D+00 E= 3.751301D-01
MO Center= 2.4D+00, 9.7D-02, -4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 72.159129 8 C s 82 -54.275175 4 C s
45 39.341854 2 C py 226 -26.836873 9 S s
83 22.148766 4 C px 84 22.166355 4 C py
200 20.119889 8 C py 169 18.792328 7 C s
111 -15.937618 5 C s 199 -15.965220 8 C px
Vector 69 Occ=0.000000D+00 E= 3.805004D-01
MO Center= 2.5D+00, -4.8D-01, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 70.611809 5 C s 169 -48.167010 7 C s
43 -41.661861 2 C s 83 -25.468309 4 C px
198 23.266537 8 C s 45 -20.485122 2 C py
112 -18.555403 5 C px 226 16.398866 9 S s
199 15.953153 8 C px 84 -13.447309 4 C py
Vector 70 Occ=0.000000D+00 E= 3.874694D-01
MO Center= 2.5D+00, -1.6D+00, -3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 78.324954 6 C s 82 -61.094641 4 C s
199 -59.848183 8 C px 45 55.260773 2 C py
142 -53.903415 6 C py 170 -50.203115 7 C px
171 -37.738710 7 C py 200 30.312888 8 C py
83 24.171066 4 C px 84 20.123069 4 C py
Vector 71 Occ=0.000000D+00 E= 3.958102D-01
MO Center= -1.6D+01, -4.2D-01, 2.2D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.407116 1 O px 10 0.965082 1 O s
253 -0.835958 10 H s 11 -0.673539 1 O px
14 -0.581485 1 O s 254 0.315357 10 H s
252 0.285300 10 H s 17 -0.224502 1 O pz
24 -0.219851 1 O dxx 258 -0.187244 10 H px
Vector 72 Occ=0.000000D+00 E= 4.003619D-01
MO Center= 2.5D+00, 3.1D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 50.905687 8 C s 226 41.111670 9 S s
113 -39.969713 5 C py 82 -33.291507 4 C s
112 -25.927938 5 C px 169 -25.020535 7 C s
84 14.734398 4 C py 142 10.370627 6 C py
170 10.367382 7 C px 43 -10.224271 2 C s
Vector 73 Occ=0.000000D+00 E= 4.081858D-01
MO Center= -1.4D+01, -4.9D-01, 1.8D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 4.293578 10 H s 14 -1.741028 1 O s
254 -1.172047 10 H s 15 -1.162688 1 O px
10 -1.105784 1 O s 11 -0.432005 1 O px
17 0.187549 1 O pz 7 -0.172713 1 O px
111 0.163144 5 C s 3 -0.133509 1 O px
Vector 74 Occ=0.000000D+00 E= 4.097369D-01
MO Center= 1.2D+00, -4.2D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 29.951607 5 C s 169 -18.137252 7 C s
45 -15.382150 2 C py 83 -13.445571 4 C px
199 12.550560 8 C px 82 9.707893 4 C s
198 6.927309 8 C s 44 -6.651963 2 C px
43 -5.554783 2 C s 112 -5.369841 5 C px
Vector 75 Occ=0.000000D+00 E= 4.147697D-01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.210066 1 O pz 13 -0.621041 1 O pz
16 0.270440 1 O py 15 0.200482 1 O px
5 -0.157188 1 O pz 9 -0.143543 1 O pz
12 -0.138794 1 O py 11 -0.102312 1 O px
4 -0.035130 1 O py 8 -0.032080 1 O py
Vector 76 Occ=0.000000D+00 E= 4.147716D-01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.226016 1 O py 12 -0.629125 1 O py
17 -0.272812 1 O pz 4 -0.159248 1 O py
8 -0.145413 1 O py 13 0.140039 1 O pz
5 0.035441 1 O pz 9 0.032367 1 O pz
Vector 77 Occ=0.000000D+00 E= 4.328253D-01
MO Center= 2.3D+00, 1.3D+00, -3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 23.138580 7 C s 43 -12.168000 2 C s
84 -11.287785 4 C py 142 11.327718 6 C py
140 -8.547164 6 C s 113 6.651183 5 C py
44 -6.414610 2 C px 264 6.421901 11 H s
112 -5.814511 5 C px 78 -5.599835 4 C s
Vector 78 Occ=0.000000D+00 E= 4.497469D-01
MO Center= 2.8D+00, -7.6D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.057881 2 C s 169 -15.869214 7 C s
141 -13.780924 6 C px 199 12.434293 8 C px
274 8.999277 12 H s 140 -8.926604 6 C s
111 -8.416427 5 C s 170 8.369962 7 C px
44 -8.193924 2 C px 112 6.988534 5 C px
Vector 79 Occ=0.000000D+00 E= 4.536490D-01
MO Center= -1.5D+01, -4.7D-01, 1.9D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.985730 1 O s 253 -4.248412 10 H s
15 2.673957 1 O px 10 -2.465774 1 O s
254 -1.073340 10 H s 252 0.564205 10 H s
11 -0.461032 1 O px 17 -0.426958 1 O pz
27 0.278598 1 O dyy 29 0.276189 1 O dzz
Vector 80 Occ=0.000000D+00 E= 4.542338D-01
MO Center= 2.0D+00, -4.3D-01, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 33.748804 5 C s 169 -24.548136 7 C s
43 -17.110413 2 C s 83 -15.719257 4 C px
45 -15.083718 2 C py 199 14.162611 8 C px
200 9.971856 8 C py 112 -8.323065 5 C px
284 8.058063 13 H s 141 6.596520 6 C px
Vector 81 Occ=0.000000D+00 E= 4.600183D-01
MO Center= 2.6D+00, 1.2D+00, -6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 23.192208 7 C s 111 -13.785853 5 C s
226 -8.385545 9 S s 113 8.171964 5 C py
84 -7.977862 4 C py 83 7.402268 4 C px
142 7.280414 6 C py 200 -6.981021 8 C py
171 6.471372 7 C py 264 6.476277 11 H s
Vector 82 Occ=0.000000D+00 E= 4.696272D-01
MO Center= 1.5D+00, 1.5D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.733659 2 C s 112 26.438868 5 C px
140 22.493096 6 C s 169 -22.555655 7 C s
142 -20.950087 6 C py 44 20.242160 2 C px
198 -19.595415 8 C s 84 18.059482 4 C py
111 -14.889808 5 C s 199 -14.693525 8 C px
Vector 83 Occ=0.000000D+00 E= 4.870107D-01
MO Center= 2.7D+00, 7.4D-01, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.314162 8 C s 111 -22.855727 5 C s
82 -14.723054 4 C s 45 14.628072 2 C py
142 14.353963 6 C py 169 14.087220 7 C s
84 10.668091 4 C py 83 10.403709 4 C px
43 9.239239 2 C s 170 7.678574 7 C px
Vector 84 Occ=0.000000D+00 E= 5.166145D-01
MO Center= 1.9D+00, -2.0D-01, -2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 10.048947 4 C s 43 9.706127 2 C s
141 -8.905934 6 C px 198 -7.363903 8 C s
45 -6.673165 2 C py 200 -6.658816 8 C py
169 -6.529206 7 C s 170 5.468122 7 C px
83 -5.318511 4 C px 112 5.105352 5 C px
Vector 85 Occ=0.000000D+00 E= 5.242334D-01
MO Center= 3.0D+00, 7.8D-01, -3.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.499121 8 C s 226 -12.154733 9 S s
142 11.845428 6 C py 140 -10.203795 6 C s
199 9.676263 8 C px 200 7.532845 8 C py
170 7.248915 7 C px 113 6.593966 5 C py
284 5.710419 13 H s 82 -5.067319 4 C s
Vector 86 Occ=0.000000D+00 E= 5.280677D-01
MO Center= 2.7D+00, 8.7D-01, -2.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.507715 8 C s 226 -11.066741 9 S s
199 9.170616 8 C px 142 6.617459 6 C py
111 6.546816 5 C s 140 -6.048420 6 C s
200 5.664023 8 C py 170 4.613964 7 C px
284 4.409732 13 H s 113 4.094450 5 C py
Vector 87 Occ=0.000000D+00 E= 5.473872D-01
MO Center= 2.6D+00, 6.8D-01, -1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 20.043307 5 C s 43 -10.894731 2 C s
198 9.928917 8 C s 199 8.711729 8 C px
226 -7.799870 9 S s 44 -7.289994 2 C px
45 -6.918761 2 C py 112 -6.103431 5 C px
141 5.828866 6 C px 84 -5.471751 4 C py
Vector 88 Occ=0.000000D+00 E= 5.612365D-01
MO Center= 2.5D+00, 1.7D-01, -2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 12.072140 5 C s 198 -12.069516 8 C s
142 -11.836384 6 C py 169 -10.660195 7 C s
112 8.355141 5 C px 83 -7.883347 4 C px
140 7.259746 6 C s 44 6.777330 2 C px
113 5.652547 5 C py 141 -4.607004 6 C px
Vector 89 Occ=0.000000D+00 E= 5.661132D-01
MO Center= 2.3D+00, 3.0D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 20.322830 4 C s 140 -17.069874 6 C s
45 -13.333172 2 C py 199 13.295883 8 C px
170 10.347821 7 C px 198 -10.034914 8 C s
142 9.951872 6 C py 200 -9.939642 8 C py
84 -9.567519 4 C py 43 9.083909 2 C s
Vector 90 Occ=0.000000D+00 E= 5.830303D-01
MO Center= 2.8D+00, 1.1D+00, -7.4D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 19.072619 5 C s 226 14.549893 9 S s
43 -13.787890 2 C s 169 -12.514401 7 C s
83 -9.519106 4 C px 112 -8.775908 5 C px
113 -8.279631 5 C py 45 -7.977712 2 C py
84 -5.639179 4 C py 78 -4.942088 4 C s
Vector 91 Occ=0.000000D+00 E= 6.007569D-01
MO Center= 2.3D+00, 6.9D-01, 9.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 7.915375 9 S s 198 7.183331 8 C s
113 -6.262728 5 C py 112 -5.389403 5 C px
78 -4.507379 4 C s 107 -4.337494 5 C s
142 4.147411 6 C py 39 -3.857793 2 C s
293 3.453332 14 H s 294 -3.295478 14 H s
Vector 92 Occ=0.000000D+00 E= 6.151456D-01
MO Center= 2.8D+00, -2.8D-01, -3.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.645935 6 C s 142 -8.664327 6 C py
140 7.303666 6 C s 169 -5.870908 7 C s
78 -5.290264 4 C s 170 -5.145328 7 C px
199 -5.083805 8 C px 111 4.111193 5 C s
171 -3.870340 7 C py 45 3.802741 2 C py
Vector 93 Occ=0.000000D+00 E= 6.313732D-01
MO Center= 2.0D+00, -1.3D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 13.991862 4 C s 198 -9.200925 8 C s
45 -8.604343 2 C py 199 6.762747 8 C px
200 -6.578378 8 C py 83 -6.294511 4 C px
43 6.243369 2 C s 169 -5.707073 7 C s
194 5.153007 8 C s 111 5.018509 5 C s
Vector 94 Occ=0.000000D+00 E= 6.398318D-01
MO Center= 1.9D+00, -1.7D-01, -2.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.902416 5 C s 43 -10.041722 2 C s
140 8.235438 6 C s 198 -7.668688 8 C s
142 -6.582412 6 C py 39 6.503427 2 C s
113 6.428703 5 C py 78 -5.062223 4 C s
226 -4.786254 9 S s 170 -4.684180 7 C px
Vector 95 Occ=0.000000D+00 E= 6.473061D-01
MO Center= 1.9D+00, -3.6D-01, -2.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 12.007800 4 C s 142 9.734842 6 C py
140 -8.902833 6 C s 169 8.239971 7 C s
111 -7.491805 5 C s 198 -6.989206 8 C s
78 -6.081619 4 C s 45 -5.815149 2 C py
170 5.396034 7 C px 199 5.387139 8 C px
Vector 96 Occ=0.000000D+00 E= 6.755827D-01
MO Center= 2.2D+00, -1.2D+00, -2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 9.058865 4 C s 165 7.015804 7 C s
45 -6.583751 2 C py 169 5.873133 7 C s
83 -5.819982 4 C px 142 5.678901 6 C py
39 5.371611 2 C s 200 -5.159678 8 C py
194 -5.062040 8 C s 112 -5.013203 5 C px
Vector 97 Occ=0.000000D+00 E= 6.870720D-01
MO Center= 1.2D+00, -6.0D-01, -2.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -2.004260 6 C s 114 1.884464 5 C pz
169 1.860941 7 C s 142 1.851131 6 C py
82 1.346045 4 C s 45 -1.205760 2 C py
170 1.151474 7 C px 43 -1.103111 2 C s
83 -0.919565 4 C px 199 0.910291 8 C px
Vector 98 Occ=0.000000D+00 E= 7.032467D-01
MO Center= 2.2D+00, -1.2D+00, -3.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 10.809523 7 C s 113 9.248650 5 C py
140 -9.291046 6 C s 226 -6.364565 9 S s
82 6.208146 4 C s 43 -6.001172 2 C s
39 5.946417 2 C s 142 5.701853 6 C py
171 5.182429 7 C py 194 -4.849221 8 C s
Vector 99 Occ=0.000000D+00 E= 7.210180D-01
MO Center= 1.7D+00, -3.2D-01, -2.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.483493 5 C s 169 -9.141111 7 C s
198 7.692401 8 C s 43 -5.508560 2 C s
107 -5.436398 5 C s 82 -4.786002 4 C s
78 3.220995 4 C s 83 -2.483075 4 C px
136 2.194352 6 C s 142 -1.958366 6 C py
Vector 100 Occ=0.000000D+00 E= 7.266814D-01
MO Center= 2.4D+00, -3.1D-01, -4.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 18.815976 5 C s 198 12.995905 8 C s
169 -12.877575 7 C s 226 -9.978610 9 S s
107 -9.148245 5 C s 82 -7.314501 4 C s
113 6.810023 5 C py 165 5.597742 7 C s
78 5.309781 4 C s 43 -4.304789 2 C s
Vector 101 Occ=0.000000D+00 E= 7.331395D-01
MO Center= 2.3D+00, -5.8D-01, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.635682 8 C s 82 -18.094249 4 C s
111 15.203044 5 C s 43 -14.795794 2 C s
112 -12.439492 5 C px 113 -10.941579 5 C py
169 -8.614993 7 C s 226 7.065572 9 S s
107 -6.724724 5 C s 44 -6.336697 2 C px
Vector 102 Occ=0.000000D+00 E= 7.397310D-01
MO Center= 2.2D+00, -1.1D+00, -2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.432224 8 C s 82 -3.364644 4 C s
112 -3.074958 5 C px 43 -3.008087 2 C s
113 -3.006657 5 C py 111 2.134179 5 C s
226 2.049729 9 S s 141 1.565929 6 C px
142 1.523822 6 C py 219 1.338531 9 S s
Vector 103 Occ=0.000000D+00 E= 7.501364D-01
MO Center= 2.5D+00, -5.5D-01, -3.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.701607 7 C s 140 5.470922 6 C s
111 -5.353689 5 C s 199 -5.039247 8 C px
45 4.920168 2 C py 138 4.330385 6 C py
170 -4.285115 7 C px 83 4.144896 4 C px
41 -4.074658 2 C py 165 -4.047817 7 C s
Vector 104 Occ=0.000000D+00 E= 7.604538D-01
MO Center= 2.7D+00, -3.8D-01, -3.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.259767 8 C s 107 -5.495095 5 C s
82 -4.295240 4 C s 78 3.858041 4 C s
142 2.919774 6 C py 112 -2.804616 5 C px
113 -2.318792 5 C py 219 2.272514 9 S s
44 -2.235897 2 C px 170 1.910114 7 C px
Vector 105 Occ=0.000000D+00 E= 7.636092D-01
MO Center= 2.0D+00, -1.0D+00, -2.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 11.340939 4 C s 199 10.435204 8 C px
107 -9.106586 5 C s 165 -8.878396 7 C s
45 -8.650703 2 C py 44 -8.180744 2 C px
111 7.445274 5 C s 140 -7.285512 6 C s
194 5.650568 8 C s 82 5.471409 4 C s
Vector 106 Occ=0.000000D+00 E= 7.888926D-01
MO Center= 1.5D+00, -5.7D-01, -9.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 20.464292 6 C s 45 16.260939 2 C py
199 -16.129988 8 C px 39 -15.659345 2 C s
142 -14.893553 6 C py 78 14.295841 4 C s
82 -14.275330 4 C s 170 -12.556971 7 C px
171 -10.413576 7 C py 112 9.961341 5 C px
Vector 107 Occ=0.000000D+00 E= 7.952072D-01
MO Center= 1.2D+00, -1.0D+00, -4.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -4.352863 6 C s 39 3.978404 2 C s
142 3.741867 6 C py 198 3.224127 8 C s
199 3.038943 8 C px 112 -2.895428 5 C px
78 -2.811872 4 C s 43 -2.748700 2 C s
170 2.683178 7 C px 45 -2.661259 2 C py
Vector 108 Occ=0.000000D+00 E= 8.096919D-01
MO Center= 2.0D+00, -8.7D-01, -3.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 18.113013 5 C s 194 -17.370170 8 C s
165 13.048403 7 C s 226 -10.666373 9 S s
142 -9.597484 6 C py 113 9.524251 5 C py
169 -9.223333 7 C s 82 -9.107807 4 C s
140 9.005367 6 C s 136 -6.322061 6 C s
Vector 109 Occ=0.000000D+00 E= 8.178394D-01
MO Center= 2.3D+00, -4.9D-01, -3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.134167 2 C s 111 -27.645267 5 C s
136 -19.828851 6 C s 83 15.454638 4 C px
107 14.330771 5 C s 112 13.619454 5 C px
84 10.457865 4 C py 45 9.214083 2 C py
198 -9.185767 8 C s 165 8.917770 7 C s
Vector 110 Occ=0.000000D+00 E= 8.246457D-01
MO Center= 1.8D+00, -9.0D-01, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 20.108406 5 C s 45 -11.880643 2 C py
198 -11.459515 8 C s 83 -10.359834 4 C px
43 -10.210137 2 C s 169 -9.796805 7 C s
82 8.677538 4 C s 199 5.690718 8 C px
78 -5.365931 4 C s 200 5.162794 8 C py
Vector 111 Occ=0.000000D+00 E= 8.250662D-01
MO Center= -1.4D+01, -4.9D-01, 1.8D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 4.415092 10 H s 14 -2.055280 1 O s
252 -1.793329 10 H s 15 -1.281681 1 O px
254 -0.664383 10 H s 10 -0.448995 1 O s
258 -0.432535 10 H px 11 0.408319 1 O px
6 0.251812 1 O s 7 0.251674 1 O px
Vector 112 Occ=0.000000D+00 E= 8.351220D-01
MO Center= 1.8D+00, -2.4D-01, -2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 51.972772 7 C s 43 -20.761065 2 C s
198 -20.600326 8 C s 84 -17.356979 4 C py
111 -17.366199 5 C s 113 12.661373 5 C py
78 -11.767303 4 C s 82 11.798576 4 C s
199 -11.600880 8 C px 142 10.343004 6 C py
Vector 113 Occ=0.000000D+00 E= 8.422779D-01
MO Center= 2.5D+00, -1.4D+00, -2.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 9.773028 5 C s 43 -5.098458 2 C s
169 -4.383579 7 C s 142 -3.643400 6 C py
83 -3.613764 4 C px 198 -2.794523 8 C s
45 -2.694890 2 C py 170 -2.355389 7 C px
140 2.158368 6 C s 113 2.138189 5 C py
Vector 114 Occ=0.000000D+00 E= 8.502917D-01
MO Center= 2.0D+00, -5.6D-01, -2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.505586 8 C s 43 -5.652495 2 C s
112 -5.463570 5 C px 82 -5.258945 4 C s
111 4.335321 5 C s 113 -4.220974 5 C py
226 3.856876 9 S s 39 3.523186 2 C s
140 -3.432481 6 C s 44 -3.252003 2 C px
Vector 115 Occ=0.000000D+00 E= 8.580860D-01
MO Center= 2.3D+00, -2.5D-01, -3.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.543601 8 C s 43 -4.649366 2 C s
82 -4.066192 4 C s 112 -3.837368 5 C px
111 3.332239 5 C s 114 2.968821 5 C pz
165 2.421488 7 C s 219 2.394239 9 S s
194 -2.362487 8 C s 44 -2.331588 2 C px
Vector 116 Occ=0.000000D+00 E= 8.642860D-01
MO Center= 2.2D+00, -6.5D-01, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 41.139264 8 C s 43 -30.884742 2 C s
112 -26.749314 5 C px 82 -21.542957 4 C s
111 19.841708 5 C s 141 15.850525 6 C px
226 15.658700 9 S s 142 15.057538 6 C py
44 -14.862536 2 C px 113 -14.782670 5 C py
Vector 117 Occ=0.000000D+00 E= 8.790275D-01
MO Center= 2.6D+00, 4.7D-02, -2.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 11.215825 5 C py 226 -11.267478 9 S s
39 -9.888482 2 C s 111 8.265314 5 C s
136 7.481587 6 C s 199 7.295800 8 C px
82 6.192604 4 C s 112 5.442092 5 C px
219 -5.351452 9 S s 45 -5.266757 2 C py
Vector 118 Occ=0.000000D+00 E= 8.835530D-01
MO Center= 1.9D+00, -6.6D-01, -2.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.297173 2 C s 111 -11.016417 5 C s
39 -10.735926 2 C s 198 -10.124802 8 C s
200 -8.405439 8 C py 82 8.193819 4 C s
165 7.690363 7 C s 44 7.611105 2 C px
169 -7.164918 7 C s 112 5.973783 5 C px
Vector 119 Occ=0.000000D+00 E= 8.895481D-01
MO Center= 2.0D+00, -2.9D-01, -2.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.500236 9 S s 113 -4.567847 5 C py
165 4.392783 7 C s 198 -4.371245 8 C s
169 -4.106034 7 C s 200 -3.518933 8 C py
136 -2.726931 6 C s 142 -2.656490 6 C py
78 -2.277435 4 C s 284 -2.110636 13 H s
Vector 120 Occ=0.000000D+00 E= 9.017586D-01
MO Center= 2.4D+00, 1.1D-01, -2.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.457773 8 C s 111 -13.397328 5 C s
169 12.308779 7 C s 226 -9.440915 9 S s
142 8.797988 6 C py 194 -8.039807 8 C s
82 -7.859646 4 C s 45 7.626318 2 C py
83 5.619593 4 C px 84 5.613396 4 C py
Vector 121 Occ=0.000000D+00 E= 9.189424D-01
MO Center= 2.5D+00, 2.5D-01, -2.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 13.992323 5 C s 194 -11.835499 8 C s
111 -8.961911 5 C s 199 -7.746898 8 C px
39 7.521221 2 C s 136 -7.496935 6 C s
45 6.957497 2 C py 78 -6.382331 4 C s
44 5.635605 2 C px 82 -5.539588 4 C s
Vector 122 Occ=0.000000D+00 E= 9.435324D-01
MO Center= 2.3D+00, -8.7D-01, -2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.920354 5 C s 107 -3.696005 5 C s
226 -2.995457 9 S s 199 2.404675 8 C px
113 2.249708 5 C py 78 2.223783 4 C s
45 -2.205356 2 C py 136 2.206313 6 C s
39 -1.964933 2 C s 43 -1.798961 2 C s
Vector 123 Occ=0.000000D+00 E= 9.641385D-01
MO Center= 2.7D+00, 3.9D-01, 4.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 12.581785 6 C s 199 -9.404356 8 C px
142 -9.014066 6 C py 45 8.456511 2 C py
170 -7.092166 7 C px 112 6.952121 5 C px
82 -6.358613 4 C s 108 -6.270066 5 C px
138 6.068616 6 C py 43 5.809224 2 C s
Vector 124 Occ=0.000000D+00 E= 9.771893D-01
MO Center= 2.2D+00, 1.7D-01, -2.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 11.610208 4 C s 39 -9.684604 2 C s
107 -5.172273 5 C s 80 -4.414094 4 C py
44 -4.058694 2 C px 108 3.901316 5 C px
169 3.627678 7 C s 84 -3.427537 4 C py
165 -3.170607 7 C s 198 2.830026 8 C s
Vector 125 Occ=0.000000D+00 E= 9.839203D-01
MO Center= 2.5D+00, -1.7D-01, -3.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 17.409957 7 C s 198 14.448151 8 C s
136 -12.090055 6 C s 194 -11.256474 8 C s
113 -7.716675 5 C py 39 7.462631 2 C s
107 7.245188 5 C s 82 -6.952128 4 C s
112 -6.942357 5 C px 226 6.171859 9 S s
Vector 126 Occ=0.000000D+00 E= 9.866372D-01
MO Center= 1.9D+00, -7.0D-01, -2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 4.084495 6 C s 136 3.328147 6 C s
108 -3.049874 5 C px 199 -2.876738 8 C px
142 -2.769298 6 C py 45 2.580082 2 C py
138 2.568856 6 C py 195 2.535024 8 C px
165 -2.458227 7 C s 109 2.352294 5 C py
Vector 127 Occ=0.000000D+00 E= 1.006836D+00
MO Center= 2.5D+00, -2.7D-01, -1.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.206767 6 C s 140 -11.762142 6 C s
165 -9.600270 7 C s 199 9.156723 8 C px
142 7.978050 6 C py 170 7.923574 7 C px
198 6.580578 8 C s 45 -5.949859 2 C py
171 5.457606 7 C py 167 -5.427109 7 C py
Vector 128 Occ=0.000000D+00 E= 1.016346D+00
MO Center= 2.2D+00, -1.6D-01, -1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 11.264981 4 C s 165 8.857262 7 C s
45 -8.737384 2 C py 140 -8.314667 6 C s
199 7.696938 8 C px 195 -7.482847 8 C px
78 -6.198106 4 C s 41 5.831228 2 C py
170 5.640339 7 C px 166 -5.608152 7 C px
Vector 129 Occ=0.000000D+00 E= 1.019500D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.210796 10 H pz 13 -0.452310 1 O pz
258 0.199538 10 H px 259 0.198976 10 H py
17 -0.161683 1 O pz 9 -0.104625 1 O pz
11 -0.074597 1 O px 12 -0.074330 1 O py
257 -0.065161 10 H pz 5 -0.057083 1 O pz
Vector 130 Occ=0.000000D+00 E= 1.019501D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 1.226600 10 H py 12 -0.458222 1 O py
260 -0.202173 10 H pz 16 -0.163794 1 O py
8 -0.105989 1 O py 13 0.075522 1 O pz
256 -0.066011 10 H py 4 -0.057828 1 O py
19 0.034038 1 O dxy 17 0.026997 1 O pz
Vector 131 Occ=0.000000D+00 E= 1.071677D+00
MO Center= 2.4D+00, -4.2D-01, -3.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.998608 6 C s 169 -6.841115 7 C s
165 -6.145573 7 C s 111 4.992113 5 C s
107 -4.823611 5 C s 142 -4.584208 6 C py
140 4.304847 6 C s 219 3.713351 9 S s
137 -3.412078 6 C px 194 3.272991 8 C s
Vector 132 Occ=0.000000D+00 E= 1.087380D+00
MO Center= 2.3D+00, -1.3D-01, -1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 11.373195 5 C s 78 -6.326383 4 C s
111 5.603435 5 C s 136 -5.182114 6 C s
137 3.876886 6 C px 169 -3.211940 7 C s
194 -2.976527 8 C s 79 -2.872635 4 C px
113 2.864688 5 C py 165 2.589722 7 C s
Vector 133 Occ=0.000000D+00 E= 1.098757D+00
MO Center= 2.3D+00, -1.8D-01, -1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 11.836228 5 C s 136 -9.159059 6 C s
198 5.350652 8 C s 109 -5.078557 5 C py
137 4.245121 6 C px 78 -3.567333 4 C s
80 3.180471 4 C py 196 2.669067 8 C py
111 2.610763 5 C s 165 2.551198 7 C s
Vector 134 Occ=0.000000D+00 E= 1.139837D+00
MO Center= 2.9D+00, 9.3D-01, -7.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 12.929305 4 C s 108 11.719148 5 C px
138 -7.290148 6 C py 165 -6.835409 7 C s
79 5.625117 4 C px 194 5.237939 8 C s
109 -4.371008 5 C py 39 -4.218871 2 C s
136 -4.190739 6 C s 107 -4.136746 5 C s
Vector 135 Occ=0.000000D+00 E= 1.188167D+00
MO Center= 1.9D+00, -5.5D-01, -4.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -9.767639 8 C s 39 9.068522 2 C s
78 -8.570205 4 C s 107 6.533092 5 C s
165 6.435983 7 C s 40 6.098018 2 C px
196 -3.779539 8 C py 136 -3.709986 6 C s
43 3.562006 2 C s 80 3.038156 4 C py
Vector 136 Occ=0.000000D+00 E= 1.195535D+00
MO Center= -1.6D+01, -4.4D-01, 2.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.555310 1 O px 252 -3.524516 10 H s
10 2.850639 1 O s 258 1.850266 10 H px
15 -1.227919 1 O px 14 -0.823212 1 O s
13 -0.568827 1 O pz 253 0.517304 10 H s
24 0.408985 1 O dxx 7 -0.355402 1 O px
Vector 137 Occ=0.000000D+00 E= 1.199217D+00
MO Center= 1.6D+00, -8.3D-01, -4.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 24.427491 2 C s 78 -23.084712 4 C s
194 -22.992864 8 C s 107 20.544230 5 C s
165 19.123723 7 C s 40 14.242076 2 C px
136 -13.812601 6 C s 80 9.130616 4 C py
196 -8.159117 8 C py 79 -6.856754 4 C px
Vector 138 Occ=0.000000D+00 E= 1.225627D+00
MO Center= 1.9D+00, -7.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 9.701539 9 S s 78 -8.078281 4 C s
43 -6.760477 2 C s 113 -6.759464 5 C py
169 -6.523905 7 C s 111 6.384838 5 C s
194 -6.410637 8 C s 136 -5.818382 6 C s
112 -5.462299 5 C px 83 -3.406319 4 C px
Vector 139 Occ=0.000000D+00 E= 1.231080D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.586070 1 O s 14 -3.615236 1 O s
6 -2.473295 1 O s 252 -1.470833 10 H s
27 -1.209683 1 O dyy 29 -1.208532 1 O dzz
24 -1.163193 1 O dxx 253 1.112253 10 H s
11 1.023036 1 O px 15 -0.841113 1 O px
Vector 140 Occ=0.000000D+00 E= 1.231509D+00
MO Center= 1.3D+00, -7.1D-01, -2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.219018 2 C pz 81 -1.651911 4 C pz
197 -1.468152 8 C pz 136 -1.173686 6 C s
169 -1.132827 7 C s 226 0.954012 9 S s
111 0.801881 5 C s 210 0.762360 8 C dxz
96 0.740291 4 C dyz 123 -0.726387 5 C dxz
Vector 141 Occ=0.000000D+00 E= 1.247994D+00
MO Center= 1.5D+00, -5.4D-01, -2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 9.801854 6 C s 165 -6.791500 7 C s
109 6.631995 5 C py 39 -6.560227 2 C s
194 6.329262 8 C s 107 -5.991567 5 C s
80 -5.786242 4 C py 140 5.537900 6 C s
142 -4.632629 6 C py 78 4.264940 4 C s
Vector 142 Occ=0.000000D+00 E= 1.259438D+00
MO Center= 1.7D+00, -8.7D-01, -2.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 14.160953 4 C s 39 -9.674825 2 C s
107 -9.205726 5 C s 165 -9.205548 7 C s
136 7.243013 6 C s 194 7.081983 8 C s
108 5.717248 5 C px 140 -5.684798 6 C s
82 5.654338 4 C s 79 5.246519 4 C px
Vector 143 Occ=0.000000D+00 E= 1.276149D+00
MO Center= 2.2D+00, -7.0D-01, -2.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 12.922038 4 C s 165 -10.398718 7 C s
39 -10.060167 2 C s 136 9.937819 6 C s
107 -9.409573 5 C s 194 7.221495 8 C s
109 5.122869 5 C py 108 5.021670 5 C px
137 -4.931292 6 C px 80 -4.646937 4 C py
Vector 144 Occ=0.000000D+00 E= 1.310904D+00
MO Center= 2.4D+00, 5.7D-02, -2.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 15.332619 4 C s 136 14.947800 6 C s
39 -13.051723 2 C s 165 -12.997810 7 C s
107 -11.819898 5 C s 137 -7.926911 6 C px
109 7.680928 5 C py 194 7.507969 8 C s
108 6.679386 5 C px 79 6.217710 4 C px
Vector 145 Occ=0.000000D+00 E= 1.348315D+00
MO Center= 1.4D+00, -1.3D+00, -2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.201797 2 C s 78 -7.874438 4 C s
80 6.386764 4 C py 107 5.293529 5 C s
196 -4.018439 8 C py 195 3.497642 8 C px
194 -3.064136 8 C s 109 -2.919327 5 C py
35 2.729905 2 C s 199 -2.642429 8 C px
Vector 146 Occ=0.000000D+00 E= 1.359008D+00
MO Center= -1.5D+01, -4.5D-01, 2.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.663280 1 O pz 9 -0.840213 1 O pz
17 -0.703851 1 O pz 11 0.271814 1 O px
5 -0.261142 1 O pz 12 0.189066 1 O py
260 -0.184601 10 H pz 7 -0.137230 1 O px
15 -0.115096 1 O px 8 -0.095509 1 O py
Vector 147 Occ=0.000000D+00 E= 1.359009D+00
MO Center= -1.5D+01, -4.5D-01, 2.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.684630 1 O py 8 -0.850984 1 O py
16 -0.712898 1 O py 4 -0.264490 1 O py
13 -0.194474 1 O pz 259 -0.186958 10 H py
9 0.098242 1 O pz 17 0.082293 1 O pz
25 -0.036447 1 O dxy 5 0.030534 1 O pz
Vector 148 Occ=0.000000D+00 E= 1.364083D+00
MO Center= 2.0D+00, -3.4D-01, -3.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 9.145754 4 C s 165 -8.759056 7 C s
138 -5.958715 6 C py 136 -5.136982 6 C s
198 4.940958 8 C s 74 -4.244558 4 C s
79 3.158295 4 C px 108 3.126784 5 C px
167 -3.128583 7 C py 97 -2.793398 4 C dzz
Vector 149 Occ=0.000000D+00 E= 1.382049D+00
MO Center= 2.5D+00, -6.2D-01, -3.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 11.362938 5 C s 140 -8.529601 6 C s
39 -7.928209 2 C s 199 6.444995 8 C px
138 -6.261946 6 C py 198 6.001357 8 C s
226 -5.919933 9 S s 43 5.756059 2 C s
142 5.738868 6 C py 170 5.467338 7 C px
Vector 150 Occ=0.000000D+00 E= 1.391862D+00
MO Center= 2.5D+00, -4.5D-01, -2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 11.364381 7 C s 194 -10.237034 8 C s
111 -7.407335 5 C s 107 6.610814 5 C s
43 5.911436 2 C s 195 -5.446980 8 C px
109 -4.321679 5 C py 138 3.497023 6 C py
226 3.350149 9 S s 190 3.106539 8 C s
Vector 151 Occ=0.000000D+00 E= 1.420071D+00
MO Center= 1.7D+00, -9.5D-01, -2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 14.455299 7 C s 82 13.008934 4 C s
45 -10.842703 2 C py 41 10.184276 2 C py
78 -9.674222 4 C s 136 -9.637208 6 C s
198 -8.497267 8 C s 199 7.818095 8 C px
195 -7.214061 8 C px 80 6.705007 4 C py
Vector 152 Occ=0.000000D+00 E= 1.433128D+00
MO Center= 2.0D+00, -7.7D-01, -2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.101275 2 C dyz 96 1.480528 4 C dyz
212 1.367264 8 C dyz 123 -1.329272 5 C dxz
154 1.207040 6 C dyz 181 1.144248 7 C dxz
197 1.076774 8 C pz 111 1.064727 5 C s
226 0.857347 9 S s 169 -0.830961 7 C s
Vector 153 Occ=0.000000D+00 E= 1.471073D+00
MO Center= 2.2D+00, -3.7D-01, -1.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.266522 5 C s 169 -2.130785 7 C s
226 1.955949 9 S s 39 -1.722229 2 C s
136 -1.668570 6 C s 94 1.520639 4 C dxz
78 1.485962 4 C s 142 -1.480803 6 C py
183 1.410571 7 C dyz 194 -1.415521 8 C s
Vector 154 Occ=0.000000D+00 E= 1.474655D+00
MO Center= 1.3D+00, -3.6D-01, -1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.495497 2 C s 78 -7.771583 4 C s
43 -7.593416 2 C s 111 5.293959 5 C s
41 5.210598 2 C py 107 -5.068516 5 C s
80 4.598167 4 C py 45 -4.210139 2 C py
35 -3.968912 2 C s 82 3.738530 4 C s
Vector 155 Occ=0.000000D+00 E= 1.494060D+00
MO Center= 2.5D+00, 8.7D-01, 1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.339902 5 C s 43 -7.678291 2 C s
39 7.597754 2 C s 83 -4.933131 4 C px
78 -4.412803 4 C s 194 -3.884527 8 C s
45 -3.485480 2 C py 80 3.232331 4 C py
79 2.733123 4 C px 84 -2.578172 4 C py
Vector 156 Occ=0.000000D+00 E= 1.516925D+00
MO Center= 1.1D+00, -5.3D-01, -2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 9.796715 4 C s 107 -7.523405 5 C s
165 5.722605 7 C s 169 -3.886037 7 C s
39 -3.737071 2 C s 74 -3.568600 4 C s
92 -2.967085 4 C dxx 111 2.944868 5 C s
195 -2.730074 8 C px 136 2.711269 6 C s
Vector 157 Occ=0.000000D+00 E= 1.525547D+00
MO Center= 2.2D+00, -4.5D-01, -2.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 5.620174 4 C s 107 -4.386954 5 C s
111 3.785036 5 C s 165 2.585548 7 C s
169 -2.406453 7 C s 79 2.056967 4 C px
194 -1.841896 8 C s 43 -1.820190 2 C s
136 1.781224 6 C s 84 -1.758496 4 C py
Vector 158 Occ=0.000000D+00 E= 1.530902D+00
MO Center= 1.9D+00, -2.5D-01, -3.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.832802 5 C s 136 -6.067067 6 C s
169 -6.006699 7 C s 109 -5.248841 5 C py
39 4.738014 2 C s 78 -4.691697 4 C s
80 4.522176 4 C py 138 -4.317527 6 C py
41 4.193783 2 C py 45 -4.105512 2 C py
Vector 159 Occ=0.000000D+00 E= 1.547978D+00
MO Center= 2.1D+00, -1.1D+00, -2.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.282443 2 C s 107 -11.078534 5 C s
194 -9.633293 8 C s 43 -8.917652 2 C s
198 7.552098 8 C s 78 7.473046 4 C s
111 6.833926 5 C s 82 -6.747078 4 C s
196 -6.058254 8 C py 195 4.827142 8 C px
Vector 160 Occ=0.000000D+00 E= 1.553798D+00
MO Center= 1.7D+00, -5.3D-01, -2.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 9.333754 4 C s 39 -8.458428 2 C s
136 -7.389062 6 C s 41 -7.261239 2 C py
43 6.910639 2 C s 107 6.633171 5 C s
45 6.547394 2 C py 83 6.267302 4 C px
82 -5.767547 4 C s 79 -5.717225 4 C px
Vector 161 Occ=0.000000D+00 E= 1.565732D+00
MO Center= 2.5D+00, -1.1D+00, -2.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -8.337635 7 C s 107 8.182085 5 C s
138 -7.200725 6 C py 169 5.977527 7 C s
78 5.510900 4 C s 108 4.885613 5 C px
111 -4.358128 5 C s 109 -3.333065 5 C py
194 -3.227995 8 C s 166 -3.090206 7 C px
Vector 162 Occ=0.000000D+00 E= 1.569263D+00
MO Center= 2.3D+00, -7.6D-01, -3.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 15.748531 5 C s 111 -9.055622 5 C s
78 -7.938539 4 C s 169 7.126347 7 C s
165 -6.656733 7 C s 198 -6.212664 8 C s
39 4.719404 2 C s 109 -4.702996 5 C py
138 -4.099304 6 C py 80 4.025142 4 C py
Vector 163 Occ=0.000000D+00 E= 1.583256D+00
MO Center= 2.5D+00, -1.2D+00, -3.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.570157 6 C s 226 -7.418043 9 S s
112 6.595306 5 C px 113 6.456137 5 C py
41 -6.311266 2 C py 108 -6.228421 5 C px
79 -6.113278 4 C px 45 5.649139 2 C py
199 -5.555144 8 C px 140 5.264660 6 C s
Vector 164 Occ=0.000000D+00 E= 1.588381D+00
MO Center= 2.3D+00, -1.2D+00, -2.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.950307 2 C s 194 -7.848778 8 C s
43 6.745647 2 C s 136 6.456260 6 C s
111 -6.235980 5 C s 78 -4.743177 4 C s
170 4.725010 7 C px 107 -4.666470 5 C s
166 -4.161166 7 C px 198 4.158949 8 C s
Vector 165 Occ=0.000000D+00 E= 1.603335D+00
MO Center= 2.0D+00, -2.7D-01, -2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 11.373803 4 C s 165 9.521208 7 C s
107 -8.945394 5 C s 108 8.256354 5 C px
39 -8.066391 2 C s 79 7.446531 4 C px
198 6.522813 8 C s 136 -5.667095 6 C s
82 -5.586960 4 C s 138 -5.014781 6 C py
Vector 166 Occ=0.000000D+00 E= 1.620150D+00
MO Center= 1.7D+00, -8.9D-01, -2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 16.141815 8 C s 111 -10.343394 5 C s
82 9.093378 4 C s 198 -9.130575 8 C s
43 8.138886 2 C s 165 -6.685065 7 C s
107 6.026606 5 C s 136 -5.824753 6 C s
169 5.459066 7 C s 140 -5.426087 6 C s
Vector 167 Occ=0.000000D+00 E= 1.646543D+00
MO Center= -1.5D+01, -4.8D-01, 1.8D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.274439 1 O s 258 2.257461 10 H px
253 -2.162354 10 H s 252 -1.582033 10 H s
14 1.001361 1 O s 7 0.790814 1 O px
15 0.648565 1 O px 11 0.594120 1 O px
260 -0.361177 10 H pz 6 0.328643 1 O s
Vector 168 Occ=0.000000D+00 E= 1.673539D+00
MO Center= 2.2D+00, -1.0D+00, -3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 18.465367 5 C s 165 13.865183 7 C s
78 -13.177850 4 C s 39 12.412152 2 C s
136 -10.972837 6 C s 199 -5.610223 8 C px
111 -5.022582 5 C s 137 4.998293 6 C px
169 4.822277 7 C s 194 -4.767352 8 C s
Vector 169 Occ=0.000000D+00 E= 1.711078D+00
MO Center= 2.6D+00, -5.5D-02, -8.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.945669 6 C s 165 -16.011220 7 C s
194 11.866214 8 C s 107 -10.414156 5 C s
78 9.108273 4 C s 39 -8.619096 2 C s
198 -6.679882 8 C s 219 -6.456489 9 S s
43 -6.000993 2 C s 113 5.953244 5 C py
Vector 170 Occ=0.000000D+00 E= 1.717336D+00
MO Center= 2.1D+00, -6.6D-01, -5.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.073353 6 C s 165 -13.555452 7 C s
194 12.078354 8 C s 169 7.338583 7 C s
43 -6.746958 2 C s 78 6.363805 4 C s
107 -6.277158 5 C s 39 -5.798378 2 C s
84 -4.515631 4 C py 198 -4.426842 8 C s
Vector 171 Occ=0.000000D+00 E= 1.727310D+00
MO Center= 1.0D+00, -9.1D-01, -2.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.892145 2 C s 198 -20.744529 8 C s
39 -16.683406 2 C s 111 -16.340653 5 C s
112 15.520105 5 C px 194 12.185654 8 C s
44 10.036951 2 C px 82 9.307723 4 C s
140 8.951717 6 C s 142 -8.924689 6 C py
Vector 172 Occ=0.000000D+00 E= 1.737205D+00
MO Center= 2.9D+00, 6.4D-01, -3.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 12.935834 5 C s 136 -12.851089 6 C s
194 -11.994100 8 C s 165 11.470065 7 C s
219 -10.001494 9 S s 78 -9.554584 4 C s
112 8.804956 5 C px 198 -8.743291 8 C s
142 -7.608947 6 C py 169 -7.295662 7 C s
Vector 173 Occ=0.000000D+00 E= 1.745686D+00
MO Center= 1.8D+00, -4.9D-01, -2.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 29.901093 7 C s 111 -14.454552 5 C s
78 -13.349392 4 C s 198 -12.552798 8 C s
82 8.770337 4 C s 84 -8.368864 4 C py
113 7.344939 5 C py 165 -7.005582 7 C s
142 6.642020 6 C py 43 -6.335233 2 C s
Vector 174 Occ=0.000000D+00 E= 1.797810D+00
MO Center= 2.1D+00, -8.8D-01, -2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -2.903170 6 C dyz 57 2.779784 2 C dyz
123 2.502034 5 C dxz 210 -2.475374 8 C dxz
94 2.318687 4 C dxz 181 -2.315268 7 C dxz
183 -1.538322 7 C dyz 212 1.523748 8 C dyz
125 -1.395942 5 C dyz 96 1.363346 4 C dyz
Vector 175 Occ=0.000000D+00 E= 1.865455D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.823786 1 O dyy 29 -0.801515 1 O dzz
28 -0.524963 1 O dyz 26 -0.271855 1 O dxz
25 -0.035656 1 O dxy
Vector 176 Occ=0.000000D+00 E= 1.865455D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.625168 1 O dyz 25 0.275361 1 O dxy
27 0.261893 1 O dyy 29 -0.263011 1 O dzz
26 -0.036484 1 O dxz
Vector 177 Occ=0.000000D+00 E= 1.867667D+00
MO Center= 2.5D+00, -1.2D+00, -3.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 9.797577 6 C s 199 -9.057181 8 C px
198 -8.863021 8 C s 194 8.150921 8 C s
142 -7.883769 6 C py 45 7.037364 2 C py
111 -6.889179 5 C s 43 5.856826 2 C s
170 -5.780818 7 C px 83 5.153177 4 C px
Vector 178 Occ=0.000000D+00 E= 1.892697D+00
MO Center= 2.3D+00, -9.8D-01, -3.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.421597 6 C s 140 -5.493710 6 C s
167 -3.746567 7 C py 200 -3.623098 8 C py
82 3.542943 4 C s 39 -3.450498 2 C s
138 -3.451418 6 C py 165 -3.423879 7 C s
170 3.367145 7 C px 199 3.104397 8 C px
Vector 179 Occ=0.000000D+00 E= 1.914599D+00
MO Center= 2.7D+00, 4.4D-01, -3.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -4.609915 6 C s 39 4.309407 2 C s
272 3.563026 12 H s 82 -3.363724 4 C s
60 -2.603440 3 H s 45 2.539972 2 C py
150 -2.538512 6 C dxx 199 -2.301651 8 C px
84 2.282597 4 C py 140 2.252798 6 C s
Vector 180 Occ=0.000000D+00 E= 1.955168D+00
MO Center= 2.8D+00, 6.2D-01, -3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.801216 2 C s 82 6.494703 4 C s
198 -4.798968 8 C s 111 -4.213143 5 C s
200 -3.877339 8 C py 45 -3.500756 2 C py
60 -3.443239 3 H s 140 -3.223402 6 C s
170 2.921871 7 C px 53 2.900324 2 C dxx
Vector 181 Occ=0.000000D+00 E= 1.986754D+00
MO Center= 3.4D+00, 1.9D+00, -4.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 3.603682 9 S pz 226 2.947913 9 S s
136 -2.298265 6 C s 78 -2.180453 4 C s
107 2.154631 5 C s 292 -2.042640 14 H s
232 -1.871932 9 S pz 113 -1.749043 5 C py
250 1.600511 9 S dzz 238 -1.554586 9 S pz
Vector 182 Occ=0.000000D+00 E= 2.090033D+00
MO Center= 2.4D+00, 5.1D-01, -3.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 7.747219 4 C s 108 7.172834 5 C px
79 5.248891 4 C px 138 -4.274974 6 C py
39 -3.994102 2 C s 107 -3.577462 5 C s
93 3.502714 4 C dxy 122 2.984482 5 C dxy
111 -2.787010 5 C s 40 -2.627649 2 C px
Vector 183 Occ=0.000000D+00 E= 2.119673D+00
MO Center= 2.9D+00, 5.3D-01, -3.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.091932 8 C s 109 -4.079519 5 C py
136 -3.729526 6 C s 107 3.512005 5 C s
142 3.232662 6 C py 140 -3.009501 6 C s
226 -2.793173 9 S s 138 -2.754900 6 C py
153 -2.766715 6 C dyy 121 2.633126 5 C dxx
Vector 184 Occ=0.000000D+00 E= 2.153206D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.943004 1 O dxz 260 -0.841426 10 H pz
13 0.491352 1 O pz 24 0.319564 1 O dxx
29 -0.319032 1 O dzz 258 -0.134873 10 H px
11 0.078729 1 O px 257 0.063429 10 H pz
28 -0.061455 1 O dyz 9 -0.043801 1 O pz
Vector 185 Occ=0.000000D+00 E= 2.153207D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.017119 1 O dxy 259 -0.851810 10 H py
12 0.497413 1 O py 28 -0.322155 1 O dyz
256 0.064212 10 H py 27 -0.059212 1 O dyy
24 0.054811 1 O dxx 8 -0.044344 1 O py
26 -0.036297 1 O dxz 4 -0.025522 1 O py
Vector 186 Occ=0.000000D+00 E= 2.160058D+00
MO Center= 1.4D+00, -2.2D-01, -2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.997850 4 C dxy 78 6.354747 4 C s
122 6.211717 5 C dxy 54 5.121353 2 C dxy
41 -4.113915 2 C py 107 -4.111140 5 C s
262 3.981157 11 H s 198 -3.573775 8 C s
138 3.442874 6 C py 109 3.201529 5 C py
Vector 187 Occ=0.000000D+00 E= 2.184991D+00
MO Center= 1.6D+00, -2.4D-01, -2.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.036382 2 C s 43 4.927674 2 C s
78 -4.274715 4 C s 92 -4.255108 4 C dxx
56 3.878221 2 C dyy 262 3.692265 11 H s
111 -3.304085 5 C s 74 -3.073021 4 C s
226 -2.747760 9 S s 196 -2.712737 8 C py
Vector 188 Occ=0.000000D+00 E= 2.203672D+00
MO Center= 2.0D+00, -1.1D+00, -2.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.801481 7 C s 93 4.476719 4 C dxy
262 4.226799 11 H s 195 -4.008455 8 C px
136 -3.064695 6 C s 208 2.805012 8 C dxx
169 2.763956 7 C s 39 -2.733436 2 C s
95 -2.699344 4 C dyy 53 2.564258 2 C dxx
Vector 189 Occ=0.000000D+00 E= 2.244754D+00
MO Center= 2.2D+00, -1.2D+00, -3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 6.273606 8 C dxy 180 5.869722 7 C dxy
93 -5.302376 4 C dxy 153 -5.051541 6 C dyy
208 -5.059355 8 C dxx 56 4.994379 2 C dyy
122 -4.470550 5 C dxy 179 4.405367 7 C dxx
161 3.880009 7 C s 262 -3.524898 11 H s
Vector 190 Occ=0.000000D+00 E= 2.359675D+00
MO Center= 3.0D+00, 1.2D+00, -4.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.288260 4 C dyy 74 5.026884 4 C s
198 4.865404 8 C s 78 -4.838807 4 C s
262 -4.620127 11 H s 107 4.160645 5 C s
35 -3.821436 2 C s 124 -3.712752 5 C dyy
53 -3.581045 2 C dxx 39 3.443323 2 C s
Vector 191 Occ=0.000000D+00 E= 2.371386D+00
MO Center= 3.2D+00, 1.7D+00, -4.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.676950 8 C s 95 3.291758 4 C dyy
74 3.248612 4 C s 136 -3.253607 6 C s
107 3.007974 5 C s 262 -2.874888 11 H s
78 -2.752837 4 C s 35 -2.438560 2 C s
39 2.388396 2 C s 121 -2.379053 5 C dxx
Vector 192 Occ=0.000000D+00 E= 2.418736D+00
MO Center= 3.3D+00, 1.9D+00, -4.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.429140 5 C s 262 -2.572912 11 H s
53 -2.504261 2 C dxx 95 2.459485 4 C dyy
74 2.383958 4 C s 219 -2.202969 9 S s
60 2.155290 3 H s 35 -2.004705 2 C s
165 -1.762514 7 C s 93 -1.626996 4 C dxy
Vector 193 Occ=0.000000D+00 E= 2.499132D+00
MO Center= 2.4D+00, 1.6D-01, -3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 9.117627 2 C dxx 60 -8.369030 3 H s
35 5.913307 2 C s 282 5.829214 13 H s
211 -5.669171 8 C dyy 262 5.396121 11 H s
39 -4.967005 2 C s 95 -4.791406 4 C dyy
93 4.072588 4 C dxy 190 -3.987653 8 C s
Vector 194 Occ=0.000000D+00 E= 2.521437D+00
MO Center= 3.3D+00, 1.8D+00, -4.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 8.759044 4 C s 39 -5.614320 2 C s
108 4.917495 5 C px 140 -3.962872 6 C s
82 3.689138 4 C s 136 -3.280769 6 C s
142 3.173919 6 C py 53 3.138666 2 C dxx
111 -2.999187 5 C s 60 -2.724415 3 H s
Vector 195 Occ=0.000000D+00 E= 2.529931D+00
MO Center= 2.9D+00, 1.1D+00, -3.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.037089 2 C dxx 60 -4.789597 3 H s
136 -4.710915 6 C s 39 -4.192226 2 C s
282 4.077849 13 H s 211 -3.559970 8 C dyy
107 3.439140 5 C s 150 3.382825 6 C dxx
209 -3.211064 8 C dxy 272 -2.825435 12 H s
Vector 196 Occ=0.000000D+00 E= 2.545376D+00
MO Center= -1.5D+01, -4.6D-01, 1.9D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.157495 10 H s 10 -5.484370 1 O s
11 -3.740709 1 O px 258 -2.700480 10 H px
253 -1.946241 10 H s 14 1.569684 1 O s
24 -1.503078 1 O dxx 15 1.043249 1 O px
251 -0.861894 10 H s 26 0.671785 1 O dxz
Vector 197 Occ=0.000000D+00 E= 2.683121D+00
MO Center= 3.1D+00, 1.3D+00, -3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.259103 5 C s 169 -4.027501 7 C s
43 -3.446876 2 C s 107 -3.370637 5 C s
109 -3.043385 5 C py 93 2.826168 4 C dxy
83 -2.659364 4 C px 262 2.400234 11 H s
234 -2.276348 9 S py 142 -2.155681 6 C py
Vector 198 Occ=0.000000D+00 E= 2.826459D+00
MO Center= 2.7D+00, 7.4D-01, 1.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.712027 5 C s 198 -3.405322 8 C s
219 -3.225532 9 S s 142 -2.572069 6 C py
113 2.545904 5 C py 292 2.376093 14 H s
84 -2.335233 4 C py 43 -2.273399 2 C s
169 -1.904794 7 C s 83 -1.806501 4 C px
Vector 199 Occ=0.000000D+00 E= 2.857891D+00
MO Center= 2.6D+00, 5.4D-01, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.409429 5 C s 43 -3.612102 2 C s
198 -3.208619 8 C s 169 -3.033005 7 C s
142 -2.874288 6 C py 219 -2.845068 9 S s
292 2.736663 14 H s 83 -2.664236 4 C px
84 -2.633155 4 C py 45 -2.141421 2 C py
Vector 200 Occ=0.000000D+00 E= 2.935398D+00
MO Center= -1.5D+01, -4.7D-01, 1.9D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.111061 1 O s 27 -1.383126 1 O dyy
29 -1.347076 1 O dzz 251 -1.229688 10 H s
11 1.205191 1 O px 253 -1.038290 10 H s
258 0.649285 10 H px 14 -0.513013 1 O s
6 -0.503826 1 O s 26 -0.466340 1 O dxz
Vector 201 Occ=0.000000D+00 E= 2.995398D+00
MO Center= 2.0D+00, -9.0D-01, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.945899 5 C s 169 -1.003787 7 C s
135 0.927188 6 C pz 38 -0.913992 2 C pz
193 -0.865484 8 C pz 43 -0.843350 2 C s
142 -0.805519 6 C py 83 -0.755547 4 C px
107 -0.751988 5 C s 106 0.705615 5 C pz
Vector 202 Occ=0.000000D+00 E= 3.004042D+00
MO Center= 1.4D+00, -6.4D-01, -2.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.221906 4 C pz 193 -1.003385 8 C pz
73 -0.899547 4 C pz 189 0.752785 8 C pz
57 -0.695035 2 C dyz 123 0.506731 5 C dxz
38 0.500181 2 C pz 111 0.416774 5 C s
135 -0.381274 6 C pz 34 -0.368413 2 C pz
Vector 203 Occ=0.000000D+00 E= 3.027532D+00
MO Center= 2.2D+00, -4.3D-01, -2.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.394101 5 C s 43 -1.310820 2 C s
142 -1.160460 6 C py 169 -1.118062 7 C s
198 -1.046206 8 C s 135 -1.021408 6 C pz
107 -0.892478 5 C s 38 -0.880162 2 C pz
83 -0.869925 4 C px 84 -0.832765 4 C py
Vector 204 Occ=0.000000D+00 E= 3.038849D+00
MO Center= 6.5D-01, -9.7D-01, -1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.662332 3 H s 43 3.968996 2 C s
40 3.004674 2 C px 198 2.609781 8 C s
282 2.566637 13 H s 226 -2.454793 9 S s
109 1.913482 5 C py 53 -1.871588 2 C dxx
39 1.661537 2 C s 262 1.548340 11 H s
Vector 205 Occ=0.000000D+00 E= 3.052992D+00
MO Center= 2.5D+00, -9.5D-01, -3.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.714709 5 C s 198 -1.647505 8 C s
43 -1.496550 2 C s 169 -1.298792 7 C s
164 -1.260261 7 C pz 142 -1.209396 6 C py
83 -1.188761 4 C px 84 -1.147617 4 C py
45 -1.020555 2 C py 106 1.021570 5 C pz
Vector 206 Occ=0.000000D+00 E= 3.160503D+00
MO Center= 2.0D+00, -3.6D-01, -3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.748616 11 H s 78 4.301319 4 C s
80 -4.229748 4 C py 272 -3.602868 12 H s
39 -3.092691 2 C s 165 2.574609 7 C s
79 2.534270 4 C px 137 2.347790 6 C px
132 2.244864 6 C s 107 -2.205894 5 C s
Vector 207 Occ=0.000000D+00 E= 3.205513D+00
MO Center= 2.4D+00, -1.2D+00, -3.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.909375 6 C s 137 -3.697926 6 C px
282 -3.540599 13 H s 198 -3.494884 8 C s
272 3.408352 12 H s 82 3.297519 4 C s
194 -3.164060 8 C s 43 2.990487 2 C s
196 -2.939827 8 C py 107 -2.866289 5 C s
Vector 208 Occ=0.000000D+00 E= 3.216228D+00
MO Center= 2.1D+00, -6.5D-01, -3.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.367020 6 C s 107 -3.294141 5 C s
137 -3.210188 6 C px 272 3.204793 12 H s
140 3.116629 6 C s 282 -2.863053 13 H s
196 -2.319990 8 C py 194 -2.213908 8 C s
132 -2.091155 6 C s 142 -2.094099 6 C py
Vector 209 Occ=0.000000D+00 E= 3.256992D+00
MO Center= 1.8D+00, -7.0D-01, -2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.343944 5 C s 198 -1.283744 8 C s
113 1.101572 5 C py 142 -1.053302 6 C py
136 0.988828 6 C s 226 -0.926508 9 S s
140 0.813961 6 C s 49 -0.801222 2 C dxz
107 -0.768060 5 C s 112 0.736217 5 C px
Vector 210 Occ=0.000000D+00 E= 3.278804D+00
MO Center= 1.9D+00, -6.4D-01, -2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.860324 2 C dyz 117 0.767820 5 C dxz
88 -0.755150 4 C dxz 148 0.732959 6 C dyz
198 -0.640317 8 C s 204 0.615565 8 C dxz
175 -0.542815 7 C dxz 82 0.530347 4 C s
111 0.512725 5 C s 169 -0.482092 7 C s
Vector 211 Occ=0.000000D+00 E= 3.324535D+00
MO Center= 2.2D+00, -1.0D+00, -2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.345709 5 C s 164 1.001273 7 C pz
106 0.806210 5 C pz 113 0.759046 5 C py
55 0.747676 2 C dxz 193 -0.743705 8 C pz
198 -0.741297 8 C s 142 -0.733950 6 C py
160 -0.690105 7 C pz 77 -0.675737 4 C pz
Vector 212 Occ=0.000000D+00 E= 3.351903D+00
MO Center= 2.0D+00, -5.9D-01, -2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 8.891726 4 C s 39 -5.936065 2 C s
194 4.314068 8 C s 40 -3.976265 2 C px
107 -3.758609 5 C s 136 3.552269 6 C s
80 -3.409245 4 C py 226 -2.879599 9 S s
60 -2.503863 3 H s 113 2.290696 5 C py
Vector 213 Occ=0.000000D+00 E= 3.374753D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.625154 1 O s 24 -2.360565 1 O dxx
14 -1.959379 1 O s 29 -1.904824 1 O dzz
27 -1.893255 1 O dyy 253 0.908865 10 H s
251 0.767391 10 H s 252 -0.558620 10 H s
6 -0.475154 1 O s 2 -0.355663 1 O s
Vector 214 Occ=0.000000D+00 E= 3.390164D+00
MO Center= 1.9D+00, -6.0D-01, -2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.312499 4 C s 39 -2.927225 2 C s
165 -2.033963 7 C s 198 1.911983 8 C s
80 -1.825473 4 C py 82 -1.635599 4 C s
136 1.589371 6 C s 111 -1.578201 5 C s
74 -1.477201 4 C s 226 -1.481893 9 S s
Vector 215 Occ=0.000000D+00 E= 3.445445D+00
MO Center= 2.1D+00, -9.2D-01, -2.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.630212 8 C s 198 -4.234673 8 C s
107 -4.191977 5 C s 82 3.659463 4 C s
39 -3.484981 2 C s 136 2.836033 6 C s
78 2.674023 4 C s 79 2.556921 4 C px
153 -2.520586 6 C dyy 190 -2.280600 8 C s
Vector 216 Occ=0.000000D+00 E= 3.464084D+00
MO Center= 2.1D+00, -7.3D-01, -2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.816016 2 C s 272 2.286266 12 H s
40 1.920255 2 C px 194 -1.916693 8 C s
282 -1.867743 13 H s 107 -1.835673 5 C s
78 -1.825904 4 C s 80 1.733343 4 C py
138 -1.719837 6 C py 137 -1.639759 6 C px
Vector 217 Occ=0.000000D+00 E= 3.487351D+00
MO Center= 1.9D+00, -5.5D-01, -2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.149882 2 C s 194 -3.560022 8 C s
136 -3.436419 6 C s 40 3.374126 2 C px
196 -2.814579 8 C py 80 2.784299 4 C py
108 2.634573 5 C px 35 -2.496026 2 C s
262 -2.330956 11 H s 111 -2.286695 5 C s
Vector 218 Occ=0.000000D+00 E= 3.503296D+00
MO Center= 2.0D+00, -3.3D-01, -2.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.319089 5 C s 39 2.921344 2 C s
43 -2.333755 2 C s 169 2.186400 7 C s
137 1.830777 6 C px 151 -1.771875 6 C dxy
180 -1.644913 7 C dxy 272 -1.651543 12 H s
103 -1.600038 5 C s 209 -1.588758 8 C dxy
Vector 219 Occ=0.000000D+00 E= 3.511817D+00
MO Center= 2.1D+00, -1.0D+00, -3.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.817733 6 C dxz 177 -0.802642 7 C dyz
49 0.771863 2 C dxz 210 0.755532 8 C dxz
55 -0.745509 2 C dxz 111 0.637866 5 C s
90 -0.617303 4 C dyz 152 -0.617818 6 C dxz
204 -0.592870 8 C dxz 107 -0.586963 5 C s
Vector 220 Occ=0.000000D+00 E= 3.520034D+00
MO Center= 1.7D+00, -4.7D-01, -2.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.892845 5 C s 117 -0.846573 5 C dxz
206 -0.842332 8 C dyz 51 0.830642 2 C dyz
96 0.803891 4 C dyz 39 -0.762747 2 C s
57 -0.726171 2 C dyz 94 -0.633776 4 C dxz
123 0.619369 5 C dxz 90 -0.608636 4 C dyz
Vector 221 Occ=0.000000D+00 E= 3.536313D+00
MO Center= 1.8D+00, -7.8D-01, -2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.052124 5 C s 165 -2.675019 7 C s
169 -2.455364 7 C s 282 2.155427 13 H s
109 -2.121314 5 C py 35 2.072770 2 C s
79 -2.046472 4 C px 80 1.688048 4 C py
195 1.682537 8 C px 43 1.652748 2 C s
Vector 222 Occ=0.000000D+00 E= 3.553025D+00
MO Center= 2.0D+00, -1.1D+00, -2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.391730 5 C s 194 -3.450210 8 C s
111 -3.123206 5 C s 43 2.460293 2 C s
44 1.954836 2 C px 165 -1.855898 7 C s
40 1.843913 2 C px 138 -1.674885 6 C py
112 1.650257 5 C px 84 1.557313 4 C py
Vector 223 Occ=0.000000D+00 E= 3.560503D+00
MO Center= 1.9D+00, -9.8D-01, -2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.601302 5 C s 194 -3.908543 8 C s
40 2.110040 2 C px 44 2.096440 2 C px
39 2.023425 2 C s 79 -2.013779 4 C px
112 1.708869 5 C px 78 -1.681830 4 C s
84 1.451840 4 C py 199 -1.386724 8 C px
Vector 224 Occ=0.000000D+00 E= 3.584896D+00
MO Center= 1.7D+00, -6.7D-01, -2.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.143007 2 C s 136 -5.510245 6 C s
111 4.832056 5 C s 78 -4.271922 4 C s
107 4.059531 5 C s 80 3.472112 4 C py
109 -2.830049 5 C py 169 -2.789890 7 C s
43 -2.716843 2 C s 262 -2.294359 11 H s
Vector 225 Occ=0.000000D+00 E= 3.593800D+00
MO Center= 2.1D+00, -5.5D-01, -2.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.743474 6 C s 111 -3.192739 5 C s
39 -2.918405 2 C s 78 2.183157 4 C s
43 2.131864 2 C s 109 1.988661 5 C py
80 -1.776996 4 C py 107 -1.675794 5 C s
169 1.604698 7 C s 137 -1.457973 6 C px
Vector 226 Occ=0.000000D+00 E= 3.650770D+00
MO Center= 2.1D+00, -2.2D-01, -2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 6.724785 4 C s 39 -3.789705 2 C s
74 -3.640398 4 C s 107 -2.681974 5 C s
194 2.639434 8 C s 60 -2.540203 3 H s
262 2.402756 11 H s 35 2.257827 2 C s
40 -2.217020 2 C px 136 -2.147855 6 C s
Vector 227 Occ=0.000000D+00 E= 3.688301D+00
MO Center= 1.9D+00, -7.8D-01, -2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.622271 8 C s 39 -6.994974 2 C s
165 -6.297246 7 C s 78 6.019643 4 C s
40 -4.659634 2 C px 169 4.472948 7 C s
60 -3.432577 3 H s 80 -3.040075 4 C py
35 2.857947 2 C s 107 -2.798625 5 C s
Vector 228 Occ=0.000000D+00 E= 3.713618D+00
MO Center= 1.9D+00, -1.1D+00, -2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.847264 2 C s 78 -4.743906 4 C s
198 -4.261873 8 C s 165 3.396310 7 C s
111 -3.370976 5 C s 40 3.291585 2 C px
107 3.271943 5 C s 195 -2.686596 8 C px
112 2.624997 5 C px 82 2.478456 4 C s
Vector 229 Occ=0.000000D+00 E= 3.750541D+00
MO Center= 1.9D+00, -4.6D-01, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.959478 5 C dxz 117 -0.948589 5 C dxz
51 0.920544 2 C dyz 57 -0.850944 2 C dyz
81 0.782697 4 C pz 177 -0.750839 7 C dyz
96 -0.720815 4 C dyz 90 0.660790 4 C dyz
183 0.597643 7 C dyz 139 -0.505634 6 C pz
Vector 230 Occ=0.000000D+00 E= 3.769548D+00
MO Center= 1.9D+00, -1.1D+00, -2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.102478 2 C dxz 212 -1.014669 8 C dyz
206 0.897384 8 C dyz 49 -0.883570 2 C dxz
197 -0.809478 8 C pz 152 -0.778094 6 C dxz
125 0.765859 5 C dyz 119 -0.725923 5 C dyz
42 0.687880 2 C pz 146 0.666365 6 C dxz
Vector 231 Occ=0.000000D+00 E= 3.782886D+00
MO Center= 1.8D+00, -7.4D-01, -2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.992905 4 C dyz 226 0.974406 9 S s
262 -0.951463 11 H s 111 0.916117 5 C s
78 0.909361 4 C s 175 -0.906123 7 C dxz
90 -0.827416 4 C dyz 43 -0.800041 2 C s
169 -0.786281 7 C s 113 -0.744199 5 C py
Vector 232 Occ=0.000000D+00 E= 3.786227D+00
MO Center= 2.0D+00, -6.2D-01, -2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 4.773216 7 C s 136 -3.988749 6 C s
39 3.793634 2 C s 194 -3.770990 8 C s
107 3.504378 5 C s 169 -3.030838 7 C s
272 -2.619196 12 H s 132 2.545350 6 C s
262 -2.431987 11 H s 113 -2.396154 5 C py
Vector 233 Occ=0.000000D+00 E= 3.805645D+00
MO Center= 2.0D+00, -1.0D+00, -2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 10.076402 4 C s 39 -7.940599 2 C s
107 -6.684416 5 C s 165 -5.759561 7 C s
136 4.209524 6 C s 194 4.024030 8 C s
40 -3.718304 2 C px 161 3.562883 7 C s
80 -3.486746 4 C py 196 2.898968 8 C py
Vector 234 Occ=0.000000D+00 E= 3.817191D+00
MO Center= 2.4D+00, -9.1D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 1.047950 6 C dyz 154 -1.044649 6 C dyz
43 0.994829 2 C s 60 0.940251 3 H s
177 0.942130 7 C dyz 125 -0.926916 5 C dyz
119 0.843959 5 C dyz 107 0.802591 5 C s
183 -0.775956 7 C dyz 226 -0.767454 9 S s
Vector 235 Occ=0.000000D+00 E= 3.829629D+00
MO Center= 1.8D+00, -8.4D-01, -2.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.392728 5 C s 169 -4.835440 7 C s
78 -4.677845 4 C s 43 4.311500 2 C s
199 3.942070 8 C px 60 3.289664 3 H s
282 -3.132772 13 H s 35 -3.077114 2 C s
53 -2.838517 2 C dxx 211 2.744527 8 C dyy
Vector 236 Occ=0.000000D+00 E= 3.869225D+00
MO Center= 2.2D+00, -5.5D-01, -2.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.425912 2 C dxz 125 -1.314134 5 C dyz
152 1.286859 6 C dxz 96 1.142904 4 C dyz
78 1.104308 4 C s 219 1.041552 9 S s
183 1.006147 7 C dyz 94 -0.998941 4 C dxz
81 -0.961669 4 C pz 165 -0.953505 7 C s
Vector 237 Occ=0.000000D+00 E= 3.891702D+00
MO Center= 2.4D+00, -6.4D-01, -1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 16.688274 7 C s 194 -12.977618 8 C s
136 -10.701974 6 C s 78 -10.626230 4 C s
107 10.605036 5 C s 39 9.822773 2 C s
40 5.434733 2 C px 137 4.676023 6 C px
196 -4.197416 8 C py 167 4.028463 7 C py
Vector 238 Occ=0.000000D+00 E= 3.898856D+00
MO Center= 2.4D+00, -1.8D-01, -6.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.925613 7 C s 78 -4.923206 4 C s
107 4.210204 5 C s 43 3.795501 2 C s
82 3.546116 4 C s 209 -3.195016 8 C dxy
169 -3.047853 7 C s 136 -3.005717 6 C s
39 2.671274 2 C s 194 -2.657169 8 C s
Vector 239 Occ=0.000000D+00 E= 3.929235D+00
MO Center= 2.8D+00, 4.5D-01, 1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 6.546237 4 C s 165 -6.119357 7 C s
107 -5.582054 5 C s 136 3.716648 6 C s
39 -3.421675 2 C s 194 3.141093 8 C s
219 -3.035427 9 S s 43 2.959222 2 C s
112 2.928317 5 C px 108 2.574083 5 C px
Vector 240 Occ=0.000000D+00 E= 3.943450D+00
MO Center= 2.5D+00, -2.2D-01, -1.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.727156 6 C s 107 -5.034428 5 C s
165 -4.904633 7 C s 194 3.817736 8 C s
198 -3.212035 8 C s 219 -3.045510 9 S s
109 3.012685 5 C py 78 2.839114 4 C s
39 -2.818552 2 C s 43 2.666904 2 C s
Vector 241 Occ=0.000000D+00 E= 3.957593D+00
MO Center= 2.9D+00, 8.2D-01, 2.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.025944 6 C s 109 2.558973 5 C py
107 -2.424423 5 C s 138 2.264966 6 C py
194 2.261445 8 C s 219 -2.255062 9 S s
198 -1.982633 8 C s 165 -1.913996 7 C s
108 -1.879585 5 C px 82 1.694086 4 C s
Vector 242 Occ=0.000000D+00 E= 3.976910D+00
MO Center= 2.4D+00, -8.8D-02, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.600241 8 C s 219 3.423230 9 S s
136 2.895329 6 C s 43 2.615469 2 C s
111 -2.564096 5 C s 41 -2.444051 2 C py
108 -2.264163 5 C px 82 -2.160831 4 C s
218 2.107361 9 S s 170 1.958895 7 C px
Vector 243 Occ=0.000000D+00 E= 4.057881D+00
MO Center= 3.0D+00, 1.2D+00, 3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.557432 7 C s 39 3.104877 2 C s
109 -3.117071 5 C py 136 -2.894149 6 C s
78 -2.879249 4 C s 80 2.763897 4 C py
194 -2.723830 8 C s 140 -2.649129 6 C s
107 2.635711 5 C s 111 -2.607322 5 C s
Vector 244 Occ=0.000000D+00 E= 4.076021D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 1.209221 10 H pz 260 -0.644580 10 H pz
26 -0.314212 1 O dxz 255 0.197919 10 H px
5 -0.152825 1 O pz 256 0.152059 10 H py
9 0.147293 1 O pz 17 0.125506 1 O pz
258 -0.105502 10 H px 259 -0.081055 10 H py
Vector 245 Occ=0.000000D+00 E= 4.076021D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.224789 10 H py 259 -0.652879 10 H py
25 -0.326730 1 O dxy 257 -0.155816 10 H pz
4 -0.154792 1 O py 8 0.149190 1 O py
16 0.127122 1 O py 260 0.083058 10 H pz
19 0.062933 1 O dxy 28 0.051066 1 O dyz
Vector 246 Occ=0.000000D+00 E= 4.079387D+00
MO Center= 2.1D+00, -4.7D-01, -1.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 5.139870 6 C s 45 4.678261 2 C py
199 -4.531564 8 C px 82 -4.167839 4 C s
138 3.499092 6 C py 54 -3.308444 2 C dxy
170 -3.177266 7 C px 142 -2.831978 6 C py
108 -2.713508 5 C px 83 2.656530 4 C px
Vector 247 Occ=0.000000D+00 E= 4.137459D+00
MO Center= 5.1D-01, -7.5D-01, -1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.491942 4 C dxy 165 1.263706 7 C s
136 -1.044443 6 C s 107 1.017314 5 C s
43 0.907029 2 C s 122 0.835150 5 C dxy
65 0.825551 3 H pz 262 0.817221 11 H s
55 -0.762307 2 C dxz 53 0.747790 2 C dxx
Vector 248 Occ=0.000000D+00 E= 4.146653D+00
MO Center= 1.5D+00, -7.1D-01, -2.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.240370 4 C dxy 165 4.631030 7 C s
53 3.774588 2 C dxx 60 -3.768644 3 H s
262 3.747860 11 H s 209 -3.680009 8 C dxy
56 -3.635566 2 C dyy 107 3.569007 5 C s
136 -3.471903 6 C s 43 3.087835 2 C s
Vector 249 Occ=0.000000D+00 E= 4.178048D+00
MO Center= 1.4D+00, -1.9D-01, -2.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.840528 11 H pz 96 0.781818 4 C dyz
270 -0.775983 11 H pz 90 -0.691956 4 C dyz
287 -0.587175 13 H pz 94 -0.499556 4 C dxz
290 0.484605 13 H pz 277 -0.470874 12 H pz
206 -0.450206 8 C dyz 88 0.429100 4 C dxz
Vector 250 Occ=0.000000D+00 E= 4.199864D+00
MO Center= 3.5D+00, -7.5D-01, -4.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 1.024841 12 H pz 280 -0.897478 12 H pz
152 0.822813 6 C dxz 146 -0.779550 6 C dxz
139 0.465047 6 C pz 212 0.422937 8 C dyz
206 -0.366579 8 C dyz 287 -0.356803 13 H pz
198 -0.348566 8 C s 290 0.338636 13 H pz
Vector 251 Occ=0.000000D+00 E= 4.205088D+00
MO Center= 4.7D-01, -1.4D+00, -1.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.777250 13 H pz 65 -0.743811 3 H pz
55 0.712571 2 C dxz 68 0.714917 3 H pz
290 -0.701219 13 H pz 42 -0.555346 2 C pz
49 -0.555846 2 C dxz 212 -0.533116 8 C dyz
197 0.524448 8 C pz 267 0.482370 11 H pz
Vector 252 Occ=0.000000D+00 E= 4.254300D+00
MO Center= 1.7D+00, -6.9D-01, -2.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.006872 6 C s 194 3.805539 8 C s
39 -3.642168 2 C s 211 -3.178036 8 C dyy
53 3.079758 2 C dxx 60 -2.921033 3 H s
165 -2.859365 7 C s 35 2.675577 2 C s
169 2.656633 7 C s 190 -2.603967 8 C s
Vector 253 Occ=0.000000D+00 E= 4.271476D+00
MO Center= 1.5D+00, -4.4D-01, -2.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.515000 2 C s 136 -3.896416 6 C s
53 -3.829910 2 C dxx 60 3.804113 3 H s
107 3.021625 5 C s 35 -2.717174 2 C s
194 -2.229918 8 C s 78 -2.181757 4 C s
95 1.780337 4 C dyy 165 1.622151 7 C s
Vector 254 Occ=0.000000D+00 E= 4.279650D+00
MO Center= 1.8D+00, -9.9D-01, -2.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 4.473499 4 C s 282 -3.741528 13 H s
194 -3.137872 8 C s 111 3.047187 5 C s
190 2.946324 8 C s 211 2.846851 8 C dyy
107 -2.529770 5 C s 198 2.329993 8 C s
108 2.243365 5 C px 138 -2.253403 6 C py
Vector 255 Occ=0.000000D+00 E= 4.315609D+00
MO Center= 2.2D+00, -4.0D-01, -2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 10.734281 4 C s 39 -7.972394 2 C s
107 -6.276434 5 C s 194 4.644230 8 C s
272 -4.234677 12 H s 74 -4.174610 4 C s
53 4.054010 2 C dxx 60 -3.586918 3 H s
165 -3.555952 7 C s 262 3.558205 11 H s
Vector 256 Occ=0.000000D+00 E= 4.359256D+00
MO Center= 3.1D+00, 1.4D+00, 4.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.011587 5 C s 165 5.003573 7 C s
219 -4.989851 9 S s 78 -4.718576 4 C s
218 -4.304266 9 S s 169 -4.157483 7 C s
39 4.065342 2 C s 194 -3.168385 8 C s
43 -2.898347 2 C s 74 2.861459 4 C s
Vector 257 Occ=0.000000D+00 E= 4.410931D+00
MO Center= 2.6D+00, -7.8D-02, -3.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 7.929465 5 C s 78 -4.876721 4 C s
136 -3.859810 6 C s 198 3.500036 8 C s
74 3.449437 4 C s 79 -3.234542 4 C px
132 3.008317 6 C s 95 2.888126 4 C dyy
124 -2.877571 5 C dyy 150 2.508728 6 C dxx
Vector 258 Occ=0.000000D+00 E= 4.424986D+00
MO Center= 1.8D+00, -9.2D-01, -2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.550330 8 C s 39 -4.271058 2 C s
112 -3.614387 5 C px 140 -3.252936 6 C s
142 3.247815 6 C py 107 -3.074087 5 C s
219 2.628087 9 S s 136 2.359998 6 C s
93 -2.344485 4 C dxy 113 -2.330147 5 C py
Vector 259 Occ=0.000000D+00 E= 4.467633D+00
MO Center= -1.5D+01, -4.8D-01, 1.9D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 1.297369 10 H s 255 1.251951 10 H px
252 -0.935694 10 H s 24 0.812056 1 O dxx
11 0.619214 1 O px 14 -0.604688 1 O s
258 -0.574356 10 H px 3 0.500360 1 O px
15 -0.464599 1 O px 26 -0.306604 1 O dxz
Vector 260 Occ=0.000000D+00 E= 4.479162D+00
MO Center= 1.2D+00, 6.7D-03, -1.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.491823 2 C py 80 4.169643 4 C py
39 3.982759 2 C s 108 3.829386 5 C px
195 -3.812241 8 C px 79 3.788260 4 C px
136 -3.619830 6 C s 140 -3.494562 6 C s
138 -3.311617 6 C py 262 -3.246071 11 H s
Vector 261 Occ=0.000000D+00 E= 4.515190D+00
MO Center= 1.7D+00, -9.2D-01, -2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.495695 8 C s 194 -6.791416 8 C s
82 -6.194918 4 C s 39 4.990678 2 C s
169 -4.302481 7 C s 107 -4.203821 5 C s
111 4.147220 5 C s 165 3.480207 7 C s
262 -3.091232 11 H s 41 -3.030143 2 C py
Vector 262 Occ=0.000000D+00 E= 4.529540D+00
MO Center= 1.9D+00, -1.3D+00, -2.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.652703 7 C s 136 3.633592 6 C s
41 -3.287049 2 C py 111 -3.179149 5 C s
199 -3.186288 8 C px 196 -2.831346 8 C py
138 2.718380 6 C py 282 -2.613426 13 H s
109 2.551271 5 C py 195 2.398303 8 C px
Vector 263 Occ=0.000000D+00 E= 4.585137D+00
MO Center= 2.5D+00, -6.1D-01, -3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.413658 4 C dxy 43 -5.422829 2 C s
262 4.724155 11 H s 53 4.242564 2 C dxx
60 -4.190831 3 H s 209 -4.183504 8 C dxy
39 4.092502 2 C s 112 -3.643363 5 C px
122 3.467551 5 C dxy 165 -3.321266 7 C s
Vector 264 Occ=0.000000D+00 E= 4.642119D+00
MO Center= 1.7D+00, -4.8D-01, -2.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.522920 3 H s 53 -6.416559 2 C dxx
107 6.038092 5 C s 35 -4.632643 2 C s
262 -4.646575 11 H s 282 -4.443264 13 H s
74 4.262982 4 C s 43 4.102891 2 C s
122 3.941243 5 C dxy 95 3.833077 4 C dyy
Vector 265 Occ=0.000000D+00 E= 4.876434D+00
MO Center= 1.3D+00, -7.1D-01, -2.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 3.110732 12 H s 39 2.767562 2 C s
113 -2.735297 5 C py 136 -2.595087 6 C s
198 2.449255 8 C s 226 2.265491 9 S s
150 -2.186235 6 C dxx 169 -1.927166 7 C s
78 1.793332 4 C s 84 1.772684 4 C py
Vector 266 Occ=0.000000D+00 E= 4.971934D+00
MO Center= 1.9D+00, -1.1D+00, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.467527 8 C dxy 262 3.203246 11 H s
282 -2.979977 13 H s 93 2.610900 4 C dxy
165 2.308326 7 C s 194 2.177654 8 C s
107 -2.087191 5 C s 103 1.870143 5 C s
124 1.680025 5 C dyy 95 -1.616683 4 C dyy
Vector 267 Occ=0.000000D+00 E= 5.119923D+00
MO Center= 2.1D+00, -7.0D-01, -3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.031716 8 C s 112 -3.134823 5 C px
113 -2.984111 5 C py 226 2.983153 9 S s
82 -2.951320 4 C s 111 2.809437 5 C s
93 -2.597474 4 C dxy 43 -2.514660 2 C s
169 -2.451827 7 C s 122 -2.378294 5 C dxy
Vector 268 Occ=0.000000D+00 E= 5.263531D+00
MO Center= 1.3D+00, -7.3D-01, -2.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 1.521714 8 C px 111 1.463052 5 C s
76 -1.420962 4 C py 198 1.402853 8 C s
200 1.370610 8 C py 37 -1.338727 2 C py
134 -1.337660 6 C py 169 -1.321696 7 C s
192 -1.296992 8 C py 54 -1.187349 2 C dxy
Vector 269 Occ=0.000000D+00 E= 5.266377D+00
MO Center= 3.1D+00, -8.0D-01, -3.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.716760 2 C s 198 -2.676773 8 C s
141 -2.413742 6 C px 112 1.840656 5 C px
133 1.731737 6 C px 111 -1.702651 5 C s
162 1.551802 7 C px 273 1.519202 12 H s
274 1.470840 12 H s 191 1.358925 8 C px
Vector 270 Occ=0.000000D+00 E= 5.340002D+00
MO Center= 6.3D-01, -8.3D-01, -1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.017876 2 C dxx 95 -2.978152 4 C dyy
262 2.896285 11 H s 60 -2.874744 3 H s
93 2.877030 4 C dxy 35 2.842643 2 C s
211 -2.123585 8 C dyy 44 -1.921857 2 C px
74 -1.909117 4 C s 169 1.804970 7 C s
Vector 271 Occ=0.000000D+00 E= 5.346396D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.487245 1 O pz 5 -1.248118 1 O pz
13 -0.851339 1 O pz 17 0.281646 1 O pz
7 0.239661 1 O px 3 -0.201128 1 O px
257 -0.194476 10 H pz 11 -0.137196 1 O px
260 0.135291 10 H pz 8 0.058739 1 O py
Vector 272 Occ=0.000000D+00 E= 5.346396D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.505799 1 O py 4 -1.263689 1 O py
12 -0.861961 1 O py 16 0.285160 1 O py
256 -0.196902 10 H py 259 0.136978 10 H py
9 -0.064916 1 O pz 5 0.054478 1 O pz
13 0.037159 1 O pz 7 0.033782 1 O px
Vector 273 Occ=0.000000D+00 E= 5.412611D+00
MO Center= 1.9D+00, -7.2D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.668044 2 C dxy 37 2.548952 2 C py
104 2.114962 5 C px 75 2.087876 4 C px
134 -1.968133 6 C py 191 -1.757678 8 C px
82 1.712585 4 C s 140 -1.714628 6 C s
151 1.711882 6 C dxy 45 -1.690440 2 C py
Vector 274 Occ=0.000000D+00 E= 6.220608D+00
MO Center= -1.5D+01, -4.6D-01, 1.9D+00, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -2.036998 10 H s 7 1.981433 1 O px
24 1.309478 1 O dxx 3 -1.214038 1 O px
255 0.900901 10 H px 10 0.819975 1 O s
258 0.775741 10 H px 11 0.587979 1 O px
251 -0.552871 10 H s 26 -0.434810 1 O dxz
Vector 275 Occ=0.000000D+00 E= 7.106975D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.262512 1 O dyz 21 -0.737186 1 O dyy
23 0.713630 1 O dzz 28 -0.580393 1 O dyz
27 0.338893 1 O dyy 29 -0.328064 1 O dzz
20 0.265371 1 O dxz 19 0.158734 1 O dxy
26 -0.121994 1 O dxz 25 -0.072971 1 O dxy
Vector 276 Occ=0.000000D+00 E= 7.106976D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.450652 1 O dyz 28 -0.666883 1 O dyz
21 0.635601 1 O dyy 23 -0.626909 1 O dzz
27 -0.292194 1 O dyy 29 0.288198 1 O dzz
19 0.269366 1 O dxy 20 -0.158039 1 O dxz
25 -0.123830 1 O dxy 26 0.072652 1 O dxz
Vector 277 Occ=0.000000D+00 E= 7.257928D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.853611 1 O dxz 26 -1.061798 1 O dxz
18 0.314092 1 O dxx 19 0.314664 1 O dxy
23 -0.304590 1 O dzz 260 0.265367 10 H pz
24 -0.179921 1 O dxx 25 -0.180248 1 O dxy
29 0.174477 1 O dzz 13 -0.159350 1 O pz
Vector 278 Occ=0.000000D+00 E= 7.257928D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.928649 1 O dxy 25 -1.104782 1 O dxy
20 -0.329405 1 O dxz 22 -0.298926 1 O dyz
259 0.268839 10 H py 26 0.188692 1 O dxz
28 0.171234 1 O dyz 12 -0.161435 1 O py
21 -0.056574 1 O dyy 23 0.052599 1 O dzz
Vector 279 Occ=0.000000D+00 E= 7.755719D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.540693 1 O s 252 -2.089859 10 H s
11 1.429225 1 O px 18 -1.157030 1 O dxx
258 1.048466 10 H px 24 0.745743 1 O dxx
27 -0.615743 1 O dyy 29 -0.582038 1 O dzz
21 0.567452 1 O dyy 20 0.552263 1 O dxz
Vector 280 Occ=0.000000D+00 E= 8.773879D+00
MO Center= 1.9D+00, -4.6D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.491460 4 C s 103 3.355059 5 C s
35 3.227866 2 C s 107 2.821289 5 C s
132 2.672959 6 C s 190 2.456936 8 C s
78 2.408748 4 C s 161 2.262918 7 C s
39 2.045032 2 C s 89 -1.585360 4 C dyy
Vector 281 Occ=0.000000D+00 E= 8.909326D+00
MO Center= 1.9D+00, -7.8D-01, -2.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.882398 5 C s 190 -3.732049 8 C s
107 3.710206 5 C s 35 -3.392403 2 C s
194 -3.316173 8 C s 132 2.620425 6 C s
39 -2.537532 2 C s 120 -1.836536 5 C dzz
115 -1.814958 5 C dxx 118 -1.797169 5 C dyy
Vector 282 Occ=0.000000D+00 E= 8.918908D+00
MO Center= 2.2D+00, -1.0D+00, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.642960 7 C s 74 -3.644309 4 C s
132 3.052506 6 C s 136 2.961204 6 C s
39 -2.425035 2 C s 165 2.239062 7 C s
35 -2.064785 2 C s 78 -1.957832 4 C s
194 1.935924 8 C s 173 -1.873469 7 C dxx
Vector 283 Occ=0.000000D+00 E= 9.131662D+00
MO Center= 1.9D+00, -6.1D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 8.241557 7 C s 78 -6.811813 4 C s
165 -4.303279 7 C s 39 4.042286 2 C s
107 3.455645 5 C s 161 -3.418256 7 C s
74 -3.310252 4 C s 43 -3.245067 2 C s
111 -3.249213 5 C s 82 2.963943 4 C s
Vector 284 Occ=0.000000D+00 E= 9.160494D+00
MO Center= 2.1D+00, -8.3D-01, -3.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.791217 2 C s 111 -6.793234 5 C s
198 -6.367412 8 C s 136 -5.493594 6 C s
194 5.071076 8 C s 107 4.959407 5 C s
39 -4.453452 2 C s 112 3.714585 5 C px
132 -3.045319 6 C s 140 2.982585 6 C s
Vector 285 Occ=0.000000D+00 E= 9.248412D+00
MO Center= 2.1D+00, -1.1D+00, -3.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.898994 7 C s 194 -6.379205 8 C s
136 -6.077332 6 C s 39 5.757817 2 C s
78 -5.317364 4 C s 107 5.193897 5 C s
198 3.397617 8 C s 161 2.954007 7 C s
169 -2.873343 7 C s 190 -2.436260 8 C s
Vector 286 Occ=0.000000D+00 E= 1.252359D+01
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 5.266662 9 S s 219 4.386595 9 S s
216 -3.193625 9 S s 198 2.743457 8 C s
239 -2.512111 9 S dxx 242 -2.511138 9 S dyy
244 -2.512572 9 S dzz 113 -2.384141 5 C py
112 -2.071873 5 C px 250 -2.031884 9 S dzz
Vector 287 Occ=0.000000D+00 E= 1.756491D+01
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.646279 4 C s 108 1.248417 5 C px
223 -1.241183 9 S px 82 -1.233943 4 C s
220 1.085290 9 S px 43 -1.024772 2 C s
198 0.983501 8 C s 230 0.893601 9 S px
79 0.861664 4 C px 45 0.807058 2 C py
Vector 288 Occ=0.000000D+00 E= 1.760933D+01
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.389535 9 S pz 222 -1.211108 9 S pz
232 -1.027075 9 S pz 235 0.944835 9 S pz
226 0.836740 9 S s 113 -0.504980 5 C py
136 -0.436518 6 C s 238 -0.418538 9 S pz
292 -0.410888 14 H s 112 -0.328616 5 C px
Vector 289 Occ=0.000000D+00 E= 1.773554D+01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.115072 1 O s 10 4.343413 1 O s
21 -3.291637 1 O dyy 23 -3.291091 1 O dzz
18 -3.269565 1 O dxx 27 -2.370685 1 O dyy
29 -2.369829 1 O dzz 24 -2.336116 1 O dxx
2 -1.983018 1 O s 14 -1.086387 1 O s
Vector 290 Occ=0.000000D+00 E= 1.791636D+01
MO Center= 3.5D+00, 2.1D+00, -4.4D-01, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.741048 4 C s 136 2.731503 6 C s
107 -2.485053 5 C s 198 -2.303871 8 C s
109 2.076278 5 C py 165 -1.889291 7 C s
39 -1.605856 2 C s 137 -1.335349 6 C px
234 1.318075 9 S py 224 1.278155 9 S py
Vector 291 Occ=0.000000D+00 E= 3.454559D+01
MO Center= 2.1D+00, -9.1D-01, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 3.390879 7 C s 78 3.248277 4 C s
169 -2.883629 7 C s 165 2.833253 7 C s
35 2.733765 2 C s 74 2.405605 4 C s
132 2.406911 6 C s 136 2.292377 6 C s
157 -2.283193 7 C s 103 2.123759 5 C s
Vector 292 Occ=0.000000D+00 E= 3.572689D+01
MO Center= 1.9D+00, -1.3D+00, -2.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.531097 8 C s 39 3.722339 2 C s
35 3.528953 2 C s 136 -3.412560 6 C s
169 3.364933 7 C s 190 3.236102 8 C s
132 -3.040496 6 C s 165 -2.887757 7 C s
198 -2.674851 8 C s 31 -2.468899 2 C s
Vector 293 Occ=0.000000D+00 E= 3.586339D+01
MO Center= 2.2D+00, -1.3D+00, -3.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.903047 2 C s 43 -5.781586 2 C s
169 5.428283 7 C s 194 -4.324603 8 C s
161 -4.051146 7 C s 165 -4.039228 7 C s
136 3.969100 6 C s 112 -3.375312 5 C px
140 -3.310113 6 C s 142 3.205833 6 C py
Vector 294 Occ=0.000000D+00 E= 3.591306D+01
MO Center= 1.7D+00, -2.6D-01, -2.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.507461 7 C s 78 -6.642505 4 C s
74 -4.412412 4 C s 136 4.156078 6 C s
194 4.083835 8 C s 82 3.631106 4 C s
70 3.599385 4 C s 198 -3.207851 8 C s
43 -3.117370 2 C s 142 3.107445 6 C py
Vector 295 Occ=0.000000D+00 E= 3.624845D+01
MO Center= 1.8D+00, -7.2D-01, -2.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.131383 5 C s 198 7.759914 8 C s
39 5.955320 2 C s 194 -5.945040 8 C s
43 -5.773472 2 C s 107 -5.757187 5 C s
165 3.561904 7 C s 169 -3.569553 7 C s
82 -3.416078 4 C s 112 -3.330486 5 C px
Vector 296 Occ=0.000000D+00 E= 3.644708D+01
MO Center= 2.5D+00, -2.2D-01, -3.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 7.846656 5 C s 136 -7.158168 6 C s
78 -5.460543 4 C s 165 4.128766 7 C s
103 3.804097 5 C s 99 -3.001920 5 C s
194 -3.000301 8 C s 39 2.950492 2 C s
43 2.752316 2 C s 74 -2.687283 4 C s
Vector 297 Occ=0.000000D+00 E= 6.567646D+01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.406282 1 O s 2 -4.188415 1 O s
10 4.014082 1 O s 1 2.680747 1 O s
21 -2.194099 1 O dyy 23 -2.193761 1 O dzz
18 -2.180477 1 O dxx 27 -1.992796 1 O dyy
29 -1.992478 1 O dzz 24 -1.979937 1 O dxx
Vector 298 Occ=0.000000D+00 E= 1.947932D+02
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.950403 9 S s 216 -1.742343 9 S s
214 -1.553817 9 S s 218 1.200962 9 S s
219 1.024638 9 S s 217 0.837862 9 S s
198 0.656987 8 C s 239 -0.606917 9 S dxx
242 -0.606564 9 S dyy 244 -0.607526 9 S dzz
center of mass
--------------
x = 0.07710057 y = 0.01755946 z = -0.02625372
moments of inertia (a.u.)
------------------
1269.581123217903 -840.276613425333 2178.893036443937
-840.276613425333 17295.557926057558 93.264993503990
2178.893036443937 93.264993503990 17991.804273136182
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -2.000000 -34.000000 -34.000000 66.000000
1 1 0 0 23.954699 12.010614 12.010614 -0.066529
1 0 1 0 2.932920 1.495640 1.495640 -0.058359
1 0 0 1 -2.883323 -1.410970 -1.410970 -0.061383
2 2 0 0 -946.345330 -4941.089437 -4941.089437 8935.833543
2 1 1 0 -13.302139 -226.984434 -226.984434 440.666730
2 1 0 1 117.723849 626.588942 626.588942 -1135.454035
2 0 2 0 -68.519710 -295.394977 -295.394977 522.270244
2 0 1 1 3.481057 23.489246 23.489246 -43.497435
2 0 0 2 -64.155812 -107.723908 -107.723908 151.292004
Line search:
step= 1.00 grad=-1.4D-05 hess= 2.6D-06 energy= -705.702635 mode=downhill
new step= 2.65 predicted energy= -705.702642
--------
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 O 8.0000 -15.36180432 -0.45535722 1.98539398
2 C 6.0000 0.63460574 -0.84131175 -0.18847531
3 H 1.0000 -0.44905438 -0.90501798 -0.11170954
4 C 6.0000 1.24364212 0.40995738 -0.24275636
5 C 6.0000 2.63373973 0.45258937 -0.34001366
6 C 6.0000 3.38665051 -0.72565446 -0.39544300
7 C 6.0000 2.82185266 -2.02061476 -0.34286808
8 C 6.0000 1.41364792 -2.00241597 -0.23663928
9 S 16.0000 3.45701661 2.08027666 -0.44665787
10 H 1.0000 -14.40659065 -0.48391267 1.83076844
11 H 1.0000 0.66437494 1.32280401 -0.21185062
12 H 1.0000 4.46520644 -0.60707381 -0.48433935
13 H 1.0000 0.87163296 -2.94876198 -0.18967327
14 H 1.0000 3.58465584 2.32373583 0.87034039
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
S 31.972070
Effective nuclear repulsion energy (a.u.) 325.0324684784
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0890277759 -0.0403622140 -0.0699429292
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O1S1 charge=-2 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 : 14
No. of electrons : 68
Alpha electrons : 34
Beta electrons : 34
Charge : -2
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: 300
number of shells: 128
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 8.0 434
C 0.70 49 16.0 434
H 0.35 45 17.0 434
S 1.00 88 17.0 590
Grid pruning is: on
Number of quadrature shells: 701
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.43767E-06
Largest S eigenvalue : 4.90862E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
1.44D-06 4.91D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O1S1 charge=-2 mult=1
Time after variat. SCF: 1862.4
Time prior to 1st pass: 1862.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251002
Stack Space remaining (MW): 62.26 62257284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -705.7026252048 -1.03D+03 1.26D-04 5.41D-05 1887.0
d= 0,ls=0.0,diis 2 -705.7026311105 -5.91D-06 3.83D-05 8.66D-06 1911.6
d= 0,ls=0.0,diis 3 -705.7026298618 1.25D-06 1.61D-05 2.24D-05 1936.3
d= 0,ls=0.0,diis 4 -705.7026319672 -2.11D-06 4.06D-06 1.99D-07 1960.9
d= 0,ls=0.0,diis 5 -705.7026319830 -1.59D-08 2.56D-06 4.72D-08 1985.6
Total DFT energy = -705.702631983036
One electron energy = -1626.035656823653
Coulomb energy = 664.742368620127
Exchange-Corr. energy = -69.441812257929
Nuclear repulsion energy = 325.032468478418
Numeric. integr. density = 68.000006386846
Total iterative time = 123.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-8.868029D+01
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.654154 9 S s 214 0.410929 9 S s
Vector 2 Occ=2.000000D+00 E=-1.873686D+01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552632 1 O s 2 0.463942 1 O s
Vector 3 Occ=2.000000D+00 E=-1.001702D+01
MO Center= 2.6D+00, 4.5D-01, -3.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.565218 5 C s 99 0.452735 5 C s
107 0.063413 5 C s 111 -0.038322 5 C s
103 0.033604 5 C s
Vector 4 Occ=2.000000D+00 E=-9.988491D+00
MO Center= 1.2D+00, 4.0D-01, -2.4D-01, r^2= 4.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.563001 4 C s 70 0.451123 4 C s
78 0.053630 4 C s 30 0.048833 2 C s
169 -0.043176 7 C s 31 0.039215 2 C s
74 0.035348 4 C s
Vector 5 Occ=2.000000D+00 E=-9.985150D+00
MO Center= 6.4D-01, -8.3D-01, -1.9D-01, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.562976 2 C s 31 0.451133 2 C s
39 0.060230 2 C s 69 -0.048952 4 C s
43 -0.039353 2 C s 70 -0.039142 4 C s
35 0.034010 2 C s 198 0.025590 8 C s
Vector 6 Occ=2.000000D+00 E=-9.970025D+00
MO Center= 3.4D+00, -7.3D-01, -4.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565158 6 C s 128 0.452910 6 C s
136 0.063064 6 C s 43 -0.032301 2 C s
132 0.031961 6 C s 140 -0.026201 6 C s
Vector 7 Occ=2.000000D+00 E=-9.967186D+00
MO Center= 1.4D+00, -2.0D+00, -2.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565106 8 C s 186 0.452868 8 C s
194 0.064585 8 C s 198 -0.043429 8 C s
111 -0.034916 5 C s 190 0.032098 8 C s
Vector 8 Occ=2.000000D+00 E=-9.921187D+00
MO Center= 2.8D+00, -2.0D+00, -3.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.565173 7 C s 157 0.453303 7 C s
169 -0.057888 7 C s 165 0.043455 7 C s
161 0.037551 7 C s
Vector 9 Occ=2.000000D+00 E=-7.766350D+00
MO Center= 3.5D+00, 2.1D+00, -4.4D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.589715 9 S s 216 0.521152 9 S s
215 -0.320506 9 S s 214 -0.119587 9 S s
218 0.027951 9 S s
Vector 10 Occ=2.000000D+00 E=-5.729940D+00
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.513384 9 S pz 224 0.433583 9 S py
222 0.274234 9 S pz 221 0.231682 9 S py
223 0.220030 9 S px 220 0.117570 9 S px
232 0.044215 9 S pz 231 0.038089 9 S py
Vector 11 Occ=2.000000D+00 E=-5.726447D+00
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -0.486356 9 S pz 224 0.459923 9 S py
222 -0.259910 9 S pz 221 0.245864 9 S py
223 0.227885 9 S px 220 0.121824 9 S px
232 -0.041554 9 S pz 231 0.040130 9 S py
Vector 12 Occ=2.000000D+00 E=-5.720535D+00
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.632413 9 S px 220 0.338183 9 S px
224 -0.316929 9 S py 221 -0.169478 9 S py
230 0.053009 9 S px 231 -0.026581 9 S py
Vector 13 Occ=2.000000D+00 E=-6.600574D-01
MO Center= 2.1D+00, -7.8D-02, -2.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.275598 5 C s 74 0.242012 4 C s
35 0.193060 2 C s 132 0.183502 6 C s
218 0.181381 9 S s 190 0.155018 8 C s
107 0.105827 5 C s 99 -0.101211 5 C s
161 0.100264 7 C s 217 -0.100473 9 S s
Vector 14 Occ=2.000000D+00 E=-5.872377D-01
MO Center= 2.4D+00, 5.1D-01, -2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.430040 9 S s 217 -0.232937 9 S s
35 -0.225042 2 C s 219 0.195313 9 S s
190 -0.190376 8 C s 103 0.155018 5 C s
216 -0.143632 9 S s 161 -0.100738 7 C s
194 -0.093671 8 C s 31 0.082182 2 C s
Vector 15 Occ=2.000000D+00 E=-5.606050D-01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.541778 1 O s 10 0.367881 1 O s
2 -0.182613 1 O s 1 -0.118687 1 O s
251 0.118222 10 H s 252 0.087709 10 H s
7 0.078274 1 O px 3 0.050503 1 O px
11 0.037003 1 O px
Vector 16 Occ=2.000000D+00 E=-5.332561D-01
MO Center= 2.3D+00, -6.0D-01, -3.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.304497 6 C s 74 -0.237319 4 C s
161 0.235910 7 C s 35 -0.175903 2 C s
136 0.119005 6 C s 128 -0.112619 6 C s
78 -0.100827 4 C s 218 -0.093095 9 S s
70 0.087666 4 C s 157 -0.085654 7 C s
Vector 17 Occ=2.000000D+00 E=-5.091527D-01
MO Center= 2.2D+00, 5.2D-02, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.359296 9 S s 190 0.261692 8 C s
217 -0.191081 9 S s 74 -0.188401 4 C s
103 -0.184643 5 C s 219 0.173842 9 S s
35 0.119311 2 C s 216 -0.117353 9 S s
132 -0.116489 6 C s 194 0.102409 8 C s
Vector 18 Occ=2.000000D+00 E=-3.976476D-01
MO Center= 1.9D+00, -6.8D-01, -2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.238847 2 C s 132 0.201380 6 C s
190 -0.154884 8 C s 161 -0.152428 7 C s
104 0.125845 5 C px 74 -0.122714 4 C s
39 0.119276 2 C s 60 0.117153 3 H s
75 -0.096017 4 C px 136 0.092507 6 C s
Vector 19 Occ=2.000000D+00 E=-3.767151D-01
MO Center= 2.2D+00, -4.1D-01, -2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.249646 5 C s 161 -0.240733 7 C s
190 0.157813 8 C s 134 0.147589 6 C py
74 -0.137382 4 C s 107 0.136801 5 C s
37 -0.127347 2 C py 218 -0.122750 9 S s
75 0.113414 4 C px 191 -0.105393 8 C px
Vector 20 Occ=2.000000D+00 E=-3.142004D-01
MO Center= 1.7D+00, -1.5D-01, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.171172 11 H s 76 0.169196 4 C py
36 -0.122357 2 C px 72 0.122389 4 C py
282 0.117562 13 H s 261 0.114612 11 H s
192 -0.112576 8 C py 272 0.109318 12 H s
133 0.099537 6 C px 105 0.093567 5 C py
Vector 21 Occ=2.000000D+00 E=-2.591078D-01
MO Center= 2.7D+00, 5.5D-01, -1.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 0.235603 9 S pz 292 0.178717 14 H s
234 0.142000 9 S py 232 0.136415 9 S pz
161 -0.126821 7 C s 218 -0.115036 9 S s
291 0.115412 14 H s 78 0.111203 4 C s
136 0.111001 6 C s 219 -0.108746 9 S s
Vector 22 Occ=2.000000D+00 E=-2.444800D-01
MO Center= 2.0D+00, -6.1D-01, -2.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.171818 2 C py 75 -0.168691 4 C px
134 0.169352 6 C py 104 0.166085 5 C px
162 -0.125286 7 C px 33 0.122146 2 C py
100 0.117757 5 C px 71 -0.117163 4 C px
130 0.117728 6 C py 191 0.117688 8 C px
Vector 23 Occ=2.000000D+00 E=-2.358687D-01
MO Center= 2.0D+00, -3.4D-01, -2.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.208609 2 C px 235 -0.161401 9 S pz
60 -0.157206 3 H s 133 0.152694 6 C px
32 0.146335 2 C px 59 -0.125005 3 H s
103 -0.123999 5 C s 272 0.118309 12 H s
40 0.117618 2 C px 218 0.109632 9 S s
Vector 24 Occ=2.000000D+00 E=-1.956331D-01
MO Center= 2.2D+00, 9.1D-02, -3.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 0.202598 9 S py 192 -0.167924 8 C py
235 -0.163577 9 S pz 219 0.148454 9 S s
218 0.130971 9 S s 282 0.129755 13 H s
104 -0.125246 5 C px 188 -0.117873 8 C py
231 0.108303 9 S py 105 -0.103184 5 C py
Vector 25 Occ=2.000000D+00 E=-1.901752D-01
MO Center= 2.1D+00, 8.8D-02, -3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.164164 4 C py 133 -0.156275 6 C px
37 -0.137137 2 C py 105 -0.133193 5 C py
234 0.131419 9 S py 262 0.121550 11 H s
272 -0.119523 12 H s 261 0.118495 11 H s
72 0.114549 4 C py 129 -0.110849 6 C px
Vector 26 Occ=2.000000D+00 E=-1.611943D-01
MO Center= 2.1D+00, -1.0D-01, -3.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.165929 4 C pz 38 0.161419 2 C pz
235 -0.153155 9 S pz 219 0.141358 9 S s
106 0.136602 5 C pz 193 0.130823 8 C pz
292 -0.122103 14 H s 81 0.117053 4 C pz
135 0.116771 6 C pz 218 0.117310 9 S s
Vector 27 Occ=2.000000D+00 E=-1.298567D-01
MO Center= 2.4D+00, -8.5D-01, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.182479 8 C s 191 0.168848 8 C px
234 0.167774 9 S py 162 -0.157794 7 C px
140 -0.151688 6 C s 142 0.142947 6 C py
133 0.136668 6 C px 111 -0.119380 5 C s
134 0.118892 6 C py 187 0.117810 8 C px
Vector 28 Occ=2.000000D+00 E=-8.401590D-02
MO Center= 3.4D+00, 2.0D+00, -4.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.499580 9 S px 140 0.436240 6 C s
142 -0.385262 6 C py 236 0.345542 9 S px
82 -0.340166 4 C s 45 0.304835 2 C py
199 -0.292131 8 C px 169 -0.276069 7 C s
170 -0.257891 7 C px 230 0.250644 9 S px
Vector 29 Occ=2.000000D+00 E=-6.223993D-02
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.327392 1 O px 10 -0.268152 1 O s
252 0.249334 10 H s 3 0.231536 1 O px
253 0.222044 10 H s 11 0.218415 1 O px
14 -0.211514 1 O s 6 -0.203875 1 O s
251 0.167800 10 H s 2 0.066468 1 O s
Vector 30 Occ=2.000000D+00 E=-5.916879D-02
MO Center= 2.0D+00, -5.5D-01, -2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 -0.211887 5 C pz 38 0.208575 2 C pz
110 -0.192817 5 C pz 135 -0.185643 6 C pz
42 0.184375 2 C pz 193 0.178389 8 C pz
139 -0.148565 6 C pz 197 0.144553 8 C pz
102 -0.139428 5 C pz 34 0.138094 2 C pz
Vector 31 Occ=2.000000D+00 E=-4.244218D-02
MO Center= 2.1D+00, -9.2D-01, -2.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.217386 4 C pz 164 -0.205992 7 C pz
81 0.200893 4 C pz 168 -0.161622 7 C pz
193 -0.160685 8 C pz 135 -0.156614 6 C pz
197 -0.146216 8 C pz 73 0.144527 4 C pz
139 -0.144120 6 C pz 160 -0.136869 7 C pz
Vector 32 Occ=2.000000D+00 E= 3.333892D-02
MO Center= 2.9D+00, -2.1D+00, -3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.545863 9 S s 43 -0.486736 2 C s
82 -0.373182 4 C s 112 -0.286142 5 C px
165 -0.275116 7 C s 199 -0.254442 8 C px
163 0.251366 7 C py 113 -0.246676 5 C py
161 -0.233438 7 C s 167 0.226316 7 C py
Vector 33 Occ=2.000000D+00 E= 7.557465D-02
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.394726 1 O pz 13 0.338709 1 O pz
5 0.271850 1 O pz 17 0.240720 1 O pz
8 0.073342 1 O py 7 0.066093 1 O px
12 0.062934 1 O py 11 0.056700 1 O px
4 0.050511 1 O py 3 0.045518 1 O px
Vector 34 Occ=2.000000D+00 E= 7.557507D-02
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.400042 1 O py 12 0.343269 1 O py
4 0.275511 1 O py 16 0.243951 1 O py
9 -0.074317 1 O pz 13 -0.063771 1 O pz
5 -0.051183 1 O pz 17 -0.045322 1 O pz
259 0.036928 10 H py
Vector 35 Occ=0.000000D+00 E= 1.232879D-01
MO Center= 3.4D+00, 2.8D+00, 9.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 7.467437 9 S s 111 5.487482 5 C s
169 -4.349552 7 C s 43 -3.872437 2 C s
113 -3.303484 5 C py 83 -3.109910 4 C px
112 -3.083580 5 C px 294 -2.800907 14 H s
198 2.611539 8 C s 264 -1.965536 11 H s
Vector 36 Occ=0.000000D+00 E= 1.384564D-01
MO Center= -6.1D-01, -2.0D-01, -4.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.813507 8 C s 62 -4.348328 3 H s
44 -3.554878 2 C px 113 -2.749292 5 C py
112 -2.600246 5 C px 43 2.583879 2 C s
142 2.443124 6 C py 264 -2.239122 11 H s
170 2.207131 7 C px 84 1.952391 4 C py
Vector 37 Occ=0.000000D+00 E= 1.531689D-01
MO Center= 1.7D+00, -1.9D-02, -2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 12.866718 7 C s 264 6.106639 11 H s
43 -5.983965 2 C s 84 -5.664021 4 C py
142 4.314925 6 C py 111 -4.174345 5 C s
284 -3.809006 13 H s 141 3.771204 6 C px
274 -3.692476 12 H s 112 -3.225804 5 C px
Vector 38 Occ=0.000000D+00 E= 1.561521D-01
MO Center= 3.2D+00, 1.4D+00, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.240044 9 S s 43 -3.148850 2 C s
228 -2.771535 9 S py 112 -2.664195 5 C px
113 -2.553174 5 C py 284 -2.465297 13 H s
84 -2.437463 4 C py 169 2.072844 7 C s
274 -1.728144 12 H s 200 -1.719407 8 C py
Vector 39 Occ=0.000000D+00 E= 1.593605D-01
MO Center= 4.2D+00, -4.0D-01, -6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.939357 2 C s 111 -8.384762 5 C s
274 7.326243 12 H s 141 -7.079710 6 C px
198 -6.156820 8 C s 112 5.283614 5 C px
200 -4.395922 8 C py 284 -4.121448 13 H s
142 -3.805103 6 C py 199 -3.409292 8 C px
Vector 40 Occ=0.000000D+00 E= 1.726384D-01
MO Center= 3.2D-01, -9.5D-01, -1.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.741167 2 C s 62 8.249870 3 H s
44 8.148331 2 C px 112 7.899523 5 C px
198 -7.478863 8 C s 111 -7.228198 5 C s
284 -6.906518 13 H s 199 -6.650940 8 C px
140 6.149090 6 C s 142 -5.147589 6 C py
Vector 41 Occ=0.000000D+00 E= 1.801957D-01
MO Center= 2.0D+00, -3.9D-01, -1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
264 -2.454948 11 H s 62 2.351192 3 H s
44 2.069104 2 C px 111 -1.765761 5 C s
198 -1.665696 8 C s 294 1.603256 14 H s
84 1.592833 4 C py 140 1.530781 6 C s
284 -1.454277 13 H s 43 1.396934 2 C s
Vector 42 Occ=0.000000D+00 E= 1.851974D-01
MO Center= 2.6D+00, 1.1D+00, -8.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.065482 9 S s 113 -3.388452 5 C py
264 -3.392637 11 H s 274 -2.964613 12 H s
198 -2.731438 8 C s 62 2.588806 3 H s
82 2.332232 4 C s 43 -2.141259 2 C s
83 -2.087830 4 C px 141 1.993179 6 C px
Vector 43 Occ=0.000000D+00 E= 1.879797D-01
MO Center= 2.8D+00, 5.8D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.590069 9 S s 43 -2.397793 2 C s
112 -2.053555 5 C px 113 -2.049638 5 C py
294 -1.599657 14 H s 111 1.083414 5 C s
198 0.878317 8 C s 142 0.845716 6 C py
85 0.722240 4 C pz 141 0.613674 6 C px
Vector 44 Occ=0.000000D+00 E= 1.993445D-01
MO Center= -1.4D+01, -5.0D-01, 1.7D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 1.724559 10 H s 14 -1.139268 1 O s
10 0.533835 1 O s 15 -0.234988 1 O px
6 -0.181143 1 O s 258 0.076752 10 H px
27 -0.075113 1 O dyy 29 -0.074869 1 O dzz
24 -0.065407 1 O dxx 7 -0.061947 1 O px
Vector 45 Occ=0.000000D+00 E= 2.097808D-01
MO Center= 3.6D+00, 1.9D+00, -4.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 10.975499 4 C s 198 -7.209379 8 C s
45 -6.213520 2 C py 140 -5.847213 6 C s
43 5.520841 2 C s 200 -5.278998 8 C py
44 4.350704 2 C px 274 4.278088 12 H s
170 4.208347 7 C px 264 -4.085236 11 H s
Vector 46 Occ=0.000000D+00 E= 2.212579D-01
MO Center= 2.4D+00, 5.5D-01, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 19.759747 9 S s 112 -11.948858 5 C px
113 -11.625612 5 C py 43 -8.796820 2 C s
142 8.510726 6 C py 140 -7.330929 6 C s
169 6.641895 7 C s 198 5.824667 8 C s
111 -5.759033 5 C s 141 4.734881 6 C px
Vector 47 Occ=0.000000D+00 E= 2.268779D-01
MO Center= 1.1D+00, -7.4D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 15.517921 7 C s 198 -13.387790 8 C s
111 -11.749700 5 C s 82 10.061774 4 C s
113 4.918847 5 C py 171 3.482324 7 C py
226 -3.438305 9 S s 84 -3.174893 4 C py
200 -3.113972 8 C py 142 2.777785 6 C py
Vector 48 Occ=0.000000D+00 E= 2.303779D-01
MO Center= 2.3D+00, -1.2D+00, -6.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 28.270700 7 C s 198 -25.803411 8 C s
111 -19.650396 5 C s 82 17.801674 4 C s
84 -8.788799 4 C py 113 7.659344 5 C py
171 6.584666 7 C py 200 -6.213571 8 C py
142 4.682781 6 C py 264 4.621040 11 H s
Vector 49 Occ=0.000000D+00 E= 2.402976D-01
MO Center= 3.5D+00, 2.2D+00, 4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 18.391092 9 S s 43 -10.998303 2 C s
111 9.967172 5 C s 169 -8.372284 7 C s
113 -7.976776 5 C py 112 -7.247577 5 C px
83 -5.801732 4 C px 294 -5.364337 14 H s
228 -3.650824 9 S py 82 -3.614666 4 C s
Vector 50 Occ=0.000000D+00 E= 2.468973D-01
MO Center= 2.7D+00, -9.9D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.170315 2 C s 226 -2.097723 9 S s
112 1.834390 5 C px 198 -1.502541 8 C s
85 -1.427645 4 C pz 113 1.377685 5 C py
82 1.227738 4 C s 140 1.066637 6 C s
228 0.798902 9 S py 44 0.782326 2 C px
Vector 51 Occ=0.000000D+00 E= 2.514644D-01
MO Center= 6.1D-01, -1.2D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.490485 8 C s 43 7.642314 2 C s
84 4.811938 4 C py 264 -4.457727 11 H s
62 -4.341845 3 H s 199 4.258172 8 C px
44 -4.200538 2 C px 142 4.174564 6 C py
170 3.901924 7 C px 113 -3.826190 5 C py
Vector 52 Occ=0.000000D+00 E= 2.560736D-01
MO Center= 2.9D+00, 1.6D+00, -5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 23.402202 9 S s 113 -18.662777 5 C py
169 -16.858077 7 C s 198 14.255165 8 C s
82 -10.450737 4 C s 112 -8.583501 5 C px
84 8.347685 4 C py 228 -7.473636 9 S py
264 -6.821283 11 H s 227 -3.757032 9 S px
Vector 53 Occ=0.000000D+00 E= 2.617503D-01
MO Center= 6.4D-01, -7.0D-01, -9.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.093477 2 C s 111 -12.154462 5 C s
198 -11.468742 8 C s 140 11.007277 6 C s
44 10.654867 2 C px 112 9.686159 5 C px
62 9.045795 3 H s 142 -8.031877 6 C py
83 7.112838 4 C px 45 6.885380 2 C py
Vector 54 Occ=0.000000D+00 E= 2.679196D-01
MO Center= 2.1D+00, -2.8D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -6.944922 5 C s 43 6.429645 2 C s
198 -4.401672 8 C s 140 3.139662 6 C s
83 3.078857 4 C px 44 3.024254 2 C px
112 3.022617 5 C px 199 -2.467978 8 C px
142 -2.370503 6 C py 45 2.314854 2 C py
Vector 55 Occ=0.000000D+00 E= 2.735980D-01
MO Center= 1.2D+00, -1.8D+00, -2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -19.933252 5 C s 43 18.813634 2 C s
83 10.946549 4 C px 200 -9.498994 8 C py
284 -9.397351 13 H s 198 -9.316699 8 C s
199 -8.266933 8 C px 141 -6.904400 6 C px
112 6.429434 5 C px 264 5.653189 11 H s
Vector 56 Occ=0.000000D+00 E= 2.788586D-01
MO Center= 2.6D+00, 1.5D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.683393 2 C s 169 -23.758821 7 C s
198 -19.371886 8 C s 112 16.502739 5 C px
82 13.337043 4 C s 141 -13.109751 6 C px
84 11.469360 4 C py 142 -11.401722 6 C py
44 9.961932 2 C px 226 -9.789604 9 S s
Vector 57 Occ=0.000000D+00 E= 2.882855D-01
MO Center= 3.0D+00, -1.9D+00, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.045372 2 C s 111 -25.819652 5 C s
112 15.819003 5 C px 45 14.572024 2 C py
198 -13.488098 8 C s 83 12.668974 4 C px
141 -11.583571 6 C px 140 11.272069 6 C s
199 -10.380214 8 C px 142 -9.511993 6 C py
Vector 58 Occ=0.000000D+00 E= 2.917641D-01
MO Center= 1.7D+00, -1.2D+00, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.625856 5 C s 45 -3.401313 2 C py
169 -3.406253 7 C s 83 -3.312409 4 C px
46 3.263828 2 C pz 198 -2.974543 8 C s
82 2.911355 4 C s 85 -2.161458 4 C pz
43 -1.878195 2 C s 201 -1.789610 8 C pz
Vector 59 Occ=0.000000D+00 E= 2.988004D-01
MO Center= 2.0D+00, -1.9D+00, -5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.640682 8 C px 44 -4.978309 2 C px
140 -4.851162 6 C s 172 -4.825934 7 C pz
112 -4.445507 5 C px 201 4.362755 8 C pz
142 3.942864 6 C py 62 -3.657344 3 H s
284 3.453520 13 H s 198 3.299726 8 C s
Vector 60 Occ=0.000000D+00 E= 3.010374D-01
MO Center= 1.3D+00, -1.1D+00, -3.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.440344 2 C px 140 9.241214 6 C s
199 -8.711519 8 C px 62 7.928227 3 H s
112 7.021671 5 C px 284 -6.190527 13 H s
142 -5.973485 6 C py 264 -5.864868 11 H s
84 5.711838 4 C py 198 -5.283377 8 C s
Vector 61 Occ=0.000000D+00 E= 3.057753D-01
MO Center= 1.8D+00, -9.9D-01, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.323904 8 C px 44 -6.475146 2 C px
45 -6.062448 2 C py 169 -5.740491 7 C s
62 -5.625378 3 H s 284 5.436475 13 H s
111 4.938952 5 C s 141 -3.929483 6 C px
200 3.799943 8 C py 78 3.557526 4 C s
Vector 62 Occ=0.000000D+00 E= 3.096051D-01
MO Center= 2.7D+00, 3.2D-01, -6.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.102128 5 C s 114 -7.878499 5 C pz
43 -7.320642 2 C s 85 5.261924 4 C pz
143 5.002768 6 C pz 84 -4.243825 4 C py
198 -3.738652 8 C s 83 -3.383840 4 C px
226 2.951505 9 S s 46 -2.600293 2 C pz
Vector 63 Occ=0.000000D+00 E= 3.224203D-01
MO Center= 1.8D+00, -7.0D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 33.529969 8 C s 82 -21.603314 4 C s
226 12.284891 9 S s 43 -11.594800 2 C s
140 -8.846794 6 C s 112 -6.738620 5 C px
170 6.072989 7 C px 83 -5.702875 4 C px
45 5.570002 2 C py 200 5.484694 8 C py
Vector 64 Occ=0.000000D+00 E= 3.306804D-01
MO Center= 2.0D+00, -1.6D+00, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 41.922306 8 C s 82 -25.402010 4 C s
111 -24.891921 5 C s 45 19.087053 2 C py
140 -14.884734 6 C s 170 13.759023 7 C px
83 13.105295 4 C px 142 12.301932 6 C py
169 10.029136 7 C s 171 9.913366 7 C py
Vector 65 Occ=0.000000D+00 E= 3.340481D-01
MO Center= 2.3D+00, -1.1D+00, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -29.023634 7 C s 43 26.629810 2 C s
199 17.101974 8 C px 83 7.141306 4 C px
142 -6.352978 6 C py 45 -5.700888 2 C py
198 5.612797 8 C s 226 -5.214130 9 S s
141 4.546695 6 C px 200 -4.434393 8 C py
Vector 66 Occ=0.000000D+00 E= 3.583314D-01
MO Center= 2.4D+00, -1.1D+00, -3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 74.813825 2 C s 169 -65.432226 7 C s
112 28.998229 5 C px 199 16.538414 8 C px
142 -15.582642 6 C py 84 14.228804 4 C py
83 11.948549 4 C px 200 -11.767106 8 C py
44 11.113821 2 C px 170 10.355401 7 C px
Vector 67 Occ=0.000000D+00 E= 3.689696D-01
MO Center= 2.3D+00, -7.3D-01, -2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 52.370311 5 C s 43 -35.563023 2 C s
198 29.573113 8 C s 169 -24.340720 7 C s
82 -20.479032 4 C s 83 -13.013264 4 C px
112 -10.911423 5 C px 200 9.432524 8 C py
84 -6.283766 4 C py 44 -6.169276 2 C px
Vector 68 Occ=0.000000D+00 E= 3.751010D-01
MO Center= 2.4D+00, 8.9D-02, -4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 72.204983 8 C s 82 -54.412853 4 C s
45 39.364879 2 C py 226 -26.727163 9 S s
83 22.092846 4 C px 84 22.116143 4 C py
200 20.283809 8 C py 169 18.409517 7 C s
199 -16.058835 8 C px 111 -15.360190 5 C s
Vector 69 Occ=0.000000D+00 E= 3.804549D-01
MO Center= 2.5D+00, -4.8D-01, -2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 70.886183 5 C s 169 -48.409846 7 C s
43 -41.842624 2 C s 83 -25.764626 4 C px
198 23.194808 8 C s 45 -20.930934 2 C py
112 -18.690807 5 C px 226 16.548636 9 S s
199 16.325134 8 C px 84 -13.651005 4 C py
Vector 70 Occ=0.000000D+00 E= 3.874407D-01
MO Center= 2.5D+00, -1.6D+00, -3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 78.079314 6 C s 82 -60.942878 4 C s
199 -59.489022 8 C px 45 54.903003 2 C py
142 -53.931765 6 C py 170 -50.011448 7 C px
171 -37.712662 7 C py 200 30.176508 8 C py
83 23.979964 4 C px 84 20.032560 4 C py
Vector 71 Occ=0.000000D+00 E= 3.957680D-01
MO Center= -1.6D+01, -4.2D-01, 2.2D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.408239 1 O px 10 0.988623 1 O s
253 -0.863774 10 H s 11 -0.664258 1 O px
14 -0.587137 1 O s 254 0.331899 10 H s
252 0.278214 10 H s 17 -0.227303 1 O pz
24 -0.220616 1 O dxx 258 -0.183927 10 H px
Vector 72 Occ=0.000000D+00 E= 4.003522D-01
MO Center= 2.5D+00, 3.2D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 50.909752 8 C s 226 40.998944 9 S s
113 -39.891346 5 C py 82 -32.882857 4 C s
112 -25.947163 5 C px 169 -24.737132 7 C s
84 14.615783 4 C py 142 10.654539 6 C py
170 10.561403 7 C px 43 -10.217848 2 C s
Vector 73 Occ=0.000000D+00 E= 4.075334D-01
MO Center= -1.4D+01, -4.9D-01, 1.8D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 4.269684 10 H s 14 -1.741652 1 O s
254 -1.167423 10 H s 15 -1.145868 1 O px
10 -1.082110 1 O s 11 -0.437501 1 O px
17 0.187029 1 O pz 7 -0.174336 1 O px
3 -0.134901 1 O px 111 0.115701 5 C s
Vector 74 Occ=0.000000D+00 E= 4.096991D-01
MO Center= 1.2D+00, -4.2D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 29.952518 5 C s 169 -18.104301 7 C s
45 -15.386575 2 C py 83 -13.498196 4 C px
199 12.597412 8 C px 82 9.702146 4 C s
198 7.020922 8 C s 44 -6.678311 2 C px
43 -5.645667 2 C s 112 -5.413179 5 C px
Vector 75 Occ=0.000000D+00 E= 4.147445D-01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.209835 1 O pz 13 -0.620793 1 O pz
16 0.269725 1 O py 15 0.202709 1 O px
5 -0.157178 1 O pz 9 -0.143519 1 O pz
12 -0.138398 1 O py 11 -0.103459 1 O px
4 -0.035041 1 O py 8 -0.031996 1 O py
Vector 76 Occ=0.000000D+00 E= 4.147464D-01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.226133 1 O py 12 -0.629058 1 O py
17 -0.272205 1 O pz 4 -0.159285 1 O py
8 -0.145432 1 O py 13 0.139693 1 O pz
5 0.035366 1 O pz 9 0.032295 1 O pz
Vector 77 Occ=0.000000D+00 E= 4.328401D-01
MO Center= 2.4D+00, 1.3D+00, -3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 23.027992 7 C s 43 -12.110405 2 C s
84 -11.230216 4 C py 142 11.277019 6 C py
140 -8.533222 6 C s 113 6.654713 5 C py
44 -6.396379 2 C px 264 6.407897 11 H s
112 -5.757287 5 C px 78 -5.598352 4 C s
Vector 78 Occ=0.000000D+00 E= 4.496401D-01
MO Center= 2.8D+00, -7.7D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.638629 2 C s 169 -15.874277 7 C s
141 -13.634048 6 C px 199 12.586640 8 C px
140 -9.044669 6 C s 274 8.926020 12 H s
170 8.431888 7 C px 44 -8.336217 2 C px
111 -8.098518 5 C s 62 -6.761476 3 H s
Vector 79 Occ=0.000000D+00 E= 4.537277D-01
MO Center= -1.5D+01, -4.7D-01, 1.9D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.954103 1 O s 253 -4.217222 10 H s
15 2.668475 1 O px 10 -2.464987 1 O s
254 -1.070881 10 H s 252 0.560619 10 H s
11 -0.463907 1 O px 17 -0.431072 1 O pz
27 0.278764 1 O dyy 29 0.276300 1 O dzz
Vector 80 Occ=0.000000D+00 E= 4.541362D-01
MO Center= 2.0D+00, -4.2D-01, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 33.823453 5 C s 169 -24.201793 7 C s
43 -17.631363 2 C s 83 -15.814655 4 C px
45 -15.018688 2 C py 199 13.986997 8 C px
200 10.055446 8 C py 112 -8.497299 5 C px
284 8.033126 13 H s 141 6.748822 6 C px
Vector 81 Occ=0.000000D+00 E= 4.600477D-01
MO Center= 2.6D+00, 1.2D+00, -6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 23.079747 7 C s 111 -13.840985 5 C s
226 -8.395666 9 S s 113 8.178898 5 C py
84 -7.918631 4 C py 83 7.506392 4 C px
142 7.136645 6 C py 200 -6.992198 8 C py
264 6.480815 11 H s 171 6.402575 7 C py
Vector 82 Occ=0.000000D+00 E= 4.695153D-01
MO Center= 1.5D+00, 1.5D-01, -2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.883069 2 C s 112 26.387581 5 C px
169 -22.986598 7 C s 140 22.482725 6 C s
142 -21.034404 6 C py 44 20.218015 2 C px
198 -19.840976 8 C s 84 18.012210 4 C py
111 -14.581808 5 C s 199 -14.437623 8 C px
Vector 83 Occ=0.000000D+00 E= 4.868401D-01
MO Center= 2.7D+00, 7.3D-01, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.172218 8 C s 111 -23.032935 5 C s
45 14.607100 2 C py 82 -14.544678 4 C s
142 14.371407 6 C py 169 14.154456 7 C s
84 10.681098 4 C py 83 10.434507 4 C px
43 9.388044 2 C s 170 7.702457 7 C px
Vector 84 Occ=0.000000D+00 E= 5.164585D-01
MO Center= 1.9D+00, -2.0D-01, -2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 10.016941 4 C s 43 9.634403 2 C s
141 -8.911540 6 C px 198 -7.363614 8 C s
45 -6.690419 2 C py 200 -6.693685 8 C py
169 -6.542298 7 C s 170 5.463704 7 C px
83 -5.337553 4 C px 112 5.061672 5 C px
Vector 85 Occ=0.000000D+00 E= 5.240810D-01
MO Center= 3.0D+00, 7.1D-01, -3.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.954373 8 C s 226 -12.597388 9 S s
142 11.979314 6 C py 140 -10.262191 6 C s
199 9.872685 8 C px 200 7.807841 8 C py
170 7.317273 7 C px 113 6.709634 5 C py
284 5.859313 13 H s 82 -5.193245 4 C s
Vector 86 Occ=0.000000D+00 E= 5.278283D-01
MO Center= 2.8D+00, 9.6D-01, -2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.608835 8 C s 226 -10.426483 9 S s
199 8.678134 8 C px 111 6.216462 5 C s
142 6.212221 6 C py 140 -5.695851 6 C s
200 5.213159 8 C py 170 4.393392 7 C px
284 4.078336 13 H s 169 -3.938407 7 C s
Vector 87 Occ=0.000000D+00 E= 5.473243D-01
MO Center= 2.6D+00, 6.6D-01, -1.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 20.018049 5 C s 43 -11.046297 2 C s
198 10.353666 8 C s 199 8.893965 8 C px
226 -7.834059 9 S s 44 -7.480944 2 C px
45 -6.943354 2 C py 112 -6.310880 5 C px
141 5.973915 6 C px 84 -5.461611 4 C py
Vector 88 Occ=0.000000D+00 E= 5.611131D-01
MO Center= 2.5D+00, 1.7D-01, -2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 12.566277 5 C s 142 -11.922143 6 C py
198 -11.837821 8 C s 169 -10.817753 7 C s
112 8.260062 5 C px 83 -7.982481 4 C px
140 7.414533 6 C s 44 6.654430 2 C px
113 5.693386 5 C py 170 -4.711450 7 C px
Vector 89 Occ=0.000000D+00 E= 5.659256D-01
MO Center= 2.3D+00, 3.1D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 20.353011 4 C s 140 -16.969484 6 C s
45 -13.430205 2 C py 199 13.296039 8 C px
170 10.279316 7 C px 198 -10.186860 8 C s
200 -9.892636 8 C py 142 9.807529 6 C py
84 -9.619619 4 C py 43 8.922904 2 C s
Vector 90 Occ=0.000000D+00 E= 5.830330D-01
MO Center= 2.8D+00, 1.1D+00, -7.4D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 19.057695 5 C s 226 14.536490 9 S s
43 -13.832328 2 C s 169 -12.491108 7 C s
83 -9.480105 4 C px 112 -8.746571 5 C px
113 -8.280013 5 C py 45 -7.878711 2 C py
84 -5.605169 4 C py 78 -4.939428 4 C s
Vector 91 Occ=0.000000D+00 E= 6.007339D-01
MO Center= 2.3D+00, 6.9D-01, 9.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 7.930916 9 S s 198 7.183323 8 C s
113 -6.258685 5 C py 112 -5.374896 5 C px
78 -4.493273 4 C s 107 -4.337378 5 C s
142 4.113674 6 C py 39 -3.867565 2 C s
293 3.444470 14 H s 294 -3.295350 14 H s
Vector 92 Occ=0.000000D+00 E= 6.150873D-01
MO Center= 2.8D+00, -2.8D-01, -3.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.635975 6 C s 142 -8.674390 6 C py
140 7.346463 6 C s 169 -5.870026 7 C s
78 -5.271997 4 C s 170 -5.165291 7 C px
199 -5.106567 8 C px 111 4.108863 5 C s
171 -3.883384 7 C py 45 3.842164 2 C py
Vector 93 Occ=0.000000D+00 E= 6.313032D-01
MO Center= 2.0D+00, -1.2D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 13.822303 4 C s 198 -9.105926 8 C s
45 -8.534611 2 C py 199 6.715837 8 C px
200 -6.528343 8 C py 83 -6.306545 4 C px
43 6.171992 2 C s 169 -5.753641 7 C s
194 5.131738 8 C s 111 5.069405 5 C s
Vector 94 Occ=0.000000D+00 E= 6.398360D-01
MO Center= 1.9D+00, -1.6D-01, -2.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.912979 5 C s 43 -10.005161 2 C s
140 8.256366 6 C s 198 -7.719950 8 C s
142 -6.611913 6 C py 39 6.502725 2 C s
113 6.426850 5 C py 78 -5.043805 4 C s
226 -4.764559 9 S s 170 -4.695919 7 C px
Vector 95 Occ=0.000000D+00 E= 6.472200D-01
MO Center= 1.9D+00, -3.7D-01, -2.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 12.011405 4 C s 142 9.739323 6 C py
140 -8.918800 6 C s 169 8.242347 7 C s
111 -7.413856 5 C s 198 -6.980441 8 C s
78 -6.072093 4 C s 45 -5.836168 2 C py
170 5.403443 7 C px 199 5.386365 8 C px
Vector 96 Occ=0.000000D+00 E= 6.755164D-01
MO Center= 2.2D+00, -1.2D+00, -2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 9.156835 4 C s 165 7.015117 7 C s
45 -6.638463 2 C py 169 5.925412 7 C s
83 -5.857668 4 C px 142 5.739789 6 C py
39 5.361414 2 C s 200 -5.201164 8 C py
112 -5.018000 5 C px 194 -5.023349 8 C s
Vector 97 Occ=0.000000D+00 E= 6.870313D-01
MO Center= 1.2D+00, -5.9D-01, -2.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -1.915734 6 C s 114 1.878735 5 C pz
169 1.767069 7 C s 142 1.744988 6 C py
82 1.230919 4 C s 45 -1.097435 2 C py
170 1.097117 7 C px 43 -1.017530 2 C s
85 -0.887229 4 C pz 194 -0.876086 8 C s
Vector 98 Occ=0.000000D+00 E= 7.031806D-01
MO Center= 2.2D+00, -1.2D+00, -3.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 10.727454 7 C s 113 9.261715 5 C py
140 -9.233698 6 C s 226 -6.383058 9 S s
82 6.175977 4 C s 43 -5.973852 2 C s
39 5.906897 2 C s 142 5.624599 6 C py
171 5.136851 7 C py 194 -4.838115 8 C s
Vector 99 Occ=0.000000D+00 E= 7.210156D-01
MO Center= 1.7D+00, -3.2D-01, -2.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.407502 5 C s 169 -9.180184 7 C s
198 7.641942 8 C s 43 -5.396569 2 C s
107 -5.348805 5 C s 82 -4.795945 4 C s
78 3.155892 4 C s 83 -2.427831 4 C px
136 2.111616 6 C s 142 -2.020144 6 C py
Vector 100 Occ=0.000000D+00 E= 7.266094D-01
MO Center= 2.4D+00, -3.1D-01, -4.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 18.835039 5 C s 198 13.143222 8 C s
169 -12.975948 7 C s 226 -9.906330 9 S s
107 -9.201711 5 C s 82 -7.431443 4 C s
113 6.706232 5 C py 165 5.546484 7 C s
78 5.331786 4 C s 43 -4.319075 2 C s
Vector 101 Occ=0.000000D+00 E= 7.330454D-01
MO Center= 2.3D+00, -5.9D-01, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.558849 8 C s 82 -18.000419 4 C s
111 15.027681 5 C s 43 -14.767927 2 C s
112 -12.400110 5 C px 113 -10.961068 5 C py
169 -8.503539 7 C s 226 7.087654 9 S s
107 -6.697642 5 C s 44 -6.328287 2 C px
Vector 102 Occ=0.000000D+00 E= 7.397496D-01
MO Center= 2.2D+00, -1.1D+00, -2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.305771 8 C s 82 -3.260563 4 C s
112 -3.023853 5 C px 113 -2.982608 5 C py
43 -2.959680 2 C s 111 2.097088 5 C s
226 2.061542 9 S s 141 1.541759 6 C px
142 1.494216 6 C py 219 1.313965 9 S s
Vector 103 Occ=0.000000D+00 E= 7.499648D-01
MO Center= 2.5D+00, -5.6D-01, -3.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.678177 7 C s 140 5.589587 6 C s
111 -5.470890 5 C s 199 -5.167170 8 C px
45 5.039856 2 C py 170 -4.349459 7 C px
138 4.320643 6 C py 83 4.219749 4 C px
41 -4.049189 2 C py 195 3.987396 8 C px
Vector 104 Occ=0.000000D+00 E= 7.604527D-01
MO Center= 2.7D+00, -3.8D-01, -3.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.275008 8 C s 107 -5.749566 5 C s
78 4.178697 4 C s 82 -4.135721 4 C s
142 2.972005 6 C py 112 -2.939096 5 C px
44 -2.472097 2 C px 113 -2.296532 5 C py
219 2.294144 9 S s 136 2.047952 6 C s
Vector 105 Occ=0.000000D+00 E= 7.631776D-01
MO Center= 2.0D+00, -1.0D+00, -2.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 11.182098 4 C s 199 10.319373 8 C px
107 -8.954880 5 C s 165 -8.835874 7 C s
45 -8.611215 2 C py 44 -8.158511 2 C px
111 7.506559 5 C s 140 -7.193441 6 C s
194 5.529156 8 C s 82 5.452836 4 C s
Vector 106 Occ=0.000000D+00 E= 7.886716D-01
MO Center= 1.5D+00, -5.7D-01, -1.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 20.486563 6 C s 45 16.164268 2 C py
199 -16.084029 8 C px 39 -15.753986 2 C s
142 -14.947141 6 C py 78 14.327206 4 C s
82 -14.095337 4 C s 170 -12.567897 7 C px
171 -10.411553 7 C py 112 10.036474 5 C px
Vector 107 Occ=0.000000D+00 E= 7.951500D-01
MO Center= 1.2D+00, -1.0D+00, -4.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -4.154666 6 C s 39 3.825959 2 C s
142 3.590946 6 C py 198 3.192941 8 C s
199 2.890474 8 C px 112 -2.801451 5 C px
43 -2.705836 2 C s 78 -2.689375 4 C s
170 2.557930 7 C px 45 -2.515109 2 C py
Vector 108 Occ=0.000000D+00 E= 8.096053D-01
MO Center= 2.0D+00, -8.7D-01, -3.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 18.182264 5 C s 194 -17.412691 8 C s
165 13.058642 7 C s 226 -10.605559 9 S s
142 -9.594737 6 C py 113 9.453493 5 C py
169 -9.348287 7 C s 82 -9.168320 4 C s
140 8.990991 6 C s 136 -6.302686 6 C s
Vector 109 Occ=0.000000D+00 E= 8.176434D-01
MO Center= 2.3D+00, -4.9D-01, -3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.025545 2 C s 111 -27.378522 5 C s
136 -19.828606 6 C s 83 15.323025 4 C px
107 14.311640 5 C s 112 13.529683 5 C px
84 10.365435 4 C py 198 -9.335206 8 C s
45 9.018982 2 C py 165 8.874986 7 C s
Vector 110 Occ=0.000000D+00 E= 8.230340D-01
MO Center= -1.4D+01, -4.9D-01, 1.8D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 4.401899 10 H s 14 -2.036494 1 O s
252 -1.788934 10 H s 15 -1.275687 1 O px
254 -0.668828 10 H s 10 -0.454277 1 O s
258 -0.429998 10 H px 11 0.403769 1 O px
6 0.252087 1 O s 7 0.251228 1 O px
Vector 111 Occ=0.000000D+00 E= 8.244442D-01
MO Center= 1.8D+00, -9.0D-01, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 20.206973 5 C s 45 -11.951163 2 C py
198 -11.377537 8 C s 43 -10.631716 2 C s
83 -10.495454 4 C px 169 -9.512279 7 C s
82 8.674279 4 C s 199 5.679904 8 C px
78 -5.361641 4 C s 200 5.181640 8 C py
Vector 112 Occ=0.000000D+00 E= 8.350521D-01
MO Center= 1.8D+00, -2.3D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 51.871345 7 C s 43 -20.663299 2 C s
198 -20.674364 8 C s 84 -17.359615 4 C py
111 -17.286732 5 C s 113 12.742770 5 C py
82 11.847781 4 C s 78 -11.769176 4 C s
199 -11.587212 8 C px 142 10.250170 6 C py
Vector 113 Occ=0.000000D+00 E= 8.423452D-01
MO Center= 2.5D+00, -1.4D+00, -2.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.425495 5 C s 169 -5.381100 7 C s
43 -4.997391 2 C s 142 -3.934076 6 C py
83 -3.908301 4 C px 45 -2.924608 2 C py
198 -2.700649 8 C s 170 -2.345110 7 C px
140 2.267304 6 C s 200 2.224574 8 C py
Vector 114 Occ=0.000000D+00 E= 8.501418D-01
MO Center= 2.0D+00, -5.6D-01, -2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.196147 8 C s 43 -5.500286 2 C s
112 -5.295059 5 C px 82 -5.026172 4 C s
111 4.191389 5 C s 113 -4.116927 5 C py
226 3.733301 9 S s 39 3.483118 2 C s
140 -3.393629 6 C s 142 3.163887 6 C py
Vector 115 Occ=0.000000D+00 E= 8.580486D-01
MO Center= 2.3D+00, -2.4D-01, -3.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.363027 8 C s 43 -4.750893 2 C s
82 -4.000311 4 C s 112 -3.808780 5 C px
111 3.617924 5 C s 114 2.958710 5 C pz
165 2.532068 7 C s 219 2.423648 9 S s
194 -2.410449 8 C s 44 -2.238186 2 C px
Vector 116 Occ=0.000000D+00 E= 8.642407D-01
MO Center= 2.2D+00, -6.5D-01, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 41.267336 8 C s 43 -31.080110 2 C s
112 -26.774210 5 C px 82 -21.499337 4 C s
111 19.714450 5 C s 141 15.894548 6 C px
226 15.649071 9 S s 142 15.150912 6 C py
44 -14.944027 2 C px 113 -14.773744 5 C py
Vector 117 Occ=0.000000D+00 E= 8.787950D-01
MO Center= 2.6D+00, 4.7D-02, -2.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 11.223512 5 C py 226 -11.267444 9 S s
39 -9.797011 2 C s 111 8.453985 5 C s
136 7.414418 6 C s 199 7.260709 8 C px
82 6.072645 4 C s 112 5.356555 5 C px
219 -5.361628 9 S s 45 -5.277404 2 C py
Vector 118 Occ=0.000000D+00 E= 8.832361D-01
MO Center= 1.9D+00, -6.8D-01, -2.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.308473 2 C s 39 -10.798213 2 C s
111 -10.800847 5 C s 198 -10.196168 8 C s
200 -8.380690 8 C py 82 8.298821 4 C s
165 7.727901 7 C s 44 7.596243 2 C px
169 -7.290022 7 C s 112 5.953308 5 C px
Vector 119 Occ=0.000000D+00 E= 8.895625D-01
MO Center= 2.0D+00, -3.0D-01, -2.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.456917 9 S s 113 -4.548783 5 C py
198 -4.492985 8 C s 165 4.312899 7 C s
169 -4.169556 7 C s 200 -3.573595 8 C py
136 -2.699625 6 C s 142 -2.709103 6 C py
78 -2.190708 4 C s 284 -2.132628 13 H s
Vector 120 Occ=0.000000D+00 E= 9.016235D-01
MO Center= 2.4D+00, 1.1D-01, -2.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.365594 8 C s 111 -13.507138 5 C s
169 12.275869 7 C s 226 -9.409832 9 S s
142 8.746534 6 C py 194 -8.094798 8 C s
82 -7.813047 4 C s 45 7.660683 2 C py
83 5.650735 4 C px 84 5.666383 4 C py
Vector 121 Occ=0.000000D+00 E= 9.187093D-01
MO Center= 2.5D+00, 2.6D-01, -2.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 14.009854 5 C s 194 -11.729722 8 C s
111 -8.953671 5 C s 199 -7.727081 8 C px
136 -7.533979 6 C s 39 7.476171 2 C s
45 6.886263 2 C py 78 -6.399700 4 C s
44 5.655384 2 C px 82 -5.420218 4 C s
Vector 122 Occ=0.000000D+00 E= 9.432571D-01
MO Center= 2.3D+00, -8.7D-01, -2.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.707001 5 C s 107 -3.713869 5 C s
226 -2.878879 9 S s 78 2.309802 4 C s
199 2.304426 8 C px 136 2.271968 6 C s
113 2.169632 5 C py 45 -2.093091 2 C py
39 -2.051632 2 C s 84 -1.737637 4 C py
Vector 123 Occ=0.000000D+00 E= 9.639123D-01
MO Center= 2.7D+00, 3.8D-01, 4.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 12.557081 6 C s 199 -9.387179 8 C px
142 -8.988101 6 C py 45 8.461899 2 C py
170 -7.080497 7 C px 112 6.901257 5 C px
82 -6.399672 4 C s 108 -6.231718 5 C px
138 6.069186 6 C py 43 5.805392 2 C s
Vector 124 Occ=0.000000D+00 E= 9.769206D-01
MO Center= 2.2D+00, 1.7D-01, -2.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 11.676530 4 C s 39 -9.804335 2 C s
107 -5.249965 5 C s 80 -4.411966 4 C py
44 -4.049180 2 C px 108 3.912418 5 C px
169 3.722349 7 C s 84 -3.495421 4 C py
165 -3.403588 7 C s 140 -2.792826 6 C s
Vector 125 Occ=0.000000D+00 E= 9.836191D-01
MO Center= 2.5D+00, -1.6D-01, -3.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 17.394531 7 C s 198 14.452699 8 C s
136 -12.145726 6 C s 194 -11.209761 8 C s
113 -7.685208 5 C py 39 7.324107 2 C s
107 7.196013 5 C s 82 -6.952185 4 C s
112 -6.961205 5 C px 226 6.172125 9 S s
Vector 126 Occ=0.000000D+00 E= 9.862652D-01
MO Center= 1.9D+00, -7.0D-01, -2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 4.142851 6 C s 136 3.311763 6 C s
108 -3.055666 5 C px 199 -2.938912 8 C px
142 -2.799761 6 C py 45 2.651494 2 C py
138 2.598537 6 C py 195 2.542375 8 C px
165 -2.429998 7 C s 109 2.383096 5 C py
Vector 127 Occ=0.000000D+00 E= 1.006661D+00
MO Center= 2.5D+00, -2.7D-01, -1.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.125732 6 C s 140 -11.812882 6 C s
165 -9.432098 7 C s 199 9.169696 8 C px
142 8.027393 6 C py 170 7.964916 7 C px
198 6.640002 8 C s 45 -5.957456 2 C py
171 5.478587 7 C py 167 -5.403592 7 C py
Vector 128 Occ=0.000000D+00 E= 1.016102D+00
MO Center= 2.2D+00, -1.5D-01, -1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 11.159905 4 C s 165 8.968718 7 C s
45 -8.661334 2 C py 140 -8.172915 6 C s
199 7.595710 8 C px 195 -7.441701 8 C px
78 -6.256263 4 C s 41 5.783822 2 C py
166 -5.565486 7 C px 170 5.562733 7 C px
Vector 129 Occ=0.000000D+00 E= 1.018727D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.208175 10 H pz 13 -0.447350 1 O pz
258 0.201513 10 H px 259 0.199039 10 H py
17 -0.163170 1 O pz 9 -0.104580 1 O pz
11 -0.074673 1 O px 12 -0.073698 1 O py
257 -0.065166 10 H pz 5 -0.057151 1 O pz
Vector 130 Occ=0.000000D+00 E= 1.018727D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 1.224317 10 H py 12 -0.453336 1 O py
260 -0.202341 10 H pz 16 -0.165351 1 O py
8 -0.105976 1 O py 13 0.074918 1 O pz
256 -0.066037 10 H py 4 -0.057914 1 O py
19 0.033843 1 O dxy 17 0.027327 1 O pz
Vector 131 Occ=0.000000D+00 E= 1.071388D+00
MO Center= 2.4D+00, -4.2D-01, -3.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.944862 6 C s 169 -6.847202 7 C s
165 -6.110727 7 C s 111 5.027975 5 C s
107 -4.756958 5 C s 142 -4.589356 6 C py
140 4.326602 6 C s 219 3.707656 9 S s
137 -3.386359 6 C px 194 3.256269 8 C s
Vector 132 Occ=0.000000D+00 E= 1.087362D+00
MO Center= 2.3D+00, -1.4D-01, -1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 11.262771 5 C s 78 -6.194134 4 C s
111 5.670730 5 C s 136 -5.078611 6 C s
137 3.841339 6 C px 169 -3.221745 7 C s
194 -2.921560 8 C s 113 2.893691 5 C py
79 -2.842764 4 C px 165 2.508554 7 C s
Vector 133 Occ=0.000000D+00 E= 1.098517D+00
MO Center= 2.3D+00, -1.8D-01, -1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 11.895492 5 C s 136 -9.210144 6 C s
198 5.337565 8 C s 109 -5.090050 5 C py
137 4.283925 6 C px 78 -3.640922 4 C s
80 3.181968 4 C py 196 2.670361 8 C py
165 2.634674 7 C s 111 2.587264 5 C s
Vector 134 Occ=0.000000D+00 E= 1.139648D+00
MO Center= 2.9D+00, 9.3D-01, -7.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 12.827273 4 C s 108 11.688266 5 C px
138 -7.309189 6 C py 165 -6.805058 7 C s
79 5.577143 4 C px 194 5.171685 8 C s
109 -4.402943 5 C py 136 -4.236454 6 C s
39 -4.150616 2 C s 107 -4.005677 5 C s
Vector 135 Occ=0.000000D+00 E= 1.187946D+00
MO Center= 1.9D+00, -5.4D-01, -4.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -9.659604 8 C s 39 9.011356 2 C s
78 -8.500939 4 C s 107 6.524483 5 C s
165 6.355682 7 C s 40 6.054332 2 C px
196 -3.736632 8 C py 136 -3.679649 6 C s
43 3.544262 2 C s 80 3.027999 4 C py
Vector 136 Occ=0.000000D+00 E= 1.196593D+00
MO Center= -1.6D+01, -4.4D-01, 2.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.526791 1 O px 252 -3.472078 10 H s
10 2.712940 1 O s 258 1.839439 10 H px
15 -1.210611 1 O px 14 -0.757820 1 O s
13 -0.570922 1 O pz 253 0.491708 10 H s
24 0.422712 1 O dxx 7 -0.357999 1 O px
Vector 137 Occ=0.000000D+00 E= 1.199114D+00
MO Center= 1.6D+00, -8.3D-01, -4.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 24.445194 2 C s 78 -23.112727 4 C s
194 -23.038880 8 C s 107 20.590499 5 C s
165 19.117653 7 C s 40 14.262941 2 C px
136 -13.818503 6 C s 80 9.131024 4 C py
196 -8.174287 8 C py 79 -6.902717 4 C px
Vector 138 Occ=0.000000D+00 E= 1.225512D+00
MO Center= 2.0D+00, -7.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 9.623311 9 S s 78 -8.167587 4 C s
43 -6.757123 2 C s 113 -6.691529 5 C py
169 -6.572184 7 C s 111 6.440748 5 C s
194 -6.377464 8 C s 136 -5.698049 6 C s
112 -5.375038 5 C px 83 -3.330347 4 C px
Vector 139 Occ=0.000000D+00 E= 1.231071D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.625841 1 O s 14 -3.619881 1 O s
6 -2.470830 1 O s 252 -1.521065 10 H s
27 -1.209500 1 O dyy 29 -1.208170 1 O dzz
24 -1.157035 1 O dxx 253 1.115317 10 H s
11 1.078018 1 O px 15 -0.859172 1 O px
Vector 140 Occ=0.000000D+00 E= 1.231341D+00
MO Center= 1.3D+00, -7.2D-01, -2.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.222155 2 C pz 81 -1.652788 4 C pz
197 -1.474681 8 C pz 136 -1.114635 6 C s
169 -1.009636 7 C s 226 0.765246 9 S s
210 0.759172 8 C dxz 96 0.743689 4 C dyz
123 -0.726141 5 C dxz 46 -0.709763 2 C pz
Vector 141 Occ=0.000000D+00 E= 1.248023D+00
MO Center= 1.5D+00, -5.5D-01, -2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.002994 6 C s 165 -6.896960 7 C s
109 6.657503 5 C py 39 -6.506899 2 C s
194 6.393468 8 C s 107 -6.039744 5 C s
80 -5.802558 4 C py 140 5.483244 6 C s
78 4.568141 4 C s 142 -4.565740 6 C py
Vector 142 Occ=0.000000D+00 E= 1.259159D+00
MO Center= 1.7D+00, -8.6D-01, -2.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 13.983385 4 C s 39 -9.463454 2 C s
107 -9.030036 5 C s 165 -9.042466 7 C s
136 6.973423 6 C s 194 6.793548 8 C s
140 -5.824787 6 C s 108 5.761132 5 C px
82 5.706431 4 C s 79 5.256224 4 C px
Vector 143 Occ=0.000000D+00 E= 1.276072D+00
MO Center= 2.2D+00, -7.1D-01, -2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 12.901358 4 C s 165 -10.372813 7 C s
39 -10.110811 2 C s 136 9.922047 6 C s
107 -9.422364 5 C s 194 7.267300 8 C s
109 5.099304 5 C py 108 5.009536 5 C px
137 -4.905258 6 C px 80 -4.645693 4 C py
Vector 144 Occ=0.000000D+00 E= 1.310666D+00
MO Center= 2.4D+00, 5.8D-02, -2.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 15.249038 4 C s 136 14.910983 6 C s
165 -13.026327 7 C s 39 -12.952528 2 C s
107 -11.806938 5 C s 137 -7.921061 6 C px
109 7.645403 5 C py 194 7.485234 8 C s
108 6.688331 5 C px 79 6.229418 4 C px
Vector 145 Occ=0.000000D+00 E= 1.348154D+00
MO Center= 1.4D+00, -1.2D+00, -2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.273937 2 C s 78 -7.995525 4 C s
80 6.446930 4 C py 107 5.480592 5 C s
196 -4.009062 8 C py 195 3.457600 8 C px
194 -3.123231 8 C s 109 -3.025258 5 C py
35 2.714454 2 C s 199 -2.576519 8 C px
Vector 146 Occ=0.000000D+00 E= 1.359045D+00
MO Center= -1.5D+01, -4.5D-01, 2.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.661439 1 O pz 9 -0.839419 1 O pz
17 -0.702954 1 O pz 11 0.275022 1 O px
5 -0.260891 1 O pz 12 0.197403 1 O py
260 -0.184859 10 H pz 7 -0.138869 1 O px
15 -0.116437 1 O px 8 -0.099736 1 O py
Vector 147 Occ=0.000000D+00 E= 1.359046D+00
MO Center= -1.5D+01, -4.5D-01, 2.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.683306 1 O py 8 -0.850453 1 O py
16 -0.712219 1 O py 4 -0.264321 1 O py
13 -0.202884 1 O pz 259 -0.187278 10 H py
9 0.102507 1 O pz 17 0.085838 1 O pz
25 -0.037132 1 O dxy 5 0.031859 1 O pz
Vector 148 Occ=0.000000D+00 E= 1.363986D+00
MO Center= 2.0D+00, -3.4D-01, -3.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 9.129503 4 C s 165 -8.723459 7 C s
138 -5.958322 6 C py 136 -5.117120 6 C s
198 4.921203 8 C s 74 -4.239521 4 C s
79 3.143814 4 C px 108 3.115512 5 C px
167 -3.130994 7 C py 97 -2.791396 4 C dzz
Vector 149 Occ=0.000000D+00 E= 1.381946D+00
MO Center= 2.5D+00, -6.1D-01, -2.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 11.281143 5 C s 140 -8.494914 6 C s
39 -7.967404 2 C s 199 6.441033 8 C px
138 -6.242865 6 C py 198 5.991990 8 C s
226 -5.945116 9 S s 43 5.686616 2 C s
142 5.714840 6 C py 170 5.443829 7 C px
Vector 150 Occ=0.000000D+00 E= 1.391754D+00
MO Center= 2.5D+00, -4.6D-01, -2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 11.369474 7 C s 194 -10.247398 8 C s
111 -7.442923 5 C s 107 6.683009 5 C s
43 5.987685 2 C s 195 -5.476101 8 C px
109 -4.329758 5 C py 138 3.450662 6 C py
226 3.295922 9 S s 190 3.117009 8 C s
Vector 151 Occ=0.000000D+00 E= 1.419921D+00
MO Center= 1.7D+00, -9.6D-01, -2.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 14.464796 7 C s 82 12.967352 4 C s
45 -10.832974 2 C py 41 10.162043 2 C py
78 -9.696689 4 C s 136 -9.630120 6 C s
198 -8.456238 8 C s 199 7.810385 8 C px
195 -7.212513 8 C px 80 6.696529 4 C py
Vector 152 Occ=0.000000D+00 E= 1.432675D+00
MO Center= 2.0D+00, -7.6D-01, -2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.098703 2 C dyz 96 1.483576 4 C dyz
212 1.364825 8 C dyz 123 -1.330380 5 C dxz
154 1.205877 6 C dyz 111 1.183172 5 C s
181 1.138519 7 C dxz 197 1.082747 8 C pz
169 -0.930295 7 C s 226 0.862647 9 S s
Vector 153 Occ=0.000000D+00 E= 1.470818D+00
MO Center= 2.2D+00, -3.7D-01, -1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -2.142416 7 C s 107 2.111401 5 C s
226 1.900684 9 S s 39 -1.666991 2 C s
136 -1.565298 6 C s 94 1.525737 4 C dxz
78 1.507555 4 C s 142 -1.451922 6 C py
183 1.409327 7 C dyz 194 -1.397221 8 C s
Vector 154 Occ=0.000000D+00 E= 1.474165D+00
MO Center= 1.3D+00, -3.7D-01, -1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.524029 2 C s 78 -7.828538 4 C s
43 -7.665033 2 C s 111 5.264328 5 C s
41 5.172437 2 C py 107 -5.040859 5 C s
80 4.611071 4 C py 45 -4.185098 2 C py
35 -3.977920 2 C s 82 3.737291 4 C s
Vector 155 Occ=0.000000D+00 E= 1.493707D+00
MO Center= 2.5D+00, 8.6D-01, 1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.089147 5 C s 43 -7.561133 2 C s
39 7.435481 2 C s 83 -4.839223 4 C px
78 -4.354074 4 C s 194 -3.895316 8 C s
45 -3.344898 2 C py 80 3.125134 4 C py
79 2.612760 4 C px 84 -2.513235 4 C py
Vector 156 Occ=0.000000D+00 E= 1.517179D+00
MO Center= 1.1D+00, -5.1D-01, -2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 9.696370 4 C s 107 -7.764015 5 C s
165 5.762353 7 C s 169 -3.918024 7 C s
74 -3.549625 4 C s 39 -3.469821 2 C s
111 3.165732 5 C s 92 -2.960220 4 C dxx
136 2.827830 6 C s 195 -2.739244 8 C px
Vector 157 Occ=0.000000D+00 E= 1.525300D+00
MO Center= 2.2D+00, -4.5D-01, -2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 4.910532 4 C s 111 4.386773 5 C s
107 -4.078962 5 C s 169 -2.819535 7 C s
165 2.336818 7 C s 79 2.216930 4 C px
43 -1.968374 2 C s 108 1.860382 5 C px
195 -1.676848 8 C px 84 -1.649222 4 C py
Vector 158 Occ=0.000000D+00 E= 1.530445D+00
MO Center= 1.9D+00, -2.3D-01, -2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.750061 5 C s 136 -6.135522 6 C s
169 -5.805188 7 C s 109 -5.315249 5 C py
78 -5.051936 4 C s 39 5.023183 2 C s
80 4.626546 4 C py 138 -4.300230 6 C py
41 4.179000 2 C py 45 -4.077107 2 C py
Vector 159 Occ=0.000000D+00 E= 1.547733D+00
MO Center= 2.1D+00, -1.1D+00, -2.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.272739 2 C s 107 -11.050572 5 C s
194 -9.725821 8 C s 43 -8.935426 2 C s
78 7.575450 4 C s 198 7.550456 8 C s
82 -6.797648 4 C s 111 6.751527 5 C s
196 -6.109124 8 C py 195 4.864741 8 C px
Vector 160 Occ=0.000000D+00 E= 1.553651D+00
MO Center= 1.7D+00, -5.3D-01, -2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 9.374341 4 C s 39 -8.446446 2 C s
136 -7.454686 6 C s 41 -7.255340 2 C py
43 6.973781 2 C s 107 6.893306 5 C s
45 6.563238 2 C py 83 6.280489 4 C px
82 -5.764342 4 C s 79 -5.715763 4 C px
Vector 161 Occ=0.000000D+00 E= 1.565500D+00
MO Center= 2.5D+00, -1.1D+00, -2.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -8.120517 7 C s 107 7.926502 5 C s
138 -7.142896 6 C py 169 5.815601 7 C s
78 5.476762 4 C s 108 4.873490 5 C px
111 -4.219624 5 C s 194 -3.261227 8 C s
109 -3.241365 5 C py 166 -3.163778 7 C px
Vector 162 Occ=0.000000D+00 E= 1.569044D+00
MO Center= 2.3D+00, -7.7D-01, -3.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 15.705877 5 C s 111 -9.039835 5 C s
78 -7.942036 4 C s 169 7.250729 7 C s
165 -6.810924 7 C s 198 -6.175019 8 C s
39 4.854118 2 C s 109 -4.716350 5 C py
138 -4.223445 6 C py 80 4.058080 4 C py
Vector 163 Occ=0.000000D+00 E= 1.582883D+00
MO Center= 2.5D+00, -1.2D+00, -3.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.467403 6 C s 226 -7.312737 9 S s
112 6.526384 5 C px 113 6.371916 5 C py
41 -6.208319 2 C py 108 -6.206383 5 C px
79 -6.080174 4 C px 45 5.493062 2 C py
199 -5.501102 8 C px 140 5.311032 6 C s
Vector 164 Occ=0.000000D+00 E= 1.588151D+00
MO Center= 2.3D+00, -1.2D+00, -2.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.875524 2 C s 194 -7.853649 8 C s
43 6.886917 2 C s 136 6.641949 6 C s
111 -6.248218 5 C s 78 -4.845689 4 C s
107 -4.685802 5 C s 170 4.645183 7 C px
166 -4.072149 7 C px 200 -4.084847 8 C py
Vector 165 Occ=0.000000D+00 E= 1.603308D+00
MO Center= 2.0D+00, -2.8D-01, -2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 11.396930 4 C s 165 9.547744 7 C s
107 -9.010901 5 C s 108 8.198506 5 C px
39 -8.142966 2 C s 79 7.393946 4 C px
198 6.533387 8 C s 82 -5.613606 4 C s
136 -5.557525 6 C s 138 -4.975074 6 C py
Vector 166 Occ=0.000000D+00 E= 1.619984D+00
MO Center= 1.7D+00, -8.9D-01, -2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 16.160093 8 C s 111 -10.318265 5 C s
198 -9.059504 8 C s 82 9.008056 4 C s
43 8.137136 2 C s 165 -6.711216 7 C s
107 5.958142 5 C s 136 -5.832521 6 C s
169 5.440696 7 C s 140 -5.410264 6 C s
Vector 167 Occ=0.000000D+00 E= 1.643602D+00
MO Center= -1.5D+01, -4.8D-01, 1.8D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.262741 1 O s 258 2.247021 10 H px
253 -2.161365 10 H s 252 -1.556650 10 H s
14 0.999150 1 O s 7 0.788995 1 O px
15 0.650603 1 O px 11 0.584860 1 O px
260 -0.363750 10 H pz 6 0.320491 1 O s
Vector 168 Occ=0.000000D+00 E= 1.673309D+00
MO Center= 2.2D+00, -1.0D+00, -3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 18.512284 5 C s 165 13.892849 7 C s
78 -13.195362 4 C s 39 12.407732 2 C s
136 -11.060703 6 C s 199 -5.575760 8 C px
111 -5.065762 5 C s 137 5.016543 6 C px
169 4.818123 7 C s 194 -4.743050 8 C s
Vector 169 Occ=0.000000D+00 E= 1.710879D+00
MO Center= 2.5D+00, -5.0D-02, -8.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.681120 6 C s 165 -15.678754 7 C s
194 11.531317 8 C s 107 -10.249150 5 C s
78 8.936367 4 C s 39 -8.375199 2 C s
198 -6.464861 8 C s 219 -6.441968 9 S s
43 -6.041011 2 C s 113 5.874718 5 C py
Vector 170 Occ=0.000000D+00 E= 1.716988D+00
MO Center= 2.2D+00, -6.6D-01, -5.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.276215 6 C s 165 -13.769779 7 C s
194 12.246294 8 C s 169 7.332804 7 C s
43 -6.764651 2 C s 78 6.520247 4 C s
107 -6.423491 5 C s 39 -5.943984 2 C s
84 -4.577861 4 C py 198 -4.562593 8 C s
Vector 171 Occ=0.000000D+00 E= 1.727072D+00
MO Center= 1.0D+00, -9.1D-01, -2.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.877531 2 C s 198 -20.822150 8 C s
39 -16.729265 2 C s 111 -16.286181 5 C s
112 15.451221 5 C px 194 12.252670 8 C s
44 10.025316 2 C px 82 9.320973 4 C s
78 8.912788 4 C s 140 8.946971 6 C s
Vector 172 Occ=0.000000D+00 E= 1.737088D+00
MO Center= 2.9D+00, 6.3D-01, -3.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 12.903045 5 C s 136 -12.900843 6 C s
194 -11.962780 8 C s 165 11.505140 7 C s
219 -9.981291 9 S s 78 -9.449952 4 C s
112 8.871685 5 C px 198 -8.773935 8 C s
142 -7.705737 6 C py 169 -7.508588 7 C s
Vector 173 Occ=0.000000D+00 E= 1.745622D+00
MO Center= 1.8D+00, -4.8D-01, -2.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 29.844948 7 C s 111 -14.450829 5 C s
78 -13.404181 4 C s 198 -12.569079 8 C s
82 8.765082 4 C s 84 -8.352033 4 C py
113 7.361370 5 C py 165 -6.969313 7 C s
142 6.605989 6 C py 43 -6.249294 2 C s
Vector 174 Occ=0.000000D+00 E= 1.797468D+00
MO Center= 2.1D+00, -8.8D-01, -2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -2.902564 6 C dyz 57 2.773713 2 C dyz
123 2.505936 5 C dxz 210 -2.463777 8 C dxz
94 2.324937 4 C dxz 181 -2.308947 7 C dxz
183 -1.541117 7 C dyz 212 1.528090 8 C dyz
125 -1.391226 5 C dyz 96 1.353560 4 C dyz
Vector 175 Occ=0.000000D+00 E= 1.865471D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.834623 1 O dyy 29 -0.811906 1 O dzz
28 -0.452004 1 O dyz 26 -0.276360 1 O dxz
Vector 176 Occ=0.000000D+00 E= 1.865471D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.646393 1 O dyz 25 0.279946 1 O dxy
29 -0.227076 1 O dzz 27 0.224859 1 O dyy
Vector 177 Occ=0.000000D+00 E= 1.867261D+00
MO Center= 2.5D+00, -1.2D+00, -3.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 9.771263 6 C s 199 -9.005823 8 C px
198 -8.883873 8 C s 194 8.165227 8 C s
142 -7.888389 6 C py 45 7.009236 2 C py
111 -6.915510 5 C s 43 5.985172 2 C s
170 -5.744973 7 C px 83 5.162092 4 C px
Vector 178 Occ=0.000000D+00 E= 1.892094D+00
MO Center= 2.3D+00, -9.8D-01, -3.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.396793 6 C s 140 -5.525599 6 C s
167 -3.748786 7 C py 200 -3.615923 8 C py
82 3.566044 4 C s 138 -3.488614 6 C py
165 -3.441256 7 C s 170 3.389850 7 C px
39 -3.369863 2 C s 199 3.147575 8 C px
Vector 179 Occ=0.000000D+00 E= 1.914285D+00
MO Center= 2.7D+00, 4.2D-01, -3.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -4.673743 6 C s 39 4.349851 2 C s
272 3.578863 12 H s 82 -3.366364 4 C s
60 -2.613797 3 H s 45 2.555417 2 C py
150 -2.548950 6 C dxx 199 -2.317047 8 C px
84 2.297060 4 C py 140 2.283723 6 C s
Vector 180 Occ=0.000000D+00 E= 1.954811D+00
MO Center= 2.8D+00, 6.2D-01, -3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.776844 2 C s 82 6.459381 4 C s
198 -4.775110 8 C s 111 -4.185533 5 C s
200 -3.871644 8 C py 45 -3.495346 2 C py
60 -3.438701 3 H s 140 -3.211346 6 C s
170 2.920883 7 C px 53 2.901875 2 C dxx
Vector 181 Occ=0.000000D+00 E= 1.986643D+00
MO Center= 3.4D+00, 1.9D+00, -4.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 3.602790 9 S pz 226 2.916612 9 S s
136 -2.309813 6 C s 78 -2.205332 4 C s
107 2.177523 5 C s 292 -2.041927 14 H s
232 -1.871842 9 S pz 113 -1.725897 5 C py
250 1.601910 9 S dzz 238 -1.553869 9 S pz
Vector 182 Occ=0.000000D+00 E= 2.089797D+00
MO Center= 2.4D+00, 5.2D-01, -3.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 7.779815 4 C s 108 7.174608 5 C px
79 5.249775 4 C px 138 -4.273362 6 C py
39 -4.014137 2 C s 107 -3.587267 5 C s
93 3.506253 4 C dxy 122 2.989620 5 C dxy
111 -2.763475 5 C s 40 -2.641185 2 C px
Vector 183 Occ=0.000000D+00 E= 2.119452D+00
MO Center= 2.9D+00, 5.3D-01, -3.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.090251 8 C s 109 -4.077703 5 C py
136 -3.716448 6 C s 107 3.523544 5 C s
142 3.222478 6 C py 140 -2.999545 6 C s
226 -2.817740 9 S s 153 -2.763174 6 C dyy
138 -2.734610 6 C py 121 2.631939 5 C dxx
Vector 184 Occ=0.000000D+00 E= 2.151656D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.938184 1 O dxz 260 -0.837451 10 H pz
13 0.487729 1 O pz 24 0.322665 1 O dxx
29 -0.322195 1 O dzz 258 -0.135794 10 H px
11 0.079053 1 O px 257 0.063684 10 H pz
28 -0.062111 1 O dyz 9 -0.044219 1 O pz
Vector 185 Occ=0.000000D+00 E= 2.151657D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.013844 1 O dxy 259 -0.848021 10 H py
12 0.493881 1 O py 28 -0.325496 1 O dyz
256 0.064487 10 H py 27 -0.060253 1 O dyy
24 0.056143 1 O dxx 8 -0.044779 1 O py
26 -0.034496 1 O dxz 4 -0.025569 1 O py
Vector 186 Occ=0.000000D+00 E= 2.159952D+00
MO Center= 1.4D+00, -2.4D-01, -2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.941608 4 C dxy 122 6.198465 5 C dxy
78 6.136129 4 C s 54 5.104392 2 C dxy
41 -4.117978 2 C py 107 -4.079613 5 C s
262 3.994439 11 H s 198 -3.623922 8 C s
138 3.492119 6 C py 109 3.171264 5 C py
Vector 187 Occ=0.000000D+00 E= 2.184866D+00
MO Center= 1.6D+00, -2.7D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.108869 2 C s 43 4.905280 2 C s
78 -4.443275 4 C s 92 -4.351212 4 C dxx
56 3.997709 2 C dyy 262 3.485440 11 H s
111 -3.272515 5 C s 74 -3.030491 4 C s
196 -2.692088 8 C py 226 -2.664157 9 S s
Vector 188 Occ=0.000000D+00 E= 2.202573D+00
MO Center= 2.0D+00, -1.1D+00, -2.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.815438 7 C s 93 4.652735 4 C dxy
262 4.355921 11 H s 195 -3.950034 8 C px
136 -3.069985 6 C s 169 2.780104 7 C s
208 2.792998 8 C dxx 95 -2.754835 4 C dyy
122 2.696496 5 C dxy 39 -2.670283 2 C s
Vector 189 Occ=0.000000D+00 E= 2.243909D+00
MO Center= 2.3D+00, -1.2D+00, -3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 6.266411 8 C dxy 180 5.885165 7 C dxy
93 -5.334261 4 C dxy 153 -5.081542 6 C dyy
208 -5.002958 8 C dxx 56 4.949181 2 C dyy
122 -4.510811 5 C dxy 179 4.412706 7 C dxx
161 3.858047 7 C s 262 -3.542979 11 H s
Vector 190 Occ=0.000000D+00 E= 2.359173D+00
MO Center= 3.0D+00, 1.2D+00, -4.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.357751 4 C dyy 74 5.099406 4 C s
198 4.964690 8 C s 78 -4.896735 4 C s
262 -4.689101 11 H s 107 4.246005 5 C s
35 -3.880875 2 C s 124 -3.760172 5 C dyy
53 -3.649387 2 C dxx 39 3.500375 2 C s
Vector 191 Occ=0.000000D+00 E= 2.371139D+00
MO Center= 3.2D+00, 1.7D+00, -4.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.523546 8 C s 136 -3.172660 6 C s
95 3.147734 4 C dyy 74 3.110138 4 C s
107 2.902880 5 C s 262 -2.752539 11 H s
78 -2.614037 4 C s 35 -2.335787 2 C s
39 2.297949 2 C s 121 -2.292629 5 C dxx
Vector 192 Occ=0.000000D+00 E= 2.418641D+00
MO Center= 3.3D+00, 1.9D+00, -4.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.427037 5 C s 262 -2.568739 11 H s
53 -2.508000 2 C dxx 95 2.449555 4 C dyy
74 2.378608 4 C s 219 -2.205299 9 S s
60 2.158260 3 H s 35 -2.003345 2 C s
165 -1.759713 7 C s 93 -1.627441 4 C dxy
Vector 193 Occ=0.000000D+00 E= 2.498787D+00
MO Center= 2.4D+00, 1.5D-01, -3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 9.120310 2 C dxx 60 -8.369540 3 H s
35 5.906866 2 C s 282 5.835761 13 H s
211 -5.685596 8 C dyy 262 5.389139 11 H s
39 -4.976633 2 C s 95 -4.776566 4 C dyy
93 4.080136 4 C dxy 190 -3.989145 8 C s
Vector 194 Occ=0.000000D+00 E= 2.521419D+00
MO Center= 3.3D+00, 1.8D+00, -4.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 8.740628 4 C s 39 -5.569993 2 C s
108 4.927876 5 C px 140 -3.977211 6 C s
82 3.700856 4 C s 136 -3.289585 6 C s
142 3.177948 6 C py 53 3.071854 2 C dxx
111 -2.968403 5 C s 79 2.708802 4 C px
Vector 195 Occ=0.000000D+00 E= 2.529685D+00
MO Center= 3.0D+00, 1.1D+00, -3.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 5.017376 2 C dxx 60 -4.767913 3 H s
136 -4.696465 6 C s 39 -4.178972 2 C s
282 4.059528 13 H s 211 -3.554367 8 C dyy
107 3.425466 5 C s 150 3.369325 6 C dxx
209 -3.183792 8 C dxy 272 -2.816508 12 H s
Vector 196 Occ=0.000000D+00 E= 2.546998D+00
MO Center= -1.5D+01, -4.6D-01, 1.9D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.112247 10 H s 10 -5.457472 1 O s
11 -3.725392 1 O px 258 -2.692405 10 H px
253 -1.929836 10 H s 14 1.553226 1 O s
24 -1.498191 1 O dxx 15 1.036354 1 O px
251 -0.863260 10 H s 26 0.679566 1 O dxz
Vector 197 Occ=0.000000D+00 E= 2.682851D+00
MO Center= 3.1D+00, 1.3D+00, -3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.274288 5 C s 169 -4.039954 7 C s
43 -3.462883 2 C s 107 -3.352160 5 C s
109 -3.035031 5 C py 93 2.802640 4 C dxy
83 -2.666430 4 C px 262 2.383047 11 H s
234 -2.281828 9 S py 142 -2.162822 6 C py
Vector 198 Occ=0.000000D+00 E= 2.826305D+00
MO Center= 2.7D+00, 7.3D-01, 9.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.716118 5 C s 198 -3.379158 8 C s
219 -3.220422 9 S s 142 -2.568832 6 C py
113 2.545834 5 C py 292 2.366098 14 H s
84 -2.315801 4 C py 43 -2.263744 2 C s
169 -1.915679 7 C s 83 -1.805672 4 C px
Vector 199 Occ=0.000000D+00 E= 2.857803D+00
MO Center= 2.6D+00, 5.5D-01, 1.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.390867 5 C s 43 -3.594792 2 C s
198 -3.248749 8 C s 169 -3.041323 7 C s
142 -2.903090 6 C py 219 -2.853171 9 S s
292 2.744147 14 H s 83 -2.656460 4 C px
84 -2.637230 4 C py 45 -2.129639 2 C py
Vector 200 Occ=0.000000D+00 E= 2.932703D+00
MO Center= -1.5D+01, -4.7D-01, 1.9D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.081440 1 O s 27 -1.376044 1 O dyy
29 -1.339253 1 O dzz 251 -1.232228 10 H s
11 1.197894 1 O px 253 -1.044155 10 H s
258 0.646281 10 H px 6 -0.505300 1 O s
14 -0.505644 1 O s 26 -0.470618 1 O dxz
Vector 201 Occ=0.000000D+00 E= 2.995216D+00
MO Center= 2.0D+00, -9.0D-01, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.943407 5 C s 169 -0.996681 7 C s
135 0.929475 6 C pz 38 -0.911068 2 C pz
193 -0.866935 8 C pz 43 -0.852833 2 C s
142 -0.800363 6 C py 83 -0.758233 4 C px
107 -0.740962 5 C s 106 0.704584 5 C pz
Vector 202 Occ=0.000000D+00 E= 3.003632D+00
MO Center= 1.4D+00, -6.4D-01, -2.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.216988 4 C pz 193 -1.004554 8 C pz
73 -0.896331 4 C pz 189 0.754025 8 C pz
57 -0.692696 2 C dyz 38 0.506758 2 C pz
123 0.503259 5 C dxz 111 0.386344 5 C s
135 -0.376310 6 C pz 34 -0.373394 2 C pz
Vector 203 Occ=0.000000D+00 E= 3.027384D+00
MO Center= 2.2D+00, -4.2D-01, -2.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.385226 5 C s 43 -1.274609 2 C s
142 -1.157371 6 C py 169 -1.126780 7 C s
135 -1.022096 6 C pz 198 -1.021073 8 C s
107 -0.888265 5 C s 38 -0.881318 2 C pz
83 -0.861307 4 C px 84 -0.817985 4 C py
Vector 204 Occ=0.000000D+00 E= 3.038488D+00
MO Center= 6.6D-01, -9.8D-01, -1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.654751 3 H s 43 3.971948 2 C s
40 3.006827 2 C px 198 2.630824 8 C s
282 2.577792 13 H s 226 -2.443286 9 S s
109 1.893951 5 C py 53 -1.870856 2 C dxx
39 1.683982 2 C s 262 1.520409 11 H s
Vector 205 Occ=0.000000D+00 E= 3.052895D+00
MO Center= 2.5D+00, -9.5D-01, -3.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.751595 5 C s 198 -1.671158 8 C s
43 -1.546718 2 C s 169 -1.311266 7 C s
164 -1.257770 7 C pz 142 -1.226750 6 C py
83 -1.207012 4 C px 84 -1.157379 4 C py
45 -1.026500 2 C py 106 1.025428 5 C pz
Vector 206 Occ=0.000000D+00 E= 3.160162D+00
MO Center= 2.0D+00, -3.6D-01, -3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.754147 11 H s 78 4.326393 4 C s
80 -4.232048 4 C py 272 -3.612103 12 H s
39 -3.083248 2 C s 165 2.560255 7 C s
79 2.539475 4 C px 137 2.352519 6 C px
107 -2.236256 5 C s 132 2.239857 6 C s
Vector 207 Occ=0.000000D+00 E= 3.205018D+00
MO Center= 2.4D+00, -1.2D+00, -3.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.865049 6 C s 137 -3.659539 6 C px
198 -3.504386 8 C s 282 -3.519424 13 H s
272 3.366730 12 H s 82 3.309871 4 C s
194 -3.139568 8 C s 43 2.949009 2 C s
196 -2.921204 8 C py 107 -2.845321 5 C s
Vector 208 Occ=0.000000D+00 E= 3.215701D+00
MO Center= 2.1D+00, -6.5D-01, -3.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.436868 6 C s 107 -3.334119 5 C s
137 -3.256597 6 C px 272 3.247748 12 H s
140 3.126941 6 C s 282 -2.887671 13 H s
196 -2.347448 8 C py 194 -2.241041 8 C s
132 -2.124102 6 C s 142 -2.100917 6 C py
Vector 209 Occ=0.000000D+00 E= 3.256887D+00
MO Center= 1.8D+00, -6.9D-01, -2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.405099 5 C s 198 -1.219870 8 C s
113 1.077862 5 C py 142 -1.026083 6 C py
226 -0.904194 9 S s 136 0.893870 6 C s
49 -0.800271 2 C dxz 140 0.773702 6 C s
107 -0.706926 5 C s 112 0.694455 5 C px
Vector 210 Occ=0.000000D+00 E= 3.279326D+00
MO Center= 1.9D+00, -6.4D-01, -2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.859624 2 C dyz 117 0.769535 5 C dxz
88 -0.756719 4 C dxz 148 0.733240 6 C dyz
198 -0.622352 8 C s 204 0.613636 8 C dxz
175 -0.542379 7 C dxz 82 0.532009 4 C s
111 0.508754 5 C s 169 -0.471105 7 C s
Vector 211 Occ=0.000000D+00 E= 3.324155D+00
MO Center= 2.2D+00, -1.0D+00, -2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.359029 5 C s 164 0.999300 7 C pz
106 0.805732 5 C pz 113 0.789360 5 C py
55 0.746696 2 C dxz 198 -0.745462 8 C s
193 -0.741043 8 C pz 142 -0.733355 6 C py
160 -0.689125 7 C pz 77 -0.673607 4 C pz
Vector 212 Occ=0.000000D+00 E= 3.351353D+00
MO Center= 2.0D+00, -5.9D-01, -2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 8.904843 4 C s 39 -5.960324 2 C s
194 4.349873 8 C s 40 -3.984630 2 C px
107 -3.790491 5 C s 136 3.576705 6 C s
80 -3.417344 4 C py 226 -2.881182 9 S s
60 -2.513200 3 H s 113 2.283722 5 C py
Vector 213 Occ=0.000000D+00 E= 3.373588D+00
MO Center= -1.5D+01, -4.5D-01, 2.0D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.643536 1 O s 24 -2.354458 1 O dxx
14 -1.959240 1 O s 29 -1.910375 1 O dzz
27 -1.898833 1 O dyy 253 0.907239 10 H s
251 0.760918 10 H s 252 -0.571382 10 H s
6 -0.474259 1 O s 2 -0.356455 1 O s
Vector 214 Occ=0.000000D+00 E= 3.390426D+00
MO Center= 1.9D+00, -6.1D-01, -2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.278151 4 C s 39 -2.901617 2 C s
165 -2.020598 7 C s 198 1.869329 8 C s
80 -1.809538 4 C py 82 -1.621402 4 C s
111 -1.583767 5 C s 136 1.564244 6 C s
74 -1.460195 4 C s 226 -1.448085 9 S s
Vector 215 Occ=0.000000D+00 E= 3.445293D+00
MO Center= 2.1D+00, -9.1D-01, -2.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.602986 8 C s 198 -4.251185 8 C s
107 -4.181365 5 C s 82 3.657210 4 C s
39 -3.382230 2 C s 136 2.793158 6 C s
78 2.590428 4 C s 79 2.568665 4 C px
153 -2.512346 6 C dyy 190 -2.270187 8 C s
Vector 216 Occ=0.000000D+00 E= 3.463475D+00
MO Center= 2.1D+00, -7.4D-01, -2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.973360 2 C s 272 2.296894 12 H s
40 1.972369 2 C px 194 -1.955634 8 C s
282 -1.882013 13 H s 78 -1.871474 4 C s
80 1.800836 4 C py 107 -1.753201 5 C s
138 -1.745081 6 C py 137 -1.630125 6 C px
Vector 217 Occ=0.000000D+00 E= 3.487586D+00
MO Center= 1.9D+00, -5.4D-01, -2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.022853 2 C s 194 -3.571162 8 C s
136 -3.426670 6 C s 40 3.366355 2 C px
196 -2.798712 8 C py 80 2.763618 4 C py
108 2.605056 5 C px 35 -2.451536 2 C s
262 -2.319431 11 H s 111 -2.272268 5 C s
Vector 218 Occ=0.000000D+00 E= 3.502912D+00
MO Center= 2.0D+00, -3.1D-01, -2.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.487587 5 C s 39 3.052297 2 C s
43 -2.323866 2 C s 169 2.185837 7 C s
137 1.858079 6 C px 151 -1.771677 6 C dxy
180 -1.660851 7 C dxy 272 -1.663050 12 H s
103 -1.638206 5 C s 209 -1.603745 8 C dxy
Vector 219 Occ=0.000000D+00 E= 3.511804D+00
MO Center= 2.1D+00, -1.0D+00, -3.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.830751 6 C dxz 177 -0.809271 7 C dyz
49 0.772142 2 C dxz 210 0.763678 8 C dxz
55 -0.742143 2 C dxz 90 -0.635779 4 C dyz
152 -0.630876 6 C dxz 111 0.594950 5 C s
204 -0.593871 8 C dxz 175 0.566040 7 C dxz
Vector 220 Occ=0.000000D+00 E= 3.520559D+00
MO Center= 1.7D+00, -4.9D-01, -2.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -0.859442 5 C s 39 0.853625 2 C s
117 0.853051 5 C dxz 206 0.849895 8 C dyz
51 -0.835029 2 C dyz 96 -0.789882 4 C dyz
57 0.720947 2 C dyz 94 0.635479 4 C dxz
123 -0.611317 5 C dxz 90 0.585794 4 C dyz
Vector 221 Occ=0.000000D+00 E= 3.535705D+00
MO Center= 1.7D+00, -7.8D-01, -2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.893501 5 C s 165 -2.613656 7 C s
169 -2.488893 7 C s 282 2.180772 13 H s
35 2.099474 2 C s 109 -2.091043 5 C py
79 -2.014897 4 C px 195 1.682909 8 C px
80 1.630369 4 C py 43 1.569337 2 C s
Vector 222 Occ=0.000000D+00 E= 3.553061D+00
MO Center= 2.0D+00, -1.1D+00, -2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.520297 5 C s 194 -3.412022 8 C s
111 -3.122043 5 C s 43 2.529310 2 C s
165 -1.936368 7 C s 44 1.922173 2 C px
40 1.782676 2 C px 138 -1.688450 6 C py
112 1.664504 5 C px 84 1.561515 4 C py
Vector 223 Occ=0.000000D+00 E= 3.560268D+00
MO Center= 1.9D+00, -9.8D-01, -2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.497600 5 C s 194 -3.873875 8 C s
40 2.100068 2 C px 44 2.101078 2 C px
39 2.036813 2 C s 79 -1.980188 4 C px
112 1.706281 5 C px 78 -1.654274 4 C s
84 1.442895 4 C py 199 -1.374848 8 C px
Vector 224 Occ=0.000000D+00 E= 3.584495D+00
MO Center= 1.7D+00, -6.7D-01, -2.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.133223 2 C s 136 -5.535055 6 C s
111 4.804343 5 C s 78 -4.310400 4 C s
107 4.133018 5 C s 80 3.484042 4 C py
109 -2.836798 5 C py 169 -2.787923 7 C s
43 -2.694615 2 C s 262 -2.305903 11 H s
Vector 225 Occ=0.000000D+00 E= 3.593653D+00
MO Center= 2.1D+00, -5.5D-01, -2.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.719243 6 C s 111 -3.155630 5 C s
39 -2.898482 2 C s 78 2.186203 4 C s
43 2.131339 2 C s 109 1.970322 5 C py
80 -1.766810 4 C py 107 -1.654527 5 C s
169 1.574152 7 C s 137 -1.442233 6 C px
Vector 226 Occ=0.000000D+00 E= 3.650839D+00
MO Center= 2.1D+00, -2.2D-01, -2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 6.749767 4 C s 39 -3.853476 2 C s
74 -3.653823 4 C s 107 -2.705692 5 C s
194 2.703078 8 C s 60 -2.556994 3 H s
262 2.422098 11 H s 35 2.277312 2 C s
40 -2.247670 2 C px 136 -2.128122 6 C s
Vector 227 Occ=0.000000D+00 E= 3.687722D+00
MO Center= 1.9D+00, -7.8D-01, -2.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.569090 8 C s 39 -6.883499 2 C s
165 -6.240448 7 C s 78 5.895876 4 C s
40 -4.606684 2 C px 169 4.457939 7 C s
60 -3.414317 3 H s 80 -2.993213 4 C py
35 2.831580 2 C s 107 -2.756227 5 C s
Vector 228 Occ=0.000000D+00 E= 3.713585D+00
MO Center= 1.9D+00, -1.1D+00, -2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.892110 2 C s 78 -4.706615 4 C s
198 -4.291203 8 C s 111 -3.405874 5 C s
165 3.367704 7 C s 40 3.303577 2 C px
107 3.221222 5 C s 195 -2.689560 8 C px
112 2.640357 5 C px 82 2.481278 4 C s
Vector 229 Occ=0.000000D+00 E= 3.750219D+00
MO Center= 1.9D+00, -4.6D-01, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.964711 5 C dxz 117 -0.954592 5 C dxz
51 0.924917 2 C dyz 57 -0.854756 2 C dyz
81 0.780850 4 C pz 177 -0.749652 7 C dyz
96 -0.714472 4 C dyz 90 0.656836 4 C dyz
183 0.597625 7 C dyz 139 -0.502410 6 C pz
Vector 230 Occ=0.000000D+00 E= 3.769043D+00
MO Center= 1.9D+00, -1.1D+00, -2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.117330 2 C dxz 212 -1.021077 8 C dyz
206 0.899616 8 C dyz 49 -0.891432 2 C dxz
197 -0.806392 8 C pz 152 -0.779338 6 C dxz
125 0.760486 5 C dyz 119 -0.722423 5 C dyz
42 0.697626 2 C pz 146 0.670953 6 C dxz
Vector 231 Occ=0.000000D+00 E= 3.782667D+00
MO Center= 1.8D+00, -7.4D-01, -2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 1.087527 9 S s 262 -1.070255 11 H s
111 1.060074 5 C s 169 -1.000692 7 C s
96 0.978926 4 C dyz 175 -0.898312 7 C dxz
113 -0.877857 5 C py 43 -0.837458 2 C s
90 -0.816729 4 C dyz 181 0.727017 7 C dxz
Vector 232 Occ=0.000000D+00 E= 3.785548D+00
MO Center= 2.0D+00, -6.3D-01, -2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 4.764744 7 C s 136 -3.975041 6 C s
39 3.782375 2 C s 194 -3.765041 8 C s
107 3.545712 5 C s 169 -3.017339 7 C s
272 -2.597074 12 H s 132 2.535619 6 C s
262 -2.378722 11 H s 113 -2.347241 5 C py
Vector 233 Occ=0.000000D+00 E= 3.804881D+00
MO Center= 2.0D+00, -1.0D+00, -2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 9.983307 4 C s 39 -7.878204 2 C s
107 -6.547410 5 C s 165 -5.633274 7 C s
136 4.091103 6 C s 194 3.953657 8 C s
40 -3.706375 2 C px 161 3.533636 7 C s
80 -3.454986 4 C py 196 2.893441 8 C py
Vector 234 Occ=0.000000D+00 E= 3.816684D+00
MO Center= 2.4D+00, -9.1D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.049073 2 C s 148 1.044529 6 C dyz
154 -1.041053 6 C dyz 60 0.971921 3 H s
177 0.940533 7 C dyz 125 -0.924007 5 C dyz
107 0.868575 5 C s 119 0.842277 5 C dyz
35 -0.789591 2 C s 226 -0.782637 9 S s
Vector 235 Occ=0.000000D+00 E= 3.828977D+00
MO Center= 1.8D+00, -8.3D-01, -2.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.478555 5 C s 169 -4.792190 7 C s
78 -4.768340 4 C s 43 4.265118 2 C s
199 3.886174 8 C px 60 3.276776 3 H s
282 -3.138959 13 H s 35 -3.068226 2 C s
53 -2.814629 2 C dxx 211 2.737354 8 C dyy
Vector 236 Occ=0.000000D+00 E= 3.869059D+00
MO Center= 2.2D+00, -5.5D-01, -2.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.422608 2 C dxz 125 -1.319489 5 C dyz
152 1.289556 6 C dxz 96 1.143766 4 C dyz
78 1.097238 4 C s 219 1.036894 9 S s
183 1.004280 7 C dyz 94 -0.999092 4 C dxz
81 -0.962053 4 C pz 212 -0.946517 8 C dyz
Vector 237 Occ=0.000000D+00 E= 3.891499D+00
MO Center= 2.4D+00, -6.1D-01, -1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 16.528098 7 C s 194 -12.896719 8 C s
136 -10.626413 6 C s 78 -10.483434 4 C s
107 10.485131 5 C s 39 9.762918 2 C s
40 5.409236 2 C px 137 4.644617 6 C px
196 -4.205988 8 C py 167 3.994211 7 C py
Vector 238 Occ=0.000000D+00 E= 3.898551D+00
MO Center= 2.4D+00, -2.1D-01, -6.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.313198 7 C s 78 -5.178159 4 C s
107 4.440382 5 C s 43 3.844485 2 C s
82 3.513921 4 C s 136 -3.228298 6 C s
209 -3.211758 8 C dxy 169 -2.977635 7 C s
194 -2.963962 8 C s 39 2.908376 2 C s
Vector 239 Occ=0.000000D+00 E= 3.929093D+00
MO Center= 2.8D+00, 4.3D-01, 1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 6.562252 4 C s 165 -6.125740 7 C s
107 -5.577666 5 C s 136 3.687378 6 C s
39 -3.416014 2 C s 194 3.144205 8 C s
219 -2.996950 9 S s 43 2.889957 2 C s
112 2.873465 5 C px 108 2.596595 5 C px
Vector 240 Occ=0.000000D+00 E= 3.942771D+00
MO Center= 2.5D+00, -2.2D-01, -1.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.733682 6 C s 107 -5.094826 5 C s
165 -4.949068 7 C s 194 3.823593 8 C s
198 -3.214878 8 C s 219 -3.077068 9 S s
109 2.994010 5 C py 78 2.935383 4 C s
39 -2.858008 2 C s 43 2.709606 2 C s
Vector 241 Occ=0.000000D+00 E= 3.957264D+00
MO Center= 2.9D+00, 8.4D-01, 2.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.078963 6 C s 109 2.585295 5 C py
107 -2.457098 5 C s 138 2.285645 6 C py
194 2.280757 8 C s 219 -2.250818 9 S s
198 -1.990020 8 C s 165 -1.938954 7 C s
108 -1.909882 5 C px 82 1.686163 4 C s
Vector 242 Occ=0.000000D+00 E= 3.976814D+00
MO Center= 2.4D+00, -8.7D-02, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.599242 8 C s 219 3.434410 9 S s
136 2.854937 6 C s 43 2.620732 2 C s
111 -2.553345 5 C s 41 -2.429595 2 C py
108 -2.245409 5 C px 82 -2.157274 4 C s
218 2.114747 9 S s 170 1.957210 7 C px
Vector 243 Occ=0.000000D+00 E= 4.057601D+00
MO Center= 3.0D+00, 1.2D+00, 3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.521091 7 C s 109 -3.106199 5 C py
39 3.085433 2 C s 136 -2.864789 6 C s
78 -2.830858 4 C s 80 2.754257 4 C py
194 -2.691703 8 C s 140 -2.677852 6 C s
111 -2.610830 5 C s 107 2.586396 5 C s
Vector 244 Occ=0.000000D+00 E= 4.075753D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 1.209027 10 H pz 260 -0.645937 10 H pz
26 -0.308937 1 O dxz 255 0.200181 10 H px
5 -0.151685 1 O pz 256 0.149536 10 H py
9 0.147324 1 O pz 17 0.125603 1 O pz
258 -0.106949 10 H px 259 -0.079891 10 H py
Vector 245 Occ=0.000000D+00 E= 4.075753D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.224946 10 H py 259 -0.654442 10 H py
25 -0.321534 1 O dxy 4 -0.153682 1 O py
257 -0.153455 10 H pz 8 0.149264 1 O py
16 0.127258 1 O py 260 0.081985 10 H pz
19 0.061462 1 O dxy 28 0.050858 1 O dyz
Vector 246 Occ=0.000000D+00 E= 4.078769D+00
MO Center= 2.1D+00, -4.6D-01, -1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 5.112519 6 C s 45 4.669631 2 C py
199 -4.514156 8 C px 82 -4.152870 4 C s
138 3.506192 6 C py 54 -3.298741 2 C dxy
170 -3.156103 7 C px 142 -2.814681 6 C py
108 -2.718242 5 C px 83 2.663981 4 C px
Vector 247 Occ=0.000000D+00 E= 4.137331D+00
MO Center= 5.0D-01, -7.6D-01, -1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.439836 4 C dxy 165 1.213266 7 C s
107 1.010949 5 C s 136 -1.012606 6 C s
43 0.866262 2 C s 65 0.828253 3 H pz
122 0.804580 5 C dxy 262 0.789840 11 H s
55 -0.760413 2 C dxz 49 0.719874 2 C dxz
Vector 248 Occ=0.000000D+00 E= 4.146554D+00
MO Center= 1.5D+00, -7.1D-01, -2.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.221469 4 C dxy 165 4.662554 7 C s
53 3.758197 2 C dxx 60 -3.749672 3 H s
262 3.722319 11 H s 209 -3.703293 8 C dxy
56 -3.641408 2 C dyy 107 3.604500 5 C s
136 -3.496977 6 C s 43 3.091157 2 C s
Vector 249 Occ=0.000000D+00 E= 4.177977D+00
MO Center= 1.4D+00, -2.0D-01, -2.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.839181 11 H pz 96 0.778855 4 C dyz
270 -0.774518 11 H pz 90 -0.691065 4 C dyz
287 -0.591095 13 H pz 94 -0.499546 4 C dxz
290 0.487850 13 H pz 277 -0.469874 12 H pz
206 -0.452430 8 C dyz 88 0.429413 4 C dxz
Vector 250 Occ=0.000000D+00 E= 4.199693D+00
MO Center= 3.5D+00, -7.5D-01, -4.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 1.025304 12 H pz 280 -0.898221 12 H pz
152 0.824983 6 C dxz 146 -0.781354 6 C dxz
139 0.462726 6 C pz 212 0.428246 8 C dyz
198 -0.371217 8 C s 206 -0.369618 8 C dyz
287 -0.361718 13 H pz 290 0.342926 13 H pz
Vector 251 Occ=0.000000D+00 E= 4.204705D+00
MO Center= 4.6D-01, -1.4D+00, -1.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.770873 13 H pz 65 -0.745038 3 H pz
55 0.715752 2 C dxz 68 0.715457 3 H pz
290 -0.694708 13 H pz 42 -0.554338 2 C pz
49 -0.556119 2 C dxz 212 -0.528834 8 C dyz
197 0.521594 8 C pz 267 0.490997 11 H pz
Vector 252 Occ=0.000000D+00 E= 4.253178D+00
MO Center= 1.7D+00, -7.0D-01, -2.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -4.015922 6 C s 194 -3.853782 8 C s
39 3.674485 2 C s 211 3.208283 8 C dyy
53 -3.137671 2 C dxx 60 2.972556 3 H s
165 2.864203 7 C s 35 -2.714438 2 C s
169 -2.640079 7 C s 190 2.629846 8 C s
Vector 253 Occ=0.000000D+00 E= 4.271230D+00
MO Center= 1.6D+00, -4.3D-01, -2.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.588038 2 C s 136 -3.880246 6 C s
53 -3.804220 2 C dxx 60 3.782066 3 H s
107 3.080205 5 C s 35 -2.701332 2 C s
78 -2.349777 4 C s 194 -2.183216 8 C s
95 1.823796 4 C dyy 169 1.690495 7 C s
Vector 254 Occ=0.000000D+00 E= 4.278897D+00
MO Center= 1.8D+00, -9.9D-01, -2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 4.329834 4 C s 282 -3.717629 13 H s
194 -3.217703 8 C s 111 2.987497 5 C s
190 2.946298 8 C s 211 2.832029 8 C dyy
107 -2.434578 5 C s 198 2.316703 8 C s
138 -2.247642 6 C py 108 2.235612 5 C px
Vector 255 Occ=0.000000D+00 E= 4.315712D+00
MO Center= 2.2D+00, -4.0D-01, -2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 10.715172 4 C s 39 -7.883871 2 C s
107 -6.282721 5 C s 194 4.603838 8 C s
272 -4.231717 12 H s 74 -4.166681 4 C s
53 3.993143 2 C dxx 262 3.558035 11 H s
60 -3.530639 3 H s 165 -3.514265 7 C s
Vector 256 Occ=0.000000D+00 E= 4.359130D+00
MO Center= 3.1D+00, 1.4D+00, 4.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.012204 5 C s 165 5.006536 7 C s
219 -4.984532 9 S s 78 -4.736250 4 C s
218 -4.301837 9 S s 169 -4.153098 7 C s
39 4.068387 2 C s 194 -3.176562 8 C s
43 -2.917914 2 C s 74 2.868962 4 C s
Vector 257 Occ=0.000000D+00 E= 4.410449D+00
MO Center= 2.6D+00, -6.0D-02, -3.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 7.816953 5 C s 78 -4.805865 4 C s
136 -3.779374 6 C s 198 3.629323 8 C s
74 3.439579 4 C s 79 -3.231590 4 C px
132 3.030475 6 C s 95 2.916030 4 C dyy
124 -2.892296 5 C dyy 150 2.547642 6 C dxx
Vector 258 Occ=0.000000D+00 E= 4.424459D+00
MO Center= 1.8D+00, -9.8D-01, -2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.443280 8 C s 39 -4.288950 2 C s
112 -3.617666 5 C px 140 -3.308410 6 C s
142 3.263938 6 C py 107 -3.233206 5 C s
219 2.632693 9 S s 136 2.368279 6 C s
93 -2.330398 4 C dxy 113 -2.328570 5 C py
Vector 259 Occ=0.000000D+00 E= 4.461328D+00
MO Center= -1.5D+01, -4.8D-01, 1.9D+00, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 1.291924 10 H s 255 1.249264 10 H px
252 -0.928675 10 H s 24 0.813198 1 O dxx
11 0.617850 1 O px 14 -0.597391 1 O s
258 -0.575669 10 H px 3 0.501661 1 O px
15 -0.463536 1 O px 26 -0.308915 1 O dxz
Vector 260 Occ=0.000000D+00 E= 4.479462D+00
MO Center= 1.1D+00, 1.9D-02, -1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.517363 2 C py 80 4.206831 4 C py
39 4.028506 2 C s 108 3.855472 5 C px
79 3.815017 4 C px 195 -3.820980 8 C px
136 -3.693737 6 C s 140 -3.449399 6 C s
138 -3.326211 6 C py 262 -3.205975 11 H s
Vector 261 Occ=0.000000D+00 E= 4.513541D+00
MO Center= 1.7D+00, -9.0D-01, -2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.428538 8 C s 194 -6.722147 8 C s
82 -6.174475 4 C s 39 5.018141 2 C s
107 -4.312726 5 C s 169 -4.124771 7 C s
111 4.025957 5 C s 165 3.375758 7 C s
262 -3.122308 11 H s 41 -3.101721 2 C py
Vector 262 Occ=0.000000D+00 E= 4.528230D+00
MO Center= 2.0D+00, -1.3D+00, -2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.787992 7 C s 136 3.601306 6 C s
111 -3.352414 5 C s 41 -3.167154 2 C py
199 -3.153247 8 C px 196 -2.728552 8 C py
282 -2.678136 13 H s 138 2.621241 6 C py
198 -2.615745 8 C s 109 2.499565 5 C py
Vector 263 Occ=0.000000D+00 E= 4.584704D+00
MO Center= 2.5D+00, -6.1D-01, -3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.413295 4 C dxy 43 -5.418069 2 C s
262 4.711199 11 H s 53 4.228273 2 C dxx
60 -4.176637 3 H s 209 -4.168093 8 C dxy
39 4.092884 2 C s 112 -3.632706 5 C px
122 3.476993 5 C dxy 165 -3.307681 7 C s
Vector 264 Occ=0.000000D+00 E= 4.641110D+00
MO Center= 1.7D+00, -4.8D-01, -2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.514023 3 H s 53 -6.409569 2 C dxx
107 6.043480 5 C s 262 -4.654509 11 H s
35 -4.597628 2 C s 282 -4.429667 13 H s
74 4.244873 4 C s 43 4.118354 2 C s
122 3.920317 5 C dxy 95 3.820109 4 C dyy
Vector 265 Occ=0.000000D+00 E= 4.875833D+00
MO Center= 1.3D+00, -7.1D-01, -2.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 3.114648 12 H s 39 2.761280 2 C s
113 -2.731212 5 C py 136 -2.599953 6 C s
198 2.457121 8 C s 226 2.260294 9 S s
150 -2.189533 6 C dxx 169 -1.936408 7 C s
78 1.795322 4 C s 84 1.768942 4 C py
Vector 266 Occ=0.000000D+00 E= 4.970896D+00
MO Center= 1.9D+00, -1.1D+00, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.455087 8 C dxy 262 3.202748 11 H s
282 -2.974493 13 H s 93 2.619543 4 C dxy
165 2.311882 7 C s 194 2.167378 8 C s
107 -2.084920 5 C s 103 1.866096 5 C s
124 1.677323 5 C dyy 95 -1.609398 4 C dyy
Vector 267 Occ=0.000000D+00 E= 5.119438D+00
MO Center= 2.1D+00, -6.9D-01, -3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.040327 8 C s 112 -3.129267 5 C px
113 -2.984899 5 C py 226 2.980041 9 S s
82 -2.942279 4 C s 111 2.800001 5 C s
93 -2.596542 4 C dxy 43 -2.521211 2 C s
169 -2.445619 7 C s 122 -2.379388 5 C dxy
Vector 268 Occ=0.000000D+00 E= 5.262802D+00
MO Center= 1.3D+00, -7.8D-01, -2.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 1.542473 8 C px 111 1.508270 5 C s
198 1.434433 8 C s 76 -1.404639 4 C py
200 1.402017 8 C py 134 -1.340437 6 C py
37 -1.329015 2 C py 192 -1.302370 8 C py
169 -1.270563 7 C s 283 1.191774 13 H s
Vector 269 Occ=0.000000D+00 E= 5.265684D+00
MO Center= 3.1D+00, -7.8D-01, -3.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.725668 2 C s 198 -2.673021 8 C s
141 -2.415043 6 C px 112 1.839179 5 C px
133 1.730784 6 C px 111 -1.676296 5 C s
162 1.538480 7 C px 273 1.520342 12 H s
274 1.471264 12 H s 191 1.350304 8 C px
Vector 270 Occ=0.000000D+00 E= 5.338798D+00
MO Center= 6.3D-01, -8.1D-01, -1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.021935 2 C dxx 95 -2.962258 4 C dyy
60 -2.879363 3 H s 93 2.878585 4 C dxy
262 2.882555 11 H s 35 2.833779 2 C s
211 -2.136231 8 C dyy 44 -1.924760 2 C px
74 -1.916303 4 C s 169 1.831677 7 C s
Vector 271 Occ=0.000000D+00 E= 5.345729D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.487097 1 O pz 5 -1.248139 1 O pz
13 -0.851317 1 O pz 17 0.281708 1 O pz
7 0.242219 1 O px 3 -0.203298 1 O px
257 -0.192663 10 H pz 11 -0.138671 1 O px
260 0.134845 10 H pz 8 0.050067 1 O py
Vector 272 Occ=0.000000D+00 E= 5.345729D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.506038 1 O py 4 -1.264036 1 O py
12 -0.862162 1 O py 16 0.285297 1 O py
256 -0.195117 10 H py 259 0.136562 10 H py
9 -0.056547 1 O pz 5 0.047461 1 O pz
7 0.035869 1 O px 13 0.032371 1 O pz
Vector 273 Occ=0.000000D+00 E= 5.410726D+00
MO Center= 1.9D+00, -7.1D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.671698 2 C dxy 37 2.544968 2 C py
104 2.121485 5 C px 75 2.096234 4 C px
134 -1.965570 6 C py 191 -1.746633 8 C px
82 1.712688 4 C s 140 -1.711035 6 C s
151 1.712295 6 C dxy 45 -1.690421 2 C py
Vector 274 Occ=0.000000D+00 E= 6.214563D+00
MO Center= -1.5D+01, -4.6D-01, 1.9D+00, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -1.994918 10 H s 7 1.968902 1 O px
24 1.296199 1 O dxx 3 -1.212426 1 O px
255 0.899711 10 H px 10 0.785387 1 O s
258 0.756460 10 H px 11 0.565288 1 O px
251 -0.542872 10 H s 26 -0.434961 1 O dxz
Vector 275 Occ=0.000000D+00 E= 7.106842D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.208742 1 O dyz 21 -0.759795 1 O dyy
23 0.735356 1 O dzz 28 -0.555682 1 O dyz
27 0.349292 1 O dyy 29 -0.338057 1 O dzz
20 0.274203 1 O dxz 19 0.150231 1 O dxy
26 -0.126056 1 O dxz 25 -0.069064 1 O dxy
Vector 276 Occ=0.000000D+00 E= 7.106842D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.494980 1 O dyz 28 -0.687271 1 O dyz
21 0.608344 1 O dyy 23 -0.600390 1 O dzz
19 0.278366 1 O dxy 27 -0.279667 1 O dyy
29 0.276011 1 O dzz 20 -0.149679 1 O dxz
25 -0.127970 1 O dxy 26 0.068810 1 O dxz
Vector 277 Occ=0.000000D+00 E= 7.256807D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.842767 1 O dxz 26 -1.054369 1 O dxz
19 0.359829 1 O dxy 18 0.317661 1 O dxx
23 -0.306619 1 O dzz 260 0.261892 10 H pz
25 -0.205882 1 O dxy 24 -0.181756 1 O dxx
29 0.175437 1 O dzz 13 -0.157101 1 O pz
Vector 278 Occ=0.000000D+00 E= 7.256808D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.919867 1 O dxy 25 -1.098483 1 O dxy
20 -0.373287 1 O dxz 22 -0.299580 1 O dyz
259 0.265430 10 H py 26 0.213582 1 O dxz
28 0.171411 1 O dyz 12 -0.159223 1 O py
23 0.060508 1 O dzz 21 -0.057391 1 O dyy
Vector 279 Occ=0.000000D+00 E= 7.751081D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.533057 1 O s 252 -2.084285 10 H s
11 1.427559 1 O px 18 -1.155688 1 O dxx
258 1.047290 10 H px 24 0.750664 1 O dxx
27 -0.617305 1 O dyy 29 -0.582652 1 O dzz
21 0.567868 1 O dyy 20 0.558499 1 O dxz
Vector 280 Occ=0.000000D+00 E= 8.774334D+00
MO Center= 1.9D+00, -4.6D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.496667 4 C s 103 3.365130 5 C s
35 3.224705 2 C s 107 2.824227 5 C s
132 2.673438 6 C s 190 2.446398 8 C s
78 2.417878 4 C s 161 2.256200 7 C s
39 2.041189 2 C s 89 -1.588283 4 C dyy
Vector 281 Occ=0.000000D+00 E= 8.909578D+00
MO Center= 1.9D+00, -7.8D-01, -2.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.876376 5 C s 190 -3.731392 8 C s
107 3.701177 5 C s 35 -3.406425 2 C s
194 -3.309440 8 C s 132 2.623847 6 C s
39 -2.552098 2 C s 120 -1.833050 5 C dzz
115 -1.811524 5 C dxx 118 -1.793713 5 C dyy
Vector 282 Occ=0.000000D+00 E= 8.918937D+00
MO Center= 2.2D+00, -1.0D+00, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.648733 7 C s 74 -3.638147 4 C s
132 3.045659 6 C s 136 2.954180 6 C s
39 -2.416007 2 C s 165 2.244333 7 C s
35 -2.051086 2 C s 78 -1.956020 4 C s
194 1.951681 8 C s 173 -1.876475 7 C dxx
Vector 283 Occ=0.000000D+00 E= 9.131364D+00
MO Center= 1.9D+00, -6.1D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 8.247630 7 C s 78 -6.802284 4 C s
165 -4.311838 7 C s 39 4.026914 2 C s
107 3.449700 5 C s 161 -3.420656 7 C s
74 -3.308257 4 C s 111 -3.266489 5 C s
43 -3.231247 2 C s 82 2.963252 4 C s
Vector 284 Occ=0.000000D+00 E= 9.159799D+00
MO Center= 2.1D+00, -8.3D-01, -3.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.812899 2 C s 111 -6.778571 5 C s
198 -6.388655 8 C s 136 -5.475376 6 C s
194 5.085319 8 C s 107 4.936058 5 C s
39 -4.469869 2 C s 112 3.712402 5 C px
132 -3.042113 6 C s 140 2.987460 6 C s
Vector 285 Occ=0.000000D+00 E= 9.247853D+00
MO Center= 2.1D+00, -1.1D+00, -3.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.886720 7 C s 194 -6.348259 8 C s
136 -6.086801 6 C s 39 5.742497 2 C s
78 -5.329357 4 C s 107 5.210845 5 C s
198 3.378541 8 C s 161 2.949197 7 C s
169 -2.854844 7 C s 190 -2.421249 8 C s
Vector 286 Occ=0.000000D+00 E= 1.252345D+01
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 5.266707 9 S s 219 4.384793 9 S s
216 -3.193616 9 S s 198 2.741877 8 C s
239 -2.511989 9 S dxx 242 -2.510997 9 S dyy
244 -2.512463 9 S dzz 113 -2.378306 5 C py
112 -2.065771 5 C px 250 -2.031417 9 S dzz
Vector 287 Occ=0.000000D+00 E= 1.756480D+01
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.646002 4 C s 108 1.247602 5 C px
223 -1.241781 9 S px 82 -1.228044 4 C s
220 1.085818 9 S px 43 -1.016558 2 C s
198 0.979539 8 C s 230 0.893999 9 S px
79 0.861665 4 C px 45 0.807279 2 C py
Vector 288 Occ=0.000000D+00 E= 1.760917D+01
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.389698 9 S pz 222 -1.211261 9 S pz
232 -1.027133 9 S pz 235 0.944660 9 S pz
226 0.830477 9 S s 113 -0.500585 5 C py
136 -0.436802 6 C s 238 -0.418450 9 S pz
292 -0.410751 14 H s 250 0.330186 9 S dzz
Vector 289 Occ=0.000000D+00 E= 1.773411D+01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.114451 1 O s 10 4.343655 1 O s
21 -3.291308 1 O dyy 23 -3.290764 1 O dzz
18 -3.269861 1 O dxx 27 -2.370439 1 O dyy
29 -2.369594 1 O dzz 24 -2.337086 1 O dxx
2 -1.982960 1 O s 14 -1.085634 1 O s
Vector 290 Occ=0.000000D+00 E= 1.791594D+01
MO Center= 3.5D+00, 2.1D+00, -4.4D-01, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.737795 4 C s 136 2.726704 6 C s
107 -2.483469 5 C s 198 -2.305580 8 C s
109 2.072538 5 C py 165 -1.889893 7 C s
39 -1.601748 2 C s 137 -1.334419 6 C px
234 1.317513 9 S py 224 1.278673 9 S py
Vector 291 Occ=0.000000D+00 E= 3.454456D+01
MO Center= 2.1D+00, -9.1D-01, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 3.393182 7 C s 78 3.254676 4 C s
169 -2.886221 7 C s 165 2.833973 7 C s
35 2.734051 2 C s 74 2.405241 4 C s
132 2.402855 6 C s 136 2.289191 6 C s
157 -2.284881 7 C s 103 2.125142 5 C s
Vector 292 Occ=0.000000D+00 E= 3.572629D+01
MO Center= 1.9D+00, -1.3D+00, -2.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.508452 8 C s 39 3.735088 2 C s
35 3.532377 2 C s 136 -3.412464 6 C s
169 3.347425 7 C s 190 3.222743 8 C s
132 -3.038068 6 C s 165 -2.891366 7 C s
198 -2.660007 8 C s 161 -2.493724 7 C s
Vector 293 Occ=0.000000D+00 E= 3.586068D+01
MO Center= 2.2D+00, -1.3D+00, -3.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.845744 2 C s 43 -5.728446 2 C s
169 5.275606 7 C s 194 -4.405143 8 C s
161 -4.056825 7 C s 165 -3.986635 7 C s
136 3.902488 6 C s 112 -3.317605 5 C px
140 -3.268451 6 C s 142 3.139863 6 C py
Vector 294 Occ=0.000000D+00 E= 3.591172D+01
MO Center= 1.7D+00, -2.6D-01, -2.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.638181 7 C s 78 -6.708892 4 C s
74 -4.371515 4 C s 136 4.224990 6 C s
194 4.010164 8 C s 82 3.641665 4 C s
70 3.592490 4 C s 43 -3.215708 2 C s
142 3.173039 6 C py 198 -3.170457 8 C s
Vector 295 Occ=0.000000D+00 E= 3.624514D+01
MO Center= 1.8D+00, -7.3D-01, -2.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.084277 5 C s 198 7.770595 8 C s
39 5.999225 2 C s 194 -5.970603 8 C s
43 -5.772151 2 C s 107 -5.660842 5 C s
165 3.601303 7 C s 169 -3.542853 7 C s
82 -3.412296 4 C s 112 -3.326420 5 C px
Vector 296 Occ=0.000000D+00 E= 3.644425D+01
MO Center= 2.5D+00, -2.0D-01, -3.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 7.909014 5 C s 136 -7.168208 6 C s
78 -5.462757 4 C s 165 4.080151 7 C s
103 3.839605 5 C s 99 -3.032699 5 C s
194 -2.933992 8 C s 39 2.893514 2 C s
43 2.807549 2 C s 111 -2.730472 5 C s
Vector 297 Occ=0.000000D+00 E= 6.566860D+01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.404448 1 O s 2 -4.187798 1 O s
10 4.013932 1 O s 1 2.680614 1 O s
21 -2.193323 1 O dyy 23 -2.192988 1 O dzz
18 -2.180103 1 O dxx 27 -1.992132 1 O dyy
29 -1.991844 1 O dzz 24 -1.980766 1 O dxx
Vector 298 Occ=0.000000D+00 E= 1.947931D+02
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.950402 9 S s 216 -1.742336 9 S s
214 -1.553816 9 S s 218 1.200972 9 S s
219 1.024215 9 S s 217 0.837888 9 S s
198 0.656567 8 C s 239 -0.606888 9 S dxx
242 -0.606531 9 S dyy 244 -0.607499 9 S dzz
center of mass
--------------
x = 0.07671969 y = 0.01783893 z = -0.02642116
moments of inertia (a.u.)
------------------
1270.656070589220 -840.251698538317 2180.146946234360
-840.251698538317 17299.072413515223 92.923466925141
2180.146946234360 92.923466925141 17995.828124210762
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -2.000000 -34.000000 -34.000000 66.000000
1 1 0 0 23.956353 12.022690 12.022690 -0.089028
1 0 1 0 2.932199 1.486281 1.486281 -0.040362
1 0 0 1 -2.882938 -1.406498 -1.406498 -0.069943
2 2 0 0 -946.422063 -4941.926288 -4941.926288 8937.430513
2 1 1 0 -13.283411 -226.973145 -226.973145 440.662880
2 1 0 1 117.815123 626.926637 626.926637 -1136.038150
2 0 2 0 -68.524365 -295.601874 -295.601874 522.679384
2 0 1 1 3.461797 23.400007 23.400007 -43.338216
2 0 0 2 -64.184622 -107.805053 -107.805053 151.425483
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 68
Alpha electrons : 34
Beta electrons : 34
Charge : -2
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: 300
number of shells: 128
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 8.0 434
C 0.70 49 16.0 434
H 0.35 45 17.0 434
S 1.00 88 17.0 590
Grid pruning is: on
Number of quadrature shells: 701
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=C6H6O1S1 charge=-2 mult=1
charge = -2.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -29.029601 -0.860500 3.751851 -0.002888 0.000081 0.000496
2 C 1.199231 -1.589849 -0.356167 -0.000365 0.000672 0.000029
3 H -0.848590 -1.710236 -0.211100 0.000093 -0.000253 -0.000034
4 C 2.350143 0.774707 -0.458743 -0.000113 0.000279 0.000260
5 C 4.977046 0.855270 -0.642533 -0.000216 -0.000037 -0.000124
6 C 6.399841 -1.371288 -0.747279 -0.000120 -0.000056 0.000285
7 C 5.332528 -3.818408 -0.647927 0.000259 -0.000164 0.000052
8 C 2.671407 -3.784017 -0.447183 0.000297 -0.000078 -0.000088
9 S 6.532814 3.931153 -0.844061 0.000075 -0.000128 -0.000136
10 H -27.224509 -0.914462 3.459651 0.003671 -0.000109 -0.000602
11 H 1.255487 2.499737 -0.400340 0.000018 -0.000035 0.000070
12 H 8.438017 -1.147203 -0.915269 -0.000163 -0.000039 -0.000100
13 H 1.647147 -5.572352 -0.358431 -0.000272 0.000061 -0.000039
14 H 6.774017 4.391224 1.644705 -0.000276 -0.000193 -0.000071
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.06 | 69.00 |
----------------------------------------
| WALL | 0.07 | 79.01 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -705.70263198 -8.0D-06 0.00367 0.00075 0.00282 0.00644 2091.4
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O1S1 charge=-2 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 : 14
No. of electrons : 68
Alpha electrons : 34
Beta electrons : 34
Charge : -2
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: 300
number of shells: 128
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 8.0 434
C 0.70 49 16.0 434
H 0.35 45 17.0 434
S 1.00 88 17.0 590
Grid pruning is: on
Number of quadrature shells: 701
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.44044E-06
Largest S eigenvalue : 4.92717E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
1.44D-06 4.93D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O1S1 charge=-2 mult=1
Time after variat. SCF: 2092.2
Time prior to 1st pass: 2092.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251002
Stack Space remaining (MW): 62.26 62257284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -705.7026350994 -1.03D+03 1.48D-04 8.76D-05 2116.9
d= 0,ls=0.0,diis 2 -705.7026436602 -8.56D-06 1.66D-05 1.69D-05 2141.6
d= 0,ls=0.0,diis 3 -705.7026414873 2.17D-06 1.00D-05 4.10D-05 2166.3
d= 0,ls=0.0,diis 4 -705.7026452385 -3.75D-06 1.54D-06 1.97D-07 2191.0
d= 0,ls=0.0,diis 5 -705.7026452555 -1.70D-08 7.51D-07 1.90D-08 2215.7
Total DFT energy = -705.702645255466
One electron energy = -1626.092533787887
Coulomb energy = 664.772445766707
Exchange-Corr. energy = -69.444143455693
Nuclear repulsion energy = 325.061586221408
Numeric. integr. density = 68.000007086519
Total iterative time = 123.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-8.868029D+01
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.654154 9 S s 214 0.410929 9 S s
Vector 2 Occ=2.000000D+00 E=-1.873623D+01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552631 1 O s 2 0.463937 1 O s
Vector 3 Occ=2.000000D+00 E=-1.001701D+01
MO Center= 2.6D+00, 4.5D-01, -3.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.565218 5 C s 99 0.452735 5 C s
107 0.063409 5 C s 111 -0.038364 5 C s
103 0.033601 5 C s
Vector 4 Occ=2.000000D+00 E=-9.988515D+00
MO Center= 1.2D+00, 4.0D-01, -2.4D-01, r^2= 4.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.563039 4 C s 70 0.451153 4 C s
78 0.053679 4 C s 30 0.048402 2 C s
169 -0.043135 7 C s 31 0.038870 2 C s
74 0.035322 4 C s
Vector 5 Occ=2.000000D+00 E=-9.985148D+00
MO Center= 6.4D-01, -8.3D-01, -1.9D-01, r^2= 4.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.563013 2 C s 31 0.451162 2 C s
39 0.060242 2 C s 69 -0.048522 4 C s
43 -0.039301 2 C s 70 -0.038798 4 C s
35 0.034010 2 C s 198 0.025592 8 C s
Vector 6 Occ=2.000000D+00 E=-9.970018D+00
MO Center= 3.4D+00, -7.3D-01, -4.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565158 6 C s 128 0.452910 6 C s
136 0.063061 6 C s 43 -0.032271 2 C s
132 0.031962 6 C s 140 -0.026149 6 C s
Vector 7 Occ=2.000000D+00 E=-9.967108D+00
MO Center= 1.4D+00, -2.0D+00, -2.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565105 8 C s 186 0.452866 8 C s
194 0.064552 8 C s 198 -0.043359 8 C s
111 -0.034940 5 C s 190 0.032142 8 C s
Vector 8 Occ=2.000000D+00 E=-9.921191D+00
MO Center= 2.8D+00, -2.0D+00, -3.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.565173 7 C s 157 0.453304 7 C s
169 -0.057861 7 C s 165 0.043484 7 C s
161 0.037540 7 C s
Vector 9 Occ=2.000000D+00 E=-7.766348D+00
MO Center= 3.5D+00, 2.1D+00, -4.4D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.589716 9 S s 216 0.521152 9 S s
215 -0.320506 9 S s 214 -0.119587 9 S s
218 0.027951 9 S s
Vector 10 Occ=2.000000D+00 E=-5.729939D+00
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.513257 9 S pz 224 0.433605 9 S py
222 0.274167 9 S pz 221 0.231694 9 S py
223 0.220282 9 S px 220 0.117705 9 S px
232 0.044204 9 S pz 231 0.038091 9 S py
Vector 11 Occ=2.000000D+00 E=-5.726445D+00
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -0.486486 9 S pz 224 0.460026 9 S py
222 -0.259980 9 S pz 221 0.245919 9 S py
223 0.227399 9 S px 220 0.121565 9 S px
232 -0.041564 9 S pz 231 0.040139 9 S py
Vector 12 Occ=2.000000D+00 E=-5.720533D+00
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.632500 9 S px 220 0.338229 9 S px
224 -0.316749 9 S py 221 -0.169382 9 S py
230 0.053016 9 S px 231 -0.026566 9 S py
Vector 13 Occ=2.000000D+00 E=-6.600756D-01
MO Center= 2.1D+00, -7.9D-02, -2.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.275537 5 C s 74 0.241987 4 C s
35 0.193141 2 C s 132 0.183453 6 C s
218 0.181318 9 S s 190 0.155169 8 C s
107 0.105708 5 C s 99 -0.101187 5 C s
161 0.100331 7 C s 217 -0.100436 9 S s
Vector 14 Occ=2.000000D+00 E=-5.872790D-01
MO Center= 2.4D+00, 5.1D-01, -2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.429913 9 S s 217 -0.232869 9 S s
35 -0.225052 2 C s 219 0.195219 9 S s
190 -0.190536 8 C s 103 0.155234 5 C s
216 -0.143590 9 S s 161 -0.100707 7 C s
194 -0.093639 8 C s 31 0.082187 2 C s
Vector 15 Occ=2.000000D+00 E=-5.616214D-01
MO Center= -1.5D+01, -4.6D-01, 1.9D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.541129 1 O s 10 0.367075 1 O s
2 -0.182461 1 O s 251 0.119299 10 H s
1 -0.118598 1 O s 252 0.088082 10 H s
7 0.078955 1 O px 3 0.051107 1 O px
11 0.037173 1 O px
Vector 16 Occ=2.000000D+00 E=-5.332132D-01
MO Center= 2.3D+00, -6.0D-01, -3.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.304596 6 C s 74 -0.237195 4 C s
161 0.235833 7 C s 35 -0.176007 2 C s
136 0.119067 6 C s 128 -0.112655 6 C s
78 -0.100786 4 C s 218 -0.093327 9 S s
70 0.087621 4 C s 157 -0.085625 7 C s
Vector 17 Occ=2.000000D+00 E=-5.091955D-01
MO Center= 2.2D+00, 5.3D-02, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.359416 9 S s 190 0.261686 8 C s
217 -0.191147 9 S s 74 -0.188672 4 C s
103 -0.184541 5 C s 219 0.173903 9 S s
35 0.118982 2 C s 216 -0.117393 9 S s
132 -0.116329 6 C s 194 0.102315 8 C s
Vector 18 Occ=2.000000D+00 E=-3.976213D-01
MO Center= 1.9D+00, -6.8D-01, -2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.238841 2 C s 132 0.201453 6 C s
190 -0.154921 8 C s 161 -0.152232 7 C s
104 0.125833 5 C px 74 -0.122545 4 C s
39 0.119308 2 C s 60 0.117120 3 H s
75 -0.096154 4 C px 136 0.092511 6 C s
Vector 19 Occ=2.000000D+00 E=-3.767123D-01
MO Center= 2.2D+00, -4.1D-01, -2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.249539 5 C s 161 -0.240973 7 C s
190 0.157641 8 C s 134 0.147651 6 C py
74 -0.137417 4 C s 107 0.136720 5 C s
37 -0.127380 2 C py 218 -0.122748 9 S s
75 0.113253 4 C px 191 -0.105536 8 C px
Vector 20 Occ=2.000000D+00 E=-3.141942D-01
MO Center= 1.7D+00, -1.5D-01, -2.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.171118 11 H s 76 0.169020 4 C py
36 -0.122355 2 C px 72 0.122249 4 C py
282 0.117643 13 H s 261 0.114542 11 H s
192 -0.112731 8 C py 272 0.109374 12 H s
133 0.099574 6 C px 105 0.093543 5 C py
Vector 21 Occ=2.000000D+00 E=-2.590979D-01
MO Center= 2.7D+00, 5.5D-01, -1.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 0.235672 9 S pz 292 0.178816 14 H s
234 0.142196 9 S py 232 0.136446 9 S pz
161 -0.126737 7 C s 218 -0.115123 9 S s
291 0.115475 14 H s 78 0.111339 4 C s
136 0.111012 6 C s 219 -0.108771 9 S s
Vector 22 Occ=2.000000D+00 E=-2.444610D-01
MO Center= 2.0D+00, -6.2D-01, -2.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.172238 2 C py 134 0.169762 6 C py
75 -0.168353 4 C px 104 0.166103 5 C px
162 -0.125668 7 C px 33 0.122437 2 C py
100 0.117773 5 C px 130 0.118020 6 C py
191 0.118358 8 C px 71 -0.116920 4 C px
Vector 23 Occ=2.000000D+00 E=-2.358619D-01
MO Center= 2.0D+00, -3.4D-01, -2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.209242 2 C px 235 -0.161578 9 S pz
60 -0.157975 3 H s 133 0.152507 6 C px
32 0.146791 2 C px 59 -0.125580 3 H s
103 -0.124328 5 C s 40 0.118029 2 C px
272 0.118080 12 H s 218 0.109755 9 S s
Vector 24 Occ=2.000000D+00 E=-1.957028D-01
MO Center= 2.2D+00, 9.0D-02, -3.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 0.202101 9 S py 192 -0.167860 8 C py
235 -0.163610 9 S pz 219 0.148570 9 S s
218 0.130947 9 S s 282 0.129775 13 H s
104 -0.125506 5 C px 188 -0.117862 8 C py
231 0.108085 9 S py 105 -0.102604 5 C py
Vector 25 Occ=2.000000D+00 E=-1.901971D-01
MO Center= 2.1D+00, 9.2D-02, -3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.164011 4 C py 133 -0.156425 6 C px
37 -0.136855 2 C py 105 -0.133423 5 C py
234 0.131726 9 S py 262 0.121428 11 H s
272 -0.119718 12 H s 261 0.118401 11 H s
72 0.114427 4 C py 129 -0.110956 6 C px
Vector 26 Occ=2.000000D+00 E=-1.611896D-01
MO Center= 2.1D+00, -1.0D-01, -3.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.165843 4 C pz 38 0.161493 2 C pz
235 -0.153356 9 S pz 219 0.141130 9 S s
106 0.136434 5 C pz 193 0.130939 8 C pz
292 -0.122098 14 H s 81 0.116984 4 C pz
218 0.117463 9 S s 135 0.116667 6 C pz
Vector 27 Occ=2.000000D+00 E=-1.298414D-01
MO Center= 2.4D+00, -8.5D-01, -3.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.182599 8 C s 191 0.168882 8 C px
234 0.167850 9 S py 162 -0.157837 7 C px
140 -0.151776 6 C s 142 0.143200 6 C py
133 0.136591 6 C px 111 -0.119264 5 C s
134 0.118894 6 C py 187 0.117833 8 C px
Vector 28 Occ=2.000000D+00 E=-8.400548D-02
MO Center= 3.4D+00, 2.0D+00, -4.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.499678 9 S px 140 0.438170 6 C s
142 -0.386403 6 C py 236 0.345628 9 S px
82 -0.342348 4 C s 45 0.307591 2 C py
199 -0.293823 8 C px 169 -0.276873 7 C s
170 -0.258785 7 C px 230 0.250703 9 S px
Vector 29 Occ=2.000000D+00 E=-6.249590D-02
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.327739 1 O px 10 -0.269929 1 O s
252 0.249602 10 H s 3 0.232055 1 O px
253 0.221124 10 H s 11 0.217969 1 O px
14 -0.211872 1 O s 6 -0.204833 1 O s
251 0.167869 10 H s 2 0.066741 1 O s
Vector 30 Occ=2.000000D+00 E=-5.922559D-02
MO Center= 2.0D+00, -5.5D-01, -2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 -0.212054 5 C pz 38 0.208429 2 C pz
110 -0.192877 5 C pz 135 -0.185432 6 C pz
42 0.184190 2 C pz 193 0.178663 8 C pz
139 -0.148404 6 C pz 197 0.144762 8 C pz
102 -0.139532 5 C pz 34 0.137999 2 C pz
Vector 31 Occ=2.000000D+00 E=-4.241019D-02
MO Center= 2.1D+00, -9.2D-01, -2.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.217464 4 C pz 164 -0.205964 7 C pz
81 0.200978 4 C pz 168 -0.161631 7 C pz
193 -0.160304 8 C pz 135 -0.156947 6 C pz
197 -0.145923 8 C pz 73 0.144582 4 C pz
139 -0.144371 6 C pz 160 -0.136850 7 C pz
Vector 32 Occ=2.000000D+00 E= 3.336240D-02
MO Center= 2.9D+00, -2.1D+00, -3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.545440 9 S s 43 -0.485237 2 C s
82 -0.373866 4 C s 112 -0.285518 5 C px
165 -0.275349 7 C s 199 -0.255221 8 C px
163 0.251417 7 C py 113 -0.245960 5 C py
161 -0.233362 7 C s 167 0.226330 7 C py
Vector 33 Occ=2.000000D+00 E= 7.560106D-02
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.395841 1 O pz 13 0.339523 1 O pz
5 0.272592 1 O pz 17 0.241512 1 O pz
8 0.068360 1 O py 7 0.064366 1 O px
12 0.058634 1 O py 11 0.055198 1 O px
4 0.047075 1 O py 3 0.044325 1 O px
Vector 34 Occ=2.000000D+00 E= 7.560150D-02
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.400872 1 O py 12 0.343836 1 O py
4 0.276055 1 O py 16 0.244573 1 O py
9 -0.069343 1 O pz 13 -0.059478 1 O pz
5 -0.047753 1 O pz 17 -0.042309 1 O pz
259 0.037156 10 H py
Vector 35 Occ=0.000000D+00 E= 1.232870D-01
MO Center= 3.4D+00, 2.8D+00, 9.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 7.470856 9 S s 111 5.493363 5 C s
169 -4.345988 7 C s 43 -3.875850 2 C s
113 -3.302703 5 C py 83 -3.114024 4 C px
112 -3.087149 5 C px 294 -2.802403 14 H s
198 2.606808 8 C s 264 -1.963568 11 H s
Vector 36 Occ=0.000000D+00 E= 1.384523D-01
MO Center= -6.1D-01, -2.0D-01, -4.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.824295 8 C s 62 -4.345469 3 H s
44 -3.553399 2 C px 113 -2.750077 5 C py
43 2.588294 2 C s 112 -2.600725 5 C px
142 2.439522 6 C py 264 -2.240619 11 H s
170 2.207279 7 C px 84 1.956598 4 C py
Vector 37 Occ=0.000000D+00 E= 1.531682D-01
MO Center= 1.7D+00, -2.4D-02, -2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 12.862366 7 C s 264 6.104312 11 H s
43 -5.975965 2 C s 84 -5.668859 4 C py
142 4.317865 6 C py 111 -4.171432 5 C s
284 -3.814297 13 H s 141 3.772450 6 C px
274 -3.694690 12 H s 112 -3.233517 5 C px
Vector 38 Occ=0.000000D+00 E= 1.561566D-01
MO Center= 3.2D+00, 1.4D+00, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.235058 9 S s 43 -3.161208 2 C s
228 -2.770812 9 S py 112 -2.672192 5 C px
113 -2.554061 5 C py 284 -2.452495 13 H s
84 -2.434978 4 C py 169 2.064925 7 C s
274 -1.742294 12 H s 200 -1.708218 8 C py
Vector 39 Occ=0.000000D+00 E= 1.593516D-01
MO Center= 4.2D+00, -4.0D-01, -6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.940399 2 C s 111 -8.404041 5 C s
274 7.321392 12 H s 141 -7.075866 6 C px
198 -6.150351 8 C s 112 5.290329 5 C px
200 -4.401872 8 C py 284 -4.130300 13 H s
142 -3.809381 6 C py 199 -3.412143 8 C px
Vector 40 Occ=0.000000D+00 E= 1.726453D-01
MO Center= 3.2D-01, -9.5D-01, -1.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.744994 2 C s 62 8.247649 3 H s
44 8.146344 2 C px 112 7.906058 5 C px
198 -7.467905 8 C s 111 -7.237706 5 C s
284 -6.903806 13 H s 199 -6.646557 8 C px
140 6.136320 6 C s 142 -5.149562 6 C py
Vector 41 Occ=0.000000D+00 E= 1.802284D-01
MO Center= 2.0D+00, -3.9D-01, -1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
264 -2.455709 11 H s 62 2.345043 3 H s
44 2.060348 2 C px 111 -1.747268 5 C s
198 -1.664117 8 C s 294 1.605599 14 H s
84 1.578930 4 C py 140 1.515584 6 C s
284 -1.450185 13 H s 43 1.362085 2 C s
Vector 42 Occ=0.000000D+00 E= 1.851909D-01
MO Center= 2.5D+00, 1.0D+00, -8.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.027825 9 S s 264 -3.380063 11 H s
113 -3.362448 5 C py 274 -2.955014 12 H s
198 -2.763152 8 C s 62 2.578969 3 H s
82 2.343507 4 C s 43 -2.097979 2 C s
83 -2.073973 4 C px 141 1.979896 6 C px
Vector 43 Occ=0.000000D+00 E= 1.879757D-01
MO Center= 2.8D+00, 5.9D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.645792 9 S s 43 -2.428642 2 C s
112 -2.083187 5 C px 113 -2.086646 5 C py
294 -1.589466 14 H s 111 1.090447 5 C s
198 0.867898 8 C s 142 0.849339 6 C py
85 0.713590 4 C pz 141 0.632328 6 C px
Vector 44 Occ=0.000000D+00 E= 1.994385D-01
MO Center= -1.4D+01, -5.0D-01, 1.7D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 1.726397 10 H s 14 -1.143863 1 O s
10 0.535971 1 O s 15 -0.235039 1 O px
6 -0.181220 1 O s 258 0.076956 10 H px
27 -0.075208 1 O dyy 29 -0.074974 1 O dzz
24 -0.065440 1 O dxx 7 -0.061085 1 O px
Vector 45 Occ=0.000000D+00 E= 2.097768D-01
MO Center= 3.6D+00, 1.9D+00, -4.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 11.032551 4 C s 198 -7.248866 8 C s
45 -6.233223 2 C py 140 -5.858946 6 C s
43 5.532514 2 C s 200 -5.286014 8 C py
44 4.352692 2 C px 274 4.278701 12 H s
170 4.207019 7 C px 264 -4.082901 11 H s
Vector 46 Occ=0.000000D+00 E= 2.212778D-01
MO Center= 2.4D+00, 5.6D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 19.795822 9 S s 112 -11.972117 5 C px
113 -11.642508 5 C py 43 -8.802371 2 C s
142 8.512404 6 C py 140 -7.333419 6 C s
169 6.603570 7 C s 198 5.837937 8 C s
111 -5.724198 5 C s 141 4.737575 6 C px
Vector 47 Occ=0.000000D+00 E= 2.268144D-01
MO Center= 1.1D+00, -7.6D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 16.013222 7 C s 198 -13.892085 8 C s
111 -12.175365 5 C s 82 10.404318 4 C s
113 5.032040 5 C py 171 3.584158 7 C py
226 -3.423128 9 S s 84 -3.305205 4 C py
200 -3.240385 8 C py 142 2.836983 6 C py
Vector 48 Occ=0.000000D+00 E= 2.304431D-01
MO Center= 2.3D+00, -1.2D+00, -6.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 27.980224 7 C s 198 -25.542146 8 C s
111 -19.426945 5 C s 82 17.646886 4 C s
84 -8.739279 4 C py 113 7.579669 5 C py
171 6.521151 7 C py 200 -6.146045 8 C py
142 4.630863 6 C py 264 4.595830 11 H s
Vector 49 Occ=0.000000D+00 E= 2.402809D-01
MO Center= 3.5D+00, 2.2D+00, 4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 18.366276 9 S s 43 -10.983493 2 C s
111 9.967525 5 C s 169 -8.351059 7 C s
113 -7.955901 5 C py 112 -7.240785 5 C px
83 -5.798465 4 C px 294 -5.369257 14 H s
228 -3.640900 9 S py 82 -3.618186 4 C s
Vector 50 Occ=0.000000D+00 E= 2.468920D-01
MO Center= 2.7D+00, -9.8D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.325963 2 C s 226 -2.164177 9 S s
112 1.970654 5 C px 198 -1.682450 8 C s
85 -1.433988 4 C pz 113 1.430627 5 C py
82 1.275100 4 C s 140 1.160713 6 C s
44 0.848796 2 C px 228 0.819849 9 S py
Vector 51 Occ=0.000000D+00 E= 2.514568D-01
MO Center= 6.0D-01, -1.2D-01, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.528568 8 C s 43 7.621739 2 C s
84 4.808491 4 C py 264 -4.458098 11 H s
62 -4.347368 3 H s 199 4.272423 8 C px
44 -4.212441 2 C px 142 4.185035 6 C py
170 3.911459 7 C px 113 -3.829483 5 C py
Vector 52 Occ=0.000000D+00 E= 2.561051D-01
MO Center= 2.9D+00, 1.6D+00, -5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 23.395322 9 S s 113 -18.647162 5 C py
169 -16.863287 7 C s 198 14.172404 8 C s
82 -10.447635 4 C s 112 -8.540286 5 C px
84 8.352113 4 C py 228 -7.471867 9 S py
264 -6.817137 11 H s 227 -3.756296 9 S px
Vector 53 Occ=0.000000D+00 E= 2.617439D-01
MO Center= 6.4D-01, -7.0D-01, -9.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.071081 2 C s 111 -12.134921 5 C s
198 -11.461693 8 C s 140 10.988730 6 C s
44 10.640041 2 C px 112 9.687579 5 C px
62 9.031402 3 H s 142 -8.037418 6 C py
83 7.111941 4 C px 45 6.870113 2 C py
Vector 54 Occ=0.000000D+00 E= 2.679254D-01
MO Center= 2.1D+00, -2.8D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -6.840019 5 C s 43 6.229354 2 C s
198 -4.284511 8 C s 140 3.070456 6 C s
83 3.030045 4 C px 44 2.988726 2 C px
112 2.929683 5 C px 199 -2.427994 8 C px
45 2.282019 2 C py 142 -2.290341 6 C py
Vector 55 Occ=0.000000D+00 E= 2.736027D-01
MO Center= 1.2D+00, -1.8D+00, -2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -19.959356 5 C s 43 18.866869 2 C s
83 10.963631 4 C px 200 -9.510729 8 C py
284 -9.402702 13 H s 198 -9.320124 8 C s
199 -8.257945 8 C px 141 -6.914732 6 C px
112 6.464145 5 C px 264 5.648518 11 H s
Vector 56 Occ=0.000000D+00 E= 2.788702D-01
MO Center= 2.6D+00, 1.5D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.626291 2 C s 169 -23.767390 7 C s
198 -19.375808 8 C s 112 16.523067 5 C px
82 13.416779 4 C s 141 -13.094373 6 C px
84 11.462164 4 C py 142 -11.422004 6 C py
44 9.949845 2 C px 226 -9.779685 9 S s
Vector 57 Occ=0.000000D+00 E= 2.882838D-01
MO Center= 3.0D+00, -1.9D+00, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.052769 2 C s 111 -25.807040 5 C s
112 15.862912 5 C px 45 14.562495 2 C py
198 -13.495431 8 C s 83 12.668711 4 C px
141 -11.594178 6 C px 140 11.251448 6 C s
199 -10.371125 8 C px 142 -9.536847 6 C py
Vector 58 Occ=0.000000D+00 E= 2.917672D-01
MO Center= 1.7D+00, -1.2D+00, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.739118 5 C s 45 -3.425721 2 C py
169 -3.372132 7 C s 83 -3.344042 4 C px
46 3.275629 2 C pz 82 2.873914 4 C s
198 -2.870591 8 C s 85 -2.164379 4 C pz
43 -2.026491 2 C s 201 -1.801111 8 C pz
Vector 59 Occ=0.000000D+00 E= 2.988071D-01
MO Center= 2.0D+00, -1.9D+00, -5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.671240 8 C px 44 -5.006681 2 C px
140 -4.884496 6 C s 172 -4.822374 7 C pz
112 -4.490866 5 C px 201 4.346922 8 C pz
142 3.970467 6 C py 62 -3.679745 3 H s
284 3.477182 13 H s 198 3.363424 8 C s
Vector 60 Occ=0.000000D+00 E= 3.010310D-01
MO Center= 1.3D+00, -1.1D+00, -2.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.437945 2 C px 140 9.218327 6 C s
199 -8.690689 8 C px 62 7.920232 3 H s
112 7.010887 5 C px 284 -6.180165 13 H s
142 -5.967330 6 C py 264 -5.861031 11 H s
84 5.703919 4 C py 198 -5.279716 8 C s
Vector 61 Occ=0.000000D+00 E= 3.057739D-01
MO Center= 1.8D+00, -9.9D-01, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.308935 8 C px 44 -6.467625 2 C px
45 -6.045473 2 C py 169 -5.715806 7 C s
62 -5.613252 3 H s 284 5.429390 13 H s
111 4.903221 5 C s 141 -3.930798 6 C px
200 3.800133 8 C py 78 3.554162 4 C s
Vector 62 Occ=0.000000D+00 E= 3.096114D-01
MO Center= 2.7D+00, 3.2D-01, -6.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.129873 5 C s 114 -7.889036 5 C pz
43 -7.300062 2 C s 85 5.263653 4 C pz
143 5.010395 6 C pz 84 -4.260664 4 C py
198 -3.840740 8 C s 83 -3.383892 4 C px
226 2.907872 9 S s 142 -2.629203 6 C py
Vector 63 Occ=0.000000D+00 E= 3.224124D-01
MO Center= 1.8D+00, -7.0D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 33.506912 8 C s 82 -21.655045 4 C s
226 12.278916 9 S s 43 -11.605821 2 C s
140 -8.812758 6 C s 112 -6.772116 5 C px
170 6.068012 7 C px 83 -5.740617 4 C px
45 5.543416 2 C py 200 5.486191 8 C py
Vector 64 Occ=0.000000D+00 E= 3.306774D-01
MO Center= 2.0D+00, -1.6D+00, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 41.974435 8 C s 82 -25.507112 4 C s
111 -24.828489 5 C s 45 19.082488 2 C py
140 -14.878576 6 C s 170 13.781015 7 C px
83 13.033430 4 C px 142 12.337953 6 C py
169 10.059173 7 C s 171 9.920754 7 C py
Vector 65 Occ=0.000000D+00 E= 3.340454D-01
MO Center= 2.3D+00, -1.1D+00, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -28.988699 7 C s 43 26.667237 2 C s
199 17.092986 8 C px 83 7.191732 4 C px
142 -6.350993 6 C py 45 -5.660555 2 C py
198 5.629143 8 C s 226 -5.210601 9 S s
141 4.540660 6 C px 200 -4.436361 8 C py
Vector 66 Occ=0.000000D+00 E= 3.583009D-01
MO Center= 2.4D+00, -1.1D+00, -3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 74.787986 2 C s 169 -65.442490 7 C s
112 29.072897 5 C px 199 16.484875 8 C px
142 -15.666941 6 C py 84 14.237031 4 C py
83 11.993920 4 C px 200 -11.738738 8 C py
44 11.101447 2 C px 170 10.294261 7 C px
Vector 67 Occ=0.000000D+00 E= 3.689823D-01
MO Center= 2.3D+00, -7.3D-01, -2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 52.386278 5 C s 43 -35.584546 2 C s
198 29.593473 8 C s 169 -24.291954 7 C s
82 -20.595008 4 C s 83 -13.017105 4 C px
112 -10.943975 5 C px 200 9.457918 8 C py
84 -6.273866 4 C py 44 -6.166819 2 C px
Vector 68 Occ=0.000000D+00 E= 3.751139D-01
MO Center= 2.4D+00, 9.2D-02, -4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 72.278466 8 C s 82 -54.412011 4 C s
45 39.225317 2 C py 226 -26.730098 9 S s
83 21.997273 4 C px 84 22.071142 4 C py
200 20.180344 8 C py 169 18.424812 7 C s
199 -15.877552 8 C px 111 -15.360096 5 C s
Vector 69 Occ=0.000000D+00 E= 3.804893D-01
MO Center= 2.5D+00, -4.7D-01, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 70.933401 5 C s 169 -48.444741 7 C s
43 -41.837466 2 C s 83 -25.747656 4 C px
198 23.111317 8 C s 45 -20.875801 2 C py
112 -18.683117 5 C px 226 16.590118 9 S s
199 16.238298 8 C px 84 -13.633659 4 C py
Vector 70 Occ=0.000000D+00 E= 3.874284D-01
MO Center= 2.5D+00, -1.6D+00, -3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 78.130793 6 C s 82 -61.123447 4 C s
199 -59.619299 8 C px 45 55.096860 2 C py
142 -53.837946 6 C py 170 -50.053111 7 C px
171 -37.698810 7 C py 200 30.247832 8 C py
83 24.080166 4 C px 84 20.110927 4 C py
Vector 71 Occ=0.000000D+00 E= 3.958312D-01
MO Center= -1.6D+01, -4.2D-01, 2.2D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.407248 1 O px 10 0.952871 1 O s
253 -0.822899 10 H s 11 -0.678426 1 O px
14 -0.577682 1 O s 254 0.307018 10 H s
252 0.289127 10 H s 17 -0.221195 1 O pz
24 -0.219509 1 O dxx 258 -0.189021 10 H px
Vector 72 Occ=0.000000D+00 E= 4.002545D-01
MO Center= 2.5D+00, 3.1D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 50.870637 8 C s 226 41.010388 9 S s
113 -39.885859 5 C py 82 -33.068907 4 C s
112 -25.941730 5 C px 169 -24.820959 7 C s
84 14.636624 4 C py 142 10.562004 6 C py
170 10.490367 7 C px 43 -10.193402 2 C s
Vector 73 Occ=0.000000D+00 E= 4.085315D-01
MO Center= -1.4D+01, -4.9D-01, 1.8D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 4.305723 10 H s 14 -1.740874 1 O s
15 -1.171250 1 O px 254 -1.174306 10 H s
10 -1.117901 1 O s 11 -0.429407 1 O px
111 0.223184 5 C s 17 0.186017 1 O pz
7 -0.171906 1 O px 3 -0.132822 1 O px
Vector 74 Occ=0.000000D+00 E= 4.096781D-01
MO Center= 1.2D+00, -4.2D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 29.998945 5 C s 169 -18.207187 7 C s
45 -15.433090 2 C py 83 -13.532255 4 C px
199 12.688812 8 C px 82 9.697883 4 C s
198 7.121446 8 C s 44 -6.699677 2 C px
43 -5.623147 2 C s 112 -5.449169 5 C px
Vector 75 Occ=0.000000D+00 E= 4.147830D-01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.211601 1 O pz 13 -0.621898 1 O pz
16 0.265562 1 O py 15 0.197779 1 O px
5 -0.157378 1 O pz 9 -0.143723 1 O pz
12 -0.136306 1 O py 11 -0.100940 1 O px
4 -0.034494 1 O py 8 -0.031501 1 O py
Vector 76 Occ=0.000000D+00 E= 4.147849D-01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.227103 1 O py 12 -0.629756 1 O py
17 -0.267954 1 O pz 4 -0.159378 1 O py
8 -0.145540 1 O py 13 0.137564 1 O pz
5 0.034809 1 O pz 9 0.031791 1 O pz
Vector 77 Occ=0.000000D+00 E= 4.328441D-01
MO Center= 2.4D+00, 1.3D+00, -3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 22.967107 7 C s 43 -12.163645 2 C s
142 11.318715 6 C py 84 -11.236660 4 C py
140 -8.563969 6 C s 113 6.621671 5 C py
44 -6.427803 2 C px 264 6.391876 11 H s
112 -5.834746 5 C px 78 -5.593456 4 C s
Vector 78 Occ=0.000000D+00 E= 4.496096D-01
MO Center= 2.8D+00, -7.7D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.714595 2 C s 169 -15.557170 7 C s
141 -13.658566 6 C px 199 12.477287 8 C px
140 -9.097954 6 C s 274 8.938189 12 H s
111 -8.446670 5 C s 170 8.452826 7 C px
44 -8.364059 2 C px 62 -6.768693 3 H s
Vector 79 Occ=0.000000D+00 E= 4.536064D-01
MO Center= -1.5D+01, -4.7D-01, 1.9D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.002624 1 O s 253 -4.265198 10 H s
15 2.677463 1 O px 10 -2.466089 1 O s
254 -1.074598 10 H s 252 0.566096 10 H s
11 -0.459564 1 O px 17 -0.421181 1 O pz
27 0.278498 1 O dyy 29 0.276161 1 O dzz
Vector 80 Occ=0.000000D+00 E= 4.541556D-01
MO Center= 2.0D+00, -4.5D-01, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 33.950238 5 C s 169 -24.433582 7 C s
43 -17.561227 2 C s 83 -15.867317 4 C px
45 -15.076377 2 C py 199 14.046243 8 C px
200 10.099022 8 C py 112 -8.455853 5 C px
284 8.074173 13 H s 141 6.680715 6 C px
Vector 81 Occ=0.000000D+00 E= 4.600309D-01
MO Center= 2.7D+00, 1.2D+00, -6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 22.863917 7 C s 111 -13.560934 5 C s
226 -8.304908 9 S s 113 8.100348 5 C py
84 -7.916214 4 C py 83 7.369864 4 C px
142 7.088766 6 C py 200 -6.907904 8 C py
264 6.431132 11 H s 171 6.345748 7 C py
Vector 82 Occ=0.000000D+00 E= 4.694512D-01
MO Center= 1.5D+00, 1.5D-01, -2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.859524 2 C s 112 26.401426 5 C px
169 -23.064775 7 C s 140 22.424576 6 C s
142 -21.055613 6 C py 44 20.197813 2 C px
198 -19.803262 8 C s 84 18.049211 4 C py
111 -14.570334 5 C s 199 -14.412197 8 C px
Vector 83 Occ=0.000000D+00 E= 4.869060D-01
MO Center= 2.7D+00, 7.3D-01, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.103889 8 C s 111 -23.096027 5 C s
45 14.661802 2 C py 82 -14.582624 4 C s
142 14.331641 6 C py 169 14.154176 7 C s
84 10.706736 4 C py 83 10.487020 4 C px
43 9.528394 2 C s 170 7.673598 7 C px
Vector 84 Occ=0.000000D+00 E= 5.164418D-01
MO Center= 2.0D+00, -1.8D-01, -2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 9.975676 4 C s 43 9.688577 2 C s
141 -8.862541 6 C px 198 -6.995568 8 C s
45 -6.679213 2 C py 200 -6.611702 8 C py
169 -6.413945 7 C s 170 5.601449 7 C px
83 -5.300390 4 C px 112 5.047674 5 C px
Vector 85 Occ=0.000000D+00 E= 5.242116D-01
MO Center= 3.0D+00, 7.2D-01, -3.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.912713 8 C s 226 -12.366288 9 S s
142 11.932269 6 C py 140 -10.221569 6 C s
199 9.812679 8 C px 200 7.851489 8 C py
170 7.208911 7 C px 113 6.733254 5 C py
284 5.871836 13 H s 82 -5.317271 4 C s
Vector 86 Occ=0.000000D+00 E= 5.279324D-01
MO Center= 2.8D+00, 9.3D-01, -2.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.031924 8 C s 226 -10.649114 9 S s
199 8.815257 8 C px 111 6.341852 5 C s
142 6.292120 6 C py 140 -5.745212 6 C s
200 5.391137 8 C py 170 4.478218 7 C px
284 4.184768 13 H s 169 -4.107871 7 C s
Vector 87 Occ=0.000000D+00 E= 5.472278D-01
MO Center= 2.6D+00, 6.7D-01, -1.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 19.934366 5 C s 43 -10.878818 2 C s
198 9.954481 8 C s 199 8.733477 8 C px
226 -7.878740 9 S s 44 -7.367505 2 C px
45 -6.891930 2 C py 112 -6.117760 5 C px
141 5.824542 6 C px 84 -5.456704 4 C py
Vector 88 Occ=0.000000D+00 E= 5.612085D-01
MO Center= 2.5D+00, 1.7D-01, -2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 12.326900 5 C s 142 -12.045527 6 C py
198 -12.096393 8 C s 169 -10.765641 7 C s
112 8.362390 5 C px 83 -7.918706 4 C px
140 7.536831 6 C s 44 6.755403 2 C px
113 5.620166 5 C py 170 -4.788934 7 C px
Vector 89 Occ=0.000000D+00 E= 5.659551D-01
MO Center= 2.3D+00, 3.1D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 20.465729 4 C s 140 -16.954755 6 C s
45 -13.484343 2 C py 199 13.307880 8 C px
198 -10.313704 8 C s 170 10.257949 7 C px
200 -9.902267 8 C py 142 9.748750 6 C py
84 -9.644689 4 C py 43 8.943233 2 C s
Vector 90 Occ=0.000000D+00 E= 5.830174D-01
MO Center= 2.8D+00, 1.1D+00, -7.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 19.050524 5 C s 226 14.538030 9 S s
43 -13.836965 2 C s 169 -12.471141 7 C s
83 -9.463804 4 C px 112 -8.794463 5 C px
113 -8.299854 5 C py 45 -7.878996 2 C py
84 -5.604773 4 C py 78 -4.931405 4 C s
Vector 91 Occ=0.000000D+00 E= 6.006970D-01
MO Center= 2.3D+00, 6.8D-01, 9.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 7.918875 9 S s 198 7.178509 8 C s
113 -6.254667 5 C py 112 -5.366468 5 C px
78 -4.490581 4 C s 107 -4.333738 5 C s
142 4.113659 6 C py 39 -3.869459 2 C s
293 3.446016 14 H s 294 -3.292812 14 H s
Vector 92 Occ=0.000000D+00 E= 6.150887D-01
MO Center= 2.8D+00, -2.8D-01, -3.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.641700 6 C s 142 -8.650703 6 C py
140 7.318512 6 C s 169 -5.850527 7 C s
78 -5.256678 4 C s 170 -5.151000 7 C px
199 -5.095381 8 C px 111 4.071301 5 C s
171 -3.870565 7 C py 45 3.845652 2 C py
Vector 93 Occ=0.000000D+00 E= 6.312860D-01
MO Center= 2.0D+00, -1.2D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 13.875405 4 C s 198 -9.157152 8 C s
45 -8.541872 2 C py 199 6.703784 8 C px
200 -6.522374 8 C py 83 -6.315189 4 C px
43 6.121710 2 C s 169 -5.778892 7 C s
111 5.152221 5 C s 194 5.143519 8 C s
Vector 94 Occ=0.000000D+00 E= 6.398318D-01
MO Center= 1.9D+00, -1.7D-01, -2.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.843260 5 C s 43 -10.045923 2 C s
140 8.245328 6 C s 198 -7.665602 8 C s
142 -6.564078 6 C py 39 6.505323 2 C s
113 6.395345 5 C py 78 -5.074158 4 C s
226 -4.776977 9 S s 170 -4.692549 7 C px
Vector 95 Occ=0.000000D+00 E= 6.472361D-01
MO Center= 1.9D+00, -3.6D-01, -2.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 12.033206 4 C s 142 9.739242 6 C py
140 -8.934987 6 C s 169 8.229515 7 C s
111 -7.457211 5 C s 198 -6.993142 8 C s
78 -6.058355 4 C s 45 -5.846071 2 C py
170 5.410143 7 C px 199 5.389607 8 C px
Vector 96 Occ=0.000000D+00 E= 6.754876D-01
MO Center= 2.2D+00, -1.2D+00, -2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 9.137501 4 C s 165 7.006170 7 C s
45 -6.613434 2 C py 169 5.881931 7 C s
83 -5.826983 4 C px 142 5.699175 6 C py
39 5.373766 2 C s 200 -5.190343 8 C py
194 -5.026854 8 C s 112 -5.000004 5 C px
Vector 97 Occ=0.000000D+00 E= 6.870310D-01
MO Center= 1.2D+00, -6.0D-01, -2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -2.034224 6 C s 114 1.883307 5 C pz
169 1.881731 7 C s 142 1.870291 6 C py
82 1.397475 4 C s 45 -1.248488 2 C py
170 1.173552 7 C px 43 -1.154981 2 C s
83 -0.970837 4 C px 194 -0.919886 8 C s
Vector 98 Occ=0.000000D+00 E= 7.031866D-01
MO Center= 2.2D+00, -1.2D+00, -3.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 10.695048 7 C s 113 9.252795 5 C py
140 -9.211984 6 C s 226 -6.361499 9 S s
82 6.186389 4 C s 43 -5.968097 2 C s
39 5.911449 2 C s 142 5.602565 6 C py
171 5.129083 7 C py 194 -4.849695 8 C s
Vector 99 Occ=0.000000D+00 E= 7.209152D-01
MO Center= 1.7D+00, -3.2D-01, -2.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.614019 5 C s 169 -9.327709 7 C s
198 7.625316 8 C s 107 -5.534067 5 C s
43 -5.357729 2 C s 82 -4.772437 4 C s
78 3.342934 4 C s 83 -2.455240 4 C px
136 2.201485 6 C s 142 -2.067077 6 C py
Vector 100 Occ=0.000000D+00 E= 7.267018D-01
MO Center= 2.4D+00, -3.1D-01, -4.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 18.661221 5 C s 198 13.071919 8 C s
169 -12.827059 7 C s 226 -9.860485 9 S s
107 -9.074490 5 C s 82 -7.386337 4 C s
113 6.667864 5 C py 165 5.540040 7 C s
78 5.229696 4 C s 43 -4.290071 2 C s
Vector 101 Occ=0.000000D+00 E= 7.330232D-01
MO Center= 2.3D+00, -5.9D-01, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.619652 8 C s 82 -18.108592 4 C s
111 15.167984 5 C s 43 -14.788114 2 C s
112 -12.413656 5 C px 113 -10.923435 5 C py
169 -8.592472 7 C s 226 7.059334 9 S s
107 -6.722272 5 C s 44 -6.320915 2 C px
Vector 102 Occ=0.000000D+00 E= 7.397648D-01
MO Center= 2.2D+00, -1.1D+00, -2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.466605 8 C s 82 -3.362727 4 C s
112 -3.172563 5 C px 113 -3.132042 5 C py
43 -3.073677 2 C s 226 2.214903 9 S s
111 2.117340 5 C s 141 1.617212 6 C px
142 1.547867 6 C py 219 1.357814 9 S s
Vector 103 Occ=0.000000D+00 E= 7.499790D-01
MO Center= 2.5D+00, -5.6D-01, -3.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.672939 7 C s 140 5.585248 6 C s
111 -5.430118 5 C s 199 -5.171626 8 C px
45 5.058928 2 C py 138 4.321793 6 C py
170 -4.335484 7 C px 83 4.210022 4 C px
41 -4.057692 2 C py 195 3.994264 8 C px
Vector 104 Occ=0.000000D+00 E= 7.604436D-01
MO Center= 2.7D+00, -3.8D-01, -3.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.271079 8 C s 107 -5.804949 5 C s
78 4.219964 4 C s 82 -4.078474 4 C s
142 2.991932 6 C py 112 -2.939680 5 C px
44 -2.485923 2 C px 219 2.282370 9 S s
113 -2.249196 5 C py 136 2.080936 6 C s
Vector 105 Occ=0.000000D+00 E= 7.631805D-01
MO Center= 2.0D+00, -1.0D+00, -2.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 11.155297 4 C s 199 10.336102 8 C px
107 -8.919282 5 C s 165 -8.828388 7 C s
45 -8.596702 2 C py 44 -8.185225 2 C px
111 7.477845 5 C s 140 -7.207771 6 C s
194 5.556258 8 C s 82 5.424317 4 C s
Vector 106 Occ=0.000000D+00 E= 7.886681D-01
MO Center= 1.5D+00, -5.7D-01, -9.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 20.469722 6 C s 45 16.153607 2 C py
199 -16.081842 8 C px 39 -15.756274 2 C s
142 -14.940003 6 C py 78 14.338481 4 C s
82 -14.065115 4 C s 170 -12.567009 7 C px
171 -10.405386 7 C py 112 10.038920 5 C px
Vector 107 Occ=0.000000D+00 E= 7.951407D-01
MO Center= 1.2D+00, -1.0D+00, -4.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -4.215938 6 C s 39 3.847052 2 C s
142 3.638942 6 C py 198 3.193780 8 C s
199 2.938430 8 C px 112 -2.840022 5 C px
43 -2.727806 2 C s 78 -2.727458 4 C s
170 2.593542 7 C px 45 -2.561248 2 C py
Vector 108 Occ=0.000000D+00 E= 8.095958D-01
MO Center= 2.0D+00, -8.7D-01, -3.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 17.907924 5 C s 194 -17.338888 8 C s
165 13.102453 7 C s 226 -10.635313 9 S s
142 -9.598584 6 C py 113 9.442708 5 C py
169 -9.280472 7 C s 82 -9.132530 4 C s
140 9.031195 6 C s 136 -6.431520 6 C s
Vector 109 Occ=0.000000D+00 E= 8.177227D-01
MO Center= 2.3D+00, -4.9D-01, -3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.148656 2 C s 111 -27.724642 5 C s
136 -19.771915 6 C s 83 15.452297 4 C px
107 14.350236 5 C s 112 13.535845 5 C px
84 10.437417 4 C py 198 -9.225017 8 C s
45 9.142202 2 C py 165 8.798713 7 C s
Vector 110 Occ=0.000000D+00 E= 8.244487D-01
MO Center= 1.8D+00, -9.0D-01, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 20.044549 5 C s 45 -11.888806 2 C py
198 -11.531462 8 C s 43 -10.384935 2 C s
83 -10.392463 4 C px 169 -9.532161 7 C s
82 8.736575 4 C s 199 5.611614 8 C px
78 -5.376832 4 C s 200 5.149260 8 C py
Vector 111 Occ=0.000000D+00 E= 8.261509D-01
MO Center= -1.4D+01, -4.9D-01, 1.8D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 4.422180 10 H s 14 -2.065328 1 O s
252 -1.795716 10 H s 15 -1.285165 1 O px
254 -0.662018 10 H s 10 -0.446158 1 O s
258 -0.433979 10 H px 11 0.410859 1 O px
6 0.251661 1 O s 7 0.251964 1 O px
Vector 112 Occ=0.000000D+00 E= 8.350148D-01
MO Center= 1.8D+00, -2.4D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 51.852713 7 C s 43 -20.636271 2 C s
198 -20.632119 8 C s 84 -17.351230 4 C py
111 -17.332066 5 C s 113 12.715697 5 C py
82 11.834128 4 C s 78 -11.760235 4 C s
199 -11.560299 8 C px 142 10.281741 6 C py
Vector 113 Occ=0.000000D+00 E= 8.423529D-01
MO Center= 2.5D+00, -1.4D+00, -2.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.323391 5 C s 169 -5.213284 7 C s
43 -5.079635 2 C s 83 -3.831940 4 C px
142 -3.815459 6 C py 45 -2.849941 2 C py
198 -2.504369 8 C s 170 -2.305868 7 C px
200 2.237995 8 C py 194 -2.208053 8 C s
Vector 114 Occ=0.000000D+00 E= 8.501126D-01
MO Center= 2.0D+00, -5.6D-01, -2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.662434 8 C s 43 -5.563444 2 C s
112 -5.480245 5 C px 82 -5.303377 4 C s
111 4.316493 5 C s 113 -4.288835 5 C py
226 3.856259 9 S s 39 3.557634 2 C s
140 -3.503546 6 C s 44 -3.266977 2 C px
Vector 115 Occ=0.000000D+00 E= 8.580375D-01
MO Center= 2.3D+00, -2.4D-01, -3.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.509493 8 C s 43 -4.968014 2 C s
82 -4.107768 4 C s 112 -3.957538 5 C px
111 3.612187 5 C s 114 2.961454 5 C pz
165 2.547998 7 C s 194 -2.422031 8 C s
219 2.426735 9 S s 44 -2.326506 2 C px
Vector 116 Occ=0.000000D+00 E= 8.640968D-01
MO Center= 2.2D+00, -6.5D-01, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 41.104440 8 C s 43 -30.928541 2 C s
112 -26.706183 5 C px 82 -21.584195 4 C s
111 19.617128 5 C s 141 15.819486 6 C px
226 15.608049 9 S s 142 15.095665 6 C py
44 -14.855051 2 C px 113 -14.731173 5 C py
Vector 117 Occ=0.000000D+00 E= 8.788159D-01
MO Center= 2.6D+00, 3.7D-02, -2.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 11.124934 5 C py 226 -11.169338 9 S s
39 -9.786313 2 C s 111 8.582316 5 C s
136 7.451138 6 C s 199 7.331733 8 C px
82 5.964758 4 C s 219 -5.334516 9 S s
45 -5.301954 2 C py 112 5.179587 5 C px
Vector 118 Occ=0.000000D+00 E= 8.832245D-01
MO Center= 1.9D+00, -6.7D-01, -2.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.416215 2 C s 111 -10.894840 5 C s
39 -10.772577 2 C s 198 -10.266794 8 C s
200 -8.417854 8 C py 82 8.373637 4 C s
165 7.738473 7 C s 44 7.627552 2 C px
169 -7.330653 7 C s 112 6.021705 5 C px
Vector 119 Occ=0.000000D+00 E= 8.895669D-01
MO Center= 2.0D+00, -2.9D-01, -2.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.492123 9 S s 113 -4.558671 5 C py
198 -4.353262 8 C s 165 4.307615 7 C s
169 -4.125309 7 C s 200 -3.502020 8 C py
136 -2.639361 6 C s 142 -2.629872 6 C py
78 -2.256022 4 C s 284 -2.089622 13 H s
Vector 120 Occ=0.000000D+00 E= 9.015925D-01
MO Center= 2.4D+00, 1.1D-01, -2.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.265630 8 C s 111 -13.511088 5 C s
169 12.317367 7 C s 226 -9.469634 9 S s
142 8.728935 6 C py 194 -8.080130 8 C s
82 -7.779372 4 C s 45 7.646908 2 C py
83 5.641111 4 C px 84 5.637637 4 C py
Vector 121 Occ=0.000000D+00 E= 9.188450D-01
MO Center= 2.5D+00, 2.6D-01, -2.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 13.989263 5 C s 194 -11.749881 8 C s
111 -8.869773 5 C s 199 -7.658236 8 C px
39 7.494821 2 C s 136 -7.506766 6 C s
45 6.834197 2 C py 78 -6.375124 4 C s
44 5.610808 2 C px 82 -5.436939 4 C s
Vector 122 Occ=0.000000D+00 E= 9.433001D-01
MO Center= 2.2D+00, -8.7D-01, -2.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.763945 5 C s 107 -3.700481 5 C s
226 -2.893661 9 S s 199 2.322095 8 C px
78 2.268441 4 C s 136 2.229584 6 C s
113 2.182122 5 C py 45 -2.111662 2 C py
39 -2.027771 2 C s 84 -1.748484 4 C py
Vector 123 Occ=0.000000D+00 E= 9.639442D-01
MO Center= 2.7D+00, 3.8D-01, 4.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 12.584285 6 C s 199 -9.417966 8 C px
142 -9.020647 6 C py 45 8.509997 2 C py
170 -7.096159 7 C px 112 6.953186 5 C px
82 -6.411957 4 C s 108 -6.222688 5 C px
138 6.055658 6 C py 43 5.888231 2 C s
Vector 124 Occ=0.000000D+00 E= 9.769414D-01
MO Center= 2.2D+00, 1.7D-01, -2.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 11.725930 4 C s 39 -9.864546 2 C s
107 -5.302659 5 C s 80 -4.409046 4 C py
44 -4.076444 2 C px 108 3.930692 5 C px
169 3.781319 7 C s 84 -3.543618 4 C py
165 -3.537301 7 C s 140 -2.851194 6 C s
Vector 125 Occ=0.000000D+00 E= 9.836788D-01
MO Center= 2.5D+00, -1.5D-01, -2.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 17.471248 7 C s 198 14.493791 8 C s
136 -12.301447 6 C s 194 -11.263412 8 C s
113 -7.636554 5 C py 39 7.226034 2 C s
107 7.233943 5 C s 112 -7.078227 5 C px
82 -6.879244 4 C s 226 6.191325 9 S s
Vector 126 Occ=0.000000D+00 E= 9.861596D-01
MO Center= 1.9D+00, -7.1D-01, -2.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 3.940093 6 C s 108 -2.929715 5 C px
199 -2.883662 8 C px 45 2.728265 2 C py
136 2.719279 6 C s 138 2.645799 6 C py
82 -2.620025 4 C s 142 -2.505509 6 C py
195 2.373131 8 C px 109 2.312695 5 C py
Vector 127 Occ=0.000000D+00 E= 1.006698D+00
MO Center= 2.5D+00, -2.7D-01, -1.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.123773 6 C s 140 -11.829661 6 C s
165 -9.420590 7 C s 199 9.186691 8 C px
142 8.059738 6 C py 170 7.982029 7 C px
198 6.755470 8 C s 45 -5.952368 2 C py
171 5.475727 7 C py 167 -5.398517 7 C py
Vector 128 Occ=0.000000D+00 E= 1.016109D+00
MO Center= 2.2D+00, -1.6D-01, -1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 11.200585 4 C s 165 8.962053 7 C s
45 -8.668623 2 C py 140 -8.195139 6 C s
199 7.612999 8 C px 195 -7.449480 8 C px
78 -6.274911 4 C s 41 5.789780 2 C py
166 -5.574971 7 C px 170 5.575252 7 C px
Vector 129 Occ=0.000000D+00 E= 1.019912D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.213552 10 H pz 13 -0.455472 1 O pz
258 0.196808 10 H px 259 0.192238 10 H py
17 -0.161067 1 O pz 9 -0.104763 1 O pz
11 -0.073918 1 O px 12 -0.072150 1 O py
257 -0.065230 10 H pz 5 -0.057109 1 O pz
Vector 130 Occ=0.000000D+00 E= 1.019912D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 1.228889 10 H py 12 -0.461236 1 O py
260 -0.195458 10 H pz 16 -0.163104 1 O py
8 -0.106086 1 O py 13 0.073357 1 O pz
256 -0.066054 10 H py 4 -0.057830 1 O py
19 0.034179 1 O dxy 17 0.025942 1 O pz
Vector 131 Occ=0.000000D+00 E= 1.071370D+00
MO Center= 2.4D+00, -4.2D-01, -3.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.969862 6 C s 169 -6.824224 7 C s
165 -6.135942 7 C s 111 5.007228 5 C s
107 -4.814438 5 C s 142 -4.570574 6 C py
140 4.306093 6 C s 219 3.717258 9 S s
137 -3.405657 6 C px 194 3.281966 8 C s
Vector 132 Occ=0.000000D+00 E= 1.087147D+00
MO Center= 2.3D+00, -1.4D-01, -1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 11.459406 5 C s 78 -6.302314 4 C s
111 5.646416 5 C s 136 -5.199842 6 C s
137 3.903975 6 C px 169 -3.217935 7 C s
113 2.975594 5 C py 194 -2.953722 8 C s
79 -2.895880 4 C px 165 2.539797 7 C s
Vector 133 Occ=0.000000D+00 E= 1.098606D+00
MO Center= 2.3D+00, -1.8D-01, -1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 11.745109 5 C s 136 -9.146493 6 C s
198 5.380635 8 C s 109 -5.060701 5 C py
137 4.219325 6 C px 78 -3.562154 4 C s
80 3.173862 4 C py 165 2.623467 7 C s
196 2.623283 8 C py 111 2.509929 5 C s
Vector 134 Occ=0.000000D+00 E= 1.139709D+00
MO Center= 2.9D+00, 9.3D-01, -7.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 12.813413 4 C s 108 11.669466 5 C px
138 -7.293869 6 C py 165 -6.793265 7 C s
79 5.566479 4 C px 194 5.183063 8 C s
109 -4.396048 5 C py 136 -4.234493 6 C s
39 -4.169567 2 C s 107 -3.999143 5 C s
Vector 135 Occ=0.000000D+00 E= 1.187889D+00
MO Center= 1.9D+00, -5.5D-01, -4.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -9.855085 8 C s 39 9.225703 2 C s
78 -8.697470 4 C s 107 6.710636 5 C s
165 6.507694 7 C s 40 6.180982 2 C px
136 -3.809637 6 C s 196 -3.818186 8 C py
43 3.664490 2 C s 80 3.115289 4 C py
Vector 136 Occ=0.000000D+00 E= 1.194968D+00
MO Center= -1.6D+01, -4.4D-01, 2.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.570516 1 O px 252 -3.551614 10 H s
10 2.920797 1 O s 258 1.856102 10 H px
15 -1.236941 1 O px 14 -0.856614 1 O s
13 -0.562682 1 O pz 253 0.530460 10 H s
24 0.402263 1 O dxx 7 -0.354044 1 O px
Vector 137 Occ=0.000000D+00 E= 1.199085D+00
MO Center= 1.6D+00, -8.3D-01, -4.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 24.378078 2 C s 78 -22.986354 4 C s
194 -22.982114 8 C s 107 20.495000 5 C s
165 19.041455 7 C s 40 14.212296 2 C px
136 -13.757950 6 C s 80 9.085034 4 C py
196 -8.159043 8 C py 79 -6.877167 4 C px
Vector 138 Occ=0.000000D+00 E= 1.225513D+00
MO Center= 2.0D+00, -7.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 9.604821 9 S s 78 -8.226580 4 C s
43 -6.746600 2 C s 113 -6.679638 5 C py
169 -6.575969 7 C s 111 6.456556 5 C s
194 -6.400456 8 C s 136 -5.709109 6 C s
112 -5.361617 5 C px 83 -3.322296 4 C px
Vector 139 Occ=0.000000D+00 E= 1.231093D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.565009 1 O s 14 -3.612602 1 O s
6 -2.474355 1 O s 252 -1.444919 10 H s
27 -1.209673 1 O dyy 29 -1.208630 1 O dzz
24 -1.166242 1 O dxx 253 1.110594 10 H s
11 0.995096 1 O px 15 -0.832011 1 O px
Vector 140 Occ=0.000000D+00 E= 1.231317D+00
MO Center= 1.3D+00, -7.2D-01, -2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.221255 2 C pz 81 -1.647720 4 C pz
197 -1.476858 8 C pz 136 -1.073087 6 C s
169 -1.019197 7 C s 226 0.769737 9 S s
210 0.759830 8 C dxz 96 0.744667 4 C dyz
123 -0.722884 5 C dxz 46 -0.710241 2 C pz
Vector 141 Occ=0.000000D+00 E= 1.248111D+00
MO Center= 1.5D+00, -5.4D-01, -2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.031455 6 C s 165 -6.931709 7 C s
109 6.658478 5 C py 39 -6.532687 2 C s
194 6.423333 8 C s 107 -6.034136 5 C s
80 -5.807798 4 C py 140 5.456060 6 C s
78 4.618999 4 C s 142 -4.539357 6 C py
Vector 142 Occ=0.000000D+00 E= 1.259163D+00
MO Center= 1.7D+00, -8.6D-01, -2.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 13.970443 4 C s 39 -9.499734 2 C s
107 -9.011505 5 C s 165 -9.049747 7 C s
136 6.914665 6 C s 194 6.798729 8 C s
140 -5.862890 6 C s 108 5.774185 5 C px
82 5.720467 4 C s 79 5.269421 4 C px
Vector 143 Occ=0.000000D+00 E= 1.276111D+00
MO Center= 2.2D+00, -7.1D-01, -2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 12.832926 4 C s 165 -10.316997 7 C s
39 -10.075272 2 C s 136 9.888311 6 C s
107 -9.385313 5 C s 194 7.233833 8 C s
109 5.074810 5 C py 108 4.977923 5 C px
137 -4.881760 6 C px 80 -4.616551 4 C py
Vector 144 Occ=0.000000D+00 E= 1.310739D+00
MO Center= 2.4D+00, 6.1D-02, -2.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 15.245622 4 C s 136 14.920909 6 C s
165 -13.033393 7 C s 39 -12.936447 2 C s
107 -11.820563 5 C s 137 -7.933370 6 C px
109 7.647147 5 C py 194 7.501026 8 C s
108 6.698643 5 C px 79 6.251603 4 C px
Vector 145 Occ=0.000000D+00 E= 1.348120D+00
MO Center= 1.4D+00, -1.2D+00, -2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.303025 2 C s 78 -7.996711 4 C s
80 6.466768 4 C py 107 5.519128 5 C s
196 -4.002215 8 C py 195 3.443461 8 C px
194 -3.131424 8 C s 109 -3.063579 5 C py
35 2.708809 2 C s 199 -2.553186 8 C px
Vector 146 Occ=0.000000D+00 E= 1.358991D+00
MO Center= -1.5D+01, -4.5D-01, 2.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.665349 1 O pz 9 -0.841188 1 O pz
17 -0.704790 1 O pz 11 0.267743 1 O px
5 -0.261447 1 O pz 260 -0.184578 10 H pz
12 0.177912 1 O py 7 -0.135172 1 O px
15 -0.113376 1 O px 8 -0.089866 1 O py
Vector 147 Occ=0.000000D+00 E= 1.358992D+00
MO Center= -1.5D+01, -4.5D-01, 2.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.686035 1 O py 8 -0.851625 1 O py
16 -0.713556 1 O py 4 -0.264691 1 O py
259 -0.186860 10 H py 13 -0.183336 1 O pz
9 0.092608 1 O pz 17 0.077586 1 O pz
25 -0.036100 1 O dxy 5 0.028783 1 O pz
Vector 148 Occ=0.000000D+00 E= 1.363986D+00
MO Center= 2.0D+00, -3.4D-01, -3.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 9.142738 4 C s 165 -8.726806 7 C s
138 -5.951761 6 C py 136 -5.111271 6 C s
198 4.928553 8 C s 74 -4.233593 4 C s
79 3.135439 4 C px 167 -3.132810 7 C py
108 3.116038 5 C px 97 -2.789674 4 C dzz
Vector 149 Occ=0.000000D+00 E= 1.381940D+00
MO Center= 2.5D+00, -6.1D-01, -2.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 11.257961 5 C s 140 -8.479047 6 C s
39 -7.988855 2 C s 199 6.432959 8 C px
138 -6.243481 6 C py 198 5.994417 8 C s
226 -5.956273 9 S s 43 5.682388 2 C s
142 5.702586 6 C py 170 5.435608 7 C px
Vector 150 Occ=0.000000D+00 E= 1.391763D+00
MO Center= 2.5D+00, -4.7D-01, -2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 11.337849 7 C s 194 -10.289034 8 C s
111 -7.437840 5 C s 107 6.729714 5 C s
43 5.994111 2 C s 195 -5.464881 8 C px
109 -4.336212 5 C py 138 3.434805 6 C py
226 3.280105 9 S s 190 3.134667 8 C s
Vector 151 Occ=0.000000D+00 E= 1.420010D+00
MO Center= 1.7D+00, -9.6D-01, -2.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 14.502381 7 C s 82 13.009492 4 C s
45 -10.850864 2 C py 41 10.182182 2 C py
78 -9.735575 4 C s 136 -9.633967 6 C s
198 -8.475361 8 C s 199 7.824527 8 C px
195 -7.241932 8 C px 80 6.710462 4 C py
Vector 152 Occ=0.000000D+00 E= 1.432750D+00
MO Center= 2.0D+00, -7.6D-01, -2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.097576 2 C dyz 96 1.484985 4 C dyz
212 1.365260 8 C dyz 123 -1.332257 5 C dxz
111 1.212189 5 C s 154 1.205469 6 C dyz
181 1.136205 7 C dxz 197 1.083510 8 C pz
169 -0.933045 7 C s 226 0.894518 9 S s
Vector 153 Occ=0.000000D+00 E= 1.470833D+00
MO Center= 2.2D+00, -3.6D-01, -1.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.303463 5 C s 169 -2.231657 7 C s
39 -1.949560 2 C s 226 1.950767 9 S s
78 1.709678 4 C s 136 -1.713409 6 C s
142 -1.541373 6 C py 94 1.506727 4 C dxz
82 -1.412092 4 C s 194 -1.404708 8 C s
Vector 154 Occ=0.000000D+00 E= 1.474169D+00
MO Center= 1.3D+00, -3.9D-01, -1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.538222 2 C s 78 -7.841864 4 C s
43 -7.671326 2 C s 111 5.290662 5 C s
41 5.118081 2 C py 107 -4.929940 5 C s
80 4.608114 4 C py 45 -4.160835 2 C py
35 -3.961753 2 C s 82 3.690169 4 C s
Vector 155 Occ=0.000000D+00 E= 1.493706D+00
MO Center= 2.5D+00, 8.7D-01, 1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.060904 5 C s 43 -7.536135 2 C s
39 7.372963 2 C s 83 -4.821238 4 C px
78 -4.286056 4 C s 194 -3.894710 8 C s
45 -3.329275 2 C py 80 3.089029 4 C py
79 2.609285 4 C px 84 -2.520069 4 C py
Vector 156 Occ=0.000000D+00 E= 1.517187D+00
MO Center= 1.1D+00, -5.2D-01, -2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 9.519922 4 C s 107 -7.705171 5 C s
165 5.738138 7 C s 169 -3.907689 7 C s
74 -3.505114 4 C s 39 -3.410744 2 C s
111 3.179192 5 C s 92 -2.930720 4 C dxx
136 2.768677 6 C s 195 -2.756321 8 C px
Vector 157 Occ=0.000000D+00 E= 1.525361D+00
MO Center= 2.2D+00, -4.5D-01, -2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 5.226063 4 C s 107 -4.424136 5 C s
111 4.436089 5 C s 169 -2.807577 7 C s
165 2.417710 7 C s 79 2.241612 4 C px
43 -2.050124 2 C s 108 1.877895 5 C px
84 -1.717365 4 C py 194 -1.673849 8 C s
Vector 158 Occ=0.000000D+00 E= 1.530459D+00
MO Center= 1.9D+00, -2.3D-01, -3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.869840 5 C s 136 -6.105317 6 C s
169 -5.845730 7 C s 109 -5.302311 5 C py
39 5.064924 2 C s 78 -5.014453 4 C s
80 4.626705 4 C py 138 -4.283833 6 C py
41 4.181839 2 C py 45 -4.099787 2 C py
Vector 159 Occ=0.000000D+00 E= 1.547831D+00
MO Center= 2.1D+00, -1.1D+00, -2.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.269752 2 C s 107 -11.027936 5 C s
194 -9.714262 8 C s 43 -8.901633 2 C s
78 7.557288 4 C s 198 7.539350 8 C s
82 -6.830129 4 C s 111 6.705858 5 C s
196 -6.119787 8 C py 195 4.889027 8 C px
Vector 160 Occ=0.000000D+00 E= 1.553728D+00
MO Center= 1.7D+00, -5.3D-01, -2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 9.383769 4 C s 39 -8.409987 2 C s
136 -7.459072 6 C s 41 -7.240042 2 C py
43 6.929815 2 C s 107 6.864109 5 C s
45 6.568597 2 C py 83 6.276122 4 C px
82 -5.792027 4 C s 79 -5.692450 4 C px
Vector 161 Occ=0.000000D+00 E= 1.565623D+00
MO Center= 2.6D+00, -1.1D+00, -2.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -8.141812 7 C s 107 7.841035 5 C s
138 -7.149260 6 C py 169 5.815659 7 C s
78 5.570806 4 C s 108 4.906623 5 C px
111 -4.225776 5 C s 194 -3.240733 8 C s
109 -3.222484 5 C py 166 -3.175903 7 C px
Vector 162 Occ=0.000000D+00 E= 1.569061D+00
MO Center= 2.3D+00, -7.7D-01, -3.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 15.786901 5 C s 111 -8.980608 5 C s
78 -7.986122 4 C s 169 7.210372 7 C s
165 -6.806282 7 C s 198 -6.233264 8 C s
39 4.895988 2 C s 109 -4.758817 5 C py
138 -4.230954 6 C py 80 4.111545 4 C py
Vector 163 Occ=0.000000D+00 E= 1.582842D+00
MO Center= 2.5D+00, -1.2D+00, -3.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.449411 6 C s 226 -7.323494 9 S s
112 6.545970 5 C px 113 6.387654 5 C py
41 -6.226789 2 C py 108 -6.187135 5 C px
79 -6.077776 4 C px 45 5.502949 2 C py
199 -5.515262 8 C px 140 5.314633 6 C s
Vector 164 Occ=0.000000D+00 E= 1.588171D+00
MO Center= 2.3D+00, -1.2D+00, -2.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.920186 2 C s 194 -7.819431 8 C s
43 6.925385 2 C s 136 6.631159 6 C s
111 -6.293058 5 C s 78 -4.901990 4 C s
170 4.665466 7 C px 107 -4.612317 5 C s
200 -4.108403 8 C py 166 -4.078619 7 C px
Vector 165 Occ=0.000000D+00 E= 1.603367D+00
MO Center= 2.0D+00, -2.8D-01, -2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 11.342787 4 C s 165 9.514175 7 C s
107 -8.958127 5 C s 108 8.208892 5 C px
39 -8.140474 2 C s 79 7.407073 4 C px
198 6.514341 8 C s 82 -5.596007 4 C s
136 -5.581799 6 C s 138 -5.002797 6 C py
Vector 166 Occ=0.000000D+00 E= 1.619808D+00
MO Center= 1.7D+00, -8.9D-01, -2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 16.186378 8 C s 111 -10.286328 5 C s
82 9.008533 4 C s 198 -9.030430 8 C s
43 8.104527 2 C s 165 -6.730985 7 C s
107 5.991743 5 C s 136 -5.821175 6 C s
140 -5.417573 6 C s 169 5.410699 7 C s
Vector 167 Occ=0.000000D+00 E= 1.648111D+00
MO Center= -1.5D+01, -4.8D-01, 1.8D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.280677 1 O s 258 2.263503 10 H px
253 -2.162861 10 H s 252 -1.595608 10 H s
14 1.002535 1 O s 7 0.791959 1 O px
15 0.647625 1 O px 11 0.599158 1 O px
260 -0.356706 10 H pz 6 0.333010 1 O s
Vector 168 Occ=0.000000D+00 E= 1.673227D+00
MO Center= 2.2D+00, -1.0D+00, -3.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 18.473662 5 C s 165 13.915619 7 C s
78 -13.144182 4 C s 39 12.385231 2 C s
136 -11.051056 6 C s 199 -5.565172 8 C px
111 -5.044164 5 C s 137 5.013369 6 C px
169 4.770820 7 C s 194 -4.768862 8 C s
Vector 169 Occ=0.000000D+00 E= 1.710857D+00
MO Center= 2.6D+00, -4.6D-02, -8.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.814007 6 C s 165 -15.807565 7 C s
194 11.669789 8 C s 107 -10.329156 5 C s
78 9.044438 4 C s 39 -8.500937 2 C s
198 -6.509355 8 C s 219 -6.465735 9 S s
43 -6.078403 2 C s 113 5.899995 5 C py
Vector 170 Occ=0.000000D+00 E= 1.717069D+00
MO Center= 2.2D+00, -6.6D-01, -5.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.126124 6 C s 165 -13.608228 7 C s
194 12.125120 8 C s 169 7.363146 7 C s
43 -6.787180 2 C s 78 6.383015 4 C s
107 -6.299912 5 C s 39 -5.810494 2 C s
84 -4.551758 4 C py 198 -4.457492 8 C s
Vector 171 Occ=0.000000D+00 E= 1.726861D+00
MO Center= 1.0D+00, -9.1D-01, -2.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.907980 2 C s 198 -20.872206 8 C s
39 -16.670950 2 C s 111 -16.269658 5 C s
112 15.523817 5 C px 194 12.176873 8 C s
44 10.042613 2 C px 82 9.409672 4 C s
140 8.946588 6 C s 142 -8.947840 6 C py
Vector 172 Occ=0.000000D+00 E= 1.737029D+00
MO Center= 2.9D+00, 6.3D-01, -3.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 12.920227 5 C s 136 -12.877835 6 C s
194 -12.061193 8 C s 165 11.543232 7 C s
219 -9.967361 9 S s 78 -9.538881 4 C s
112 8.723111 5 C px 198 -8.594731 8 C s
142 -7.611734 6 C py 169 -7.437588 7 C s
Vector 173 Occ=0.000000D+00 E= 1.745537D+00
MO Center= 1.8D+00, -4.8D-01, -2.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 29.835068 7 C s 111 -14.461427 5 C s
78 -13.405968 4 C s 198 -12.567724 8 C s
82 8.778537 4 C s 84 -8.353340 4 C py
113 7.352672 5 C py 165 -6.978563 7 C s
142 6.613538 6 C py 43 -6.244862 2 C s
Vector 174 Occ=0.000000D+00 E= 1.797547D+00
MO Center= 2.1D+00, -8.8D-01, -2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -2.902214 6 C dyz 57 2.775424 2 C dyz
123 2.505758 5 C dxz 210 -2.464248 8 C dxz
94 2.325221 4 C dxz 181 -2.308875 7 C dxz
183 -1.541032 7 C dyz 212 1.531082 8 C dyz
125 -1.390625 5 C dyz 96 1.353507 4 C dyz
Vector 175 Occ=0.000000D+00 E= 1.865450D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.808356 1 O dyy 29 -0.786698 1 O dzz
28 -0.612532 1 O dyz 26 -0.265718 1 O dxz
25 -0.049593 1 O dxy
Vector 176 Occ=0.000000D+00 E= 1.865450D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.594926 1 O dyz 27 0.306267 1 O dyy
29 -0.306216 1 O dzz 25 0.269109 1 O dxy
26 -0.050211 1 O dxz
Vector 177 Occ=0.000000D+00 E= 1.867307D+00
MO Center= 2.5D+00, -1.2D+00, -3.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 9.749308 6 C s 199 -8.997109 8 C px
198 -8.836566 8 C s 194 8.164684 8 C s
142 -7.877549 6 C py 45 7.015939 2 C py
111 -6.923541 5 C s 43 5.977824 2 C s
170 -5.736252 7 C px 83 5.167775 4 C px
Vector 178 Occ=0.000000D+00 E= 1.892259D+00
MO Center= 2.3D+00, -9.7D-01, -3.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.375502 6 C s 140 -5.517695 6 C s
167 -3.741405 7 C py 200 -3.616446 8 C py
82 3.562106 4 C s 138 -3.489293 6 C py
165 -3.452085 7 C s 170 3.388943 7 C px
39 -3.344781 2 C s 199 3.140966 8 C px
Vector 179 Occ=0.000000D+00 E= 1.914304D+00
MO Center= 2.7D+00, 4.2D-01, -3.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -4.707560 6 C s 39 4.375362 2 C s
272 3.589417 12 H s 82 -3.407683 4 C s
60 -2.613977 3 H s 45 2.574103 2 C py
150 -2.558855 6 C dxx 199 -2.327626 8 C px
84 2.306546 4 C py 140 2.301595 6 C s
Vector 180 Occ=0.000000D+00 E= 1.954844D+00
MO Center= 2.8D+00, 6.2D-01, -3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.809001 2 C s 82 6.491238 4 C s
198 -4.802961 8 C s 111 -4.204843 5 C s
200 -3.877611 8 C py 45 -3.492379 2 C py
60 -3.431003 3 H s 140 -3.208938 6 C s
170 2.915657 7 C px 53 2.900018 2 C dxx
Vector 181 Occ=0.000000D+00 E= 1.986624D+00
MO Center= 3.4D+00, 1.9D+00, -4.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 3.602430 9 S pz 226 2.889173 9 S s
136 -2.281298 6 C s 78 -2.174146 4 C s
107 2.144019 5 C s 292 -2.041239 14 H s
232 -1.871997 9 S pz 113 -1.695528 5 C py
250 1.603557 9 S dzz 238 -1.553645 9 S pz
Vector 182 Occ=0.000000D+00 E= 2.089648D+00
MO Center= 2.4D+00, 5.1D-01, -3.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 7.767447 4 C s 108 7.169833 5 C px
79 5.240828 4 C px 138 -4.276854 6 C py
39 -4.022861 2 C s 107 -3.565210 5 C s
93 3.507419 4 C dxy 122 2.985808 5 C dxy
111 -2.762099 5 C s 40 -2.645282 2 C px
Vector 183 Occ=0.000000D+00 E= 2.119288D+00
MO Center= 2.9D+00, 5.3D-01, -3.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.094185 8 C s 109 -4.078545 5 C py
136 -3.713908 6 C s 107 3.527406 5 C s
142 3.220668 6 C py 140 -2.986339 6 C s
226 -2.828249 9 S s 153 -2.767259 6 C dyy
138 -2.723681 6 C py 121 2.638942 5 C dxx
Vector 184 Occ=0.000000D+00 E= 2.154034D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.947326 1 O dxz 260 -0.843737 10 H pz
13 0.493398 1 O pz 24 0.315200 1 O dxx
29 -0.314694 1 O dzz 258 -0.133203 10 H px
11 0.077866 1 O px 257 0.063306 10 H pz
28 -0.060770 1 O dyz 9 -0.043585 1 O pz
Vector 185 Occ=0.000000D+00 E= 2.154035D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.019307 1 O dxy 259 -0.853837 10 H py
12 0.499301 1 O py 28 -0.317683 1 O dyz
256 0.064063 10 H py 27 -0.058659 1 O dyy
24 0.054470 1 O dxx 8 -0.044109 1 O py
26 -0.035183 1 O dxz 4 -0.025497 1 O py
Vector 186 Occ=0.000000D+00 E= 2.160018D+00
MO Center= 1.4D+00, -2.5D-01, -2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.951987 4 C dxy 122 6.212072 5 C dxy
78 6.064834 4 C s 54 5.098539 2 C dxy
41 -4.110078 2 C py 107 -4.061199 5 C s
262 4.024361 11 H s 198 -3.612230 8 C s
138 3.500687 6 C py 109 3.149642 5 C py
Vector 187 Occ=0.000000D+00 E= 2.185056D+00
MO Center= 1.5D+00, -2.7D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.122169 2 C s 43 4.871527 2 C s
78 -4.519160 4 C s 92 -4.386982 4 C dxx
56 4.017793 2 C dyy 262 3.438634 11 H s
111 -3.251324 5 C s 74 -3.019589 4 C s
80 2.683652 4 C py 196 -2.668874 8 C py
Vector 188 Occ=0.000000D+00 E= 2.202538D+00
MO Center= 2.0D+00, -1.1D+00, -2.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.803202 7 C s 93 4.695029 4 C dxy
262 4.367689 11 H s 195 -3.935915 8 C px
136 -3.068328 6 C s 208 2.832858 8 C dxx
169 2.767506 7 C s 95 -2.753143 4 C dyy
122 2.733580 5 C dxy 39 -2.711127 2 C s
Vector 189 Occ=0.000000D+00 E= 2.243948D+00
MO Center= 2.3D+00, -1.2D+00, -3.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 6.283873 8 C dxy 180 5.905166 7 C dxy
93 -5.315891 4 C dxy 153 -5.090622 6 C dyy
208 -4.980813 8 C dxx 56 4.931432 2 C dyy
122 -4.502877 5 C dxy 179 4.423277 7 C dxx
161 3.844957 7 C s 262 -3.522945 11 H s
Vector 190 Occ=0.000000D+00 E= 2.358891D+00
MO Center= 3.0D+00, 1.2D+00, -4.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.382531 4 C dyy 74 5.120158 4 C s
198 4.940260 8 C s 78 -4.874256 4 C s
262 -4.704205 11 H s 107 4.249788 5 C s
35 -3.901586 2 C s 124 -3.782180 5 C dyy
53 -3.662060 2 C dxx 39 3.487105 2 C s
Vector 191 Occ=0.000000D+00 E= 2.370887D+00
MO Center= 3.3D+00, 1.7D+00, -4.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.442934 8 C s 136 -3.103770 6 C s
95 3.078322 4 C dyy 74 3.045980 4 C s
107 2.833052 5 C s 262 -2.691661 11 H s
78 -2.550364 4 C s 35 -2.285203 2 C s
121 -2.254422 5 C dxx 39 2.242470 2 C s
Vector 192 Occ=0.000000D+00 E= 2.418773D+00
MO Center= 3.3D+00, 1.9D+00, -4.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.424022 5 C s 262 -2.557731 11 H s
53 -2.504068 2 C dxx 95 2.437300 4 C dyy
74 2.366200 4 C s 219 -2.205031 9 S s
60 2.154000 3 H s 35 -1.997037 2 C s
165 -1.764921 7 C s 93 -1.624953 4 C dxy
Vector 193 Occ=0.000000D+00 E= 2.498809D+00
MO Center= 2.4D+00, 1.5D-01, -3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 9.130326 2 C dxx 60 -8.370683 3 H s
35 5.909725 2 C s 282 5.848830 13 H s
211 -5.701194 8 C dyy 262 5.388189 11 H s
39 -4.993117 2 C s 95 -4.774584 4 C dyy
93 4.084042 4 C dxy 190 -4.002581 8 C s
Vector 194 Occ=0.000000D+00 E= 2.521458D+00
MO Center= 3.3D+00, 1.8D+00, -4.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 8.806318 4 C s 39 -5.684276 2 C s
108 4.948323 5 C px 140 -3.978504 6 C s
82 3.735447 4 C s 136 -3.369875 6 C s
53 3.199136 2 C dxx 142 3.166327 6 C py
111 -2.936421 5 C s 60 -2.778603 3 H s
Vector 195 Occ=0.000000D+00 E= 2.529836D+00
MO Center= 3.0D+00, 1.2D+00, -3.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.941724 2 C dxx 60 -4.699651 3 H s
136 -4.643524 6 C s 39 -4.034660 2 C s
282 4.032101 13 H s 211 -3.522839 8 C dyy
107 3.498278 5 C s 150 3.365999 6 C dxx
209 -3.160492 8 C dxy 272 -2.814644 12 H s
Vector 196 Occ=0.000000D+00 E= 2.544513D+00
MO Center= -1.5D+01, -4.6D-01, 1.9D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.181618 10 H s 10 -5.498754 1 O s
11 -3.749670 1 O px 258 -2.705356 10 H px
253 -1.954964 10 H s 14 1.578472 1 O s
24 -1.506584 1 O dxx 15 1.047139 1 O px
251 -0.861127 10 H s 26 0.662064 1 O dxz
Vector 197 Occ=0.000000D+00 E= 2.682725D+00
MO Center= 3.1D+00, 1.3D+00, -3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.269019 5 C s 169 -4.032185 7 C s
43 -3.453884 2 C s 107 -3.366192 5 C s
109 -3.028219 5 C py 93 2.802109 4 C dxy
83 -2.662534 4 C px 262 2.381283 11 H s
234 -2.279057 9 S py 142 -2.174657 6 C py
Vector 198 Occ=0.000000D+00 E= 2.826560D+00
MO Center= 2.7D+00, 7.3D-01, 9.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.681695 5 C s 198 -3.430795 8 C s
219 -3.221865 9 S s 113 2.566610 5 C py
142 -2.579018 6 C py 292 2.364574 14 H s
84 -2.330858 4 C py 43 -2.247214 2 C s
169 -1.892072 7 C s 83 -1.792489 4 C px
Vector 199 Occ=0.000000D+00 E= 2.857647D+00
MO Center= 2.6D+00, 5.5D-01, 1.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.425255 5 C s 43 -3.635827 2 C s
198 -3.183027 8 C s 169 -3.055939 7 C s
142 -2.877965 6 C py 219 -2.846942 9 S s
292 2.744628 14 H s 83 -2.674090 4 C px
84 -2.628312 4 C py 45 -2.142552 2 C py
Vector 200 Occ=0.000000D+00 E= 2.936832D+00
MO Center= -1.5D+01, -4.7D-01, 1.9D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.126696 1 O s 27 -1.386872 1 O dyy
29 -1.351847 1 O dzz 251 -1.228340 10 H s
11 1.209208 1 O px 253 -1.035221 10 H s
258 0.650940 10 H px 14 -0.516904 1 O s
6 -0.503018 1 O s 26 -0.460139 1 O dxz
Vector 201 Occ=0.000000D+00 E= 2.995243D+00
MO Center= 2.0D+00, -8.9D-01, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.946231 5 C s 169 -1.000450 7 C s
135 0.930276 6 C pz 38 -0.916449 2 C pz
43 -0.854656 2 C s 193 -0.858129 8 C pz
142 -0.797703 6 C py 83 -0.758490 4 C px
107 -0.752793 5 C s 106 0.708337 5 C pz
Vector 202 Occ=0.000000D+00 E= 3.003670D+00
MO Center= 1.4D+00, -6.5D-01, -2.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.218921 4 C pz 193 -1.010848 8 C pz
73 -0.897695 4 C pz 189 0.758588 8 C pz
57 -0.696324 2 C dyz 123 0.502455 5 C dxz
38 0.497574 2 C pz 111 0.392806 5 C s
135 -0.370503 6 C pz 164 -0.371028 7 C pz
Vector 203 Occ=0.000000D+00 E= 3.027369D+00
MO Center= 2.2D+00, -4.3D-01, -2.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.377334 5 C s 43 -1.282749 2 C s
142 -1.166561 6 C py 169 -1.117606 7 C s
198 -1.034847 8 C s 135 -1.023237 6 C pz
38 -0.879038 2 C pz 107 -0.879553 5 C s
83 -0.853831 4 C px 84 -0.816147 4 C py
Vector 204 Occ=0.000000D+00 E= 3.038561D+00
MO Center= 6.6D-01, -9.8D-01, -1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.658771 3 H s 43 3.967553 2 C s
40 3.006223 2 C px 198 2.647611 8 C s
282 2.576607 13 H s 226 -2.437638 9 S s
109 1.889017 5 C py 53 -1.876070 2 C dxx
39 1.684163 2 C s 262 1.512628 11 H s
Vector 205 Occ=0.000000D+00 E= 3.052848D+00
MO Center= 2.5D+00, -9.5D-01, -3.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.719564 5 C s 198 -1.686170 8 C s
43 -1.526728 2 C s 169 -1.290624 7 C s
164 -1.258190 7 C pz 142 -1.217437 6 C py
83 -1.198580 4 C px 84 -1.157388 4 C py
45 -1.027103 2 C py 106 1.021258 5 C pz
Vector 206 Occ=0.000000D+00 E= 3.160275D+00
MO Center= 2.0D+00, -3.6D-01, -3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.754967 11 H s 78 4.324969 4 C s
80 -4.228566 4 C py 272 -3.610998 12 H s
39 -3.078523 2 C s 165 2.561585 7 C s
79 2.543511 4 C px 137 2.353510 6 C px
107 -2.232303 5 C s 132 2.239989 6 C s
Vector 207 Occ=0.000000D+00 E= 3.204932D+00
MO Center= 2.4D+00, -1.2D+00, -3.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.888451 6 C s 137 -3.681745 6 C px
282 -3.536085 13 H s 198 -3.479422 8 C s
272 3.393914 12 H s 82 3.290459 4 C s
194 -3.154785 8 C s 43 2.947396 2 C s
196 -2.937014 8 C py 107 -2.856131 5 C s
Vector 208 Occ=0.000000D+00 E= 3.215765D+00
MO Center= 2.1D+00, -6.5D-01, -3.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.374784 6 C s 107 -3.296984 5 C s
137 -3.211099 6 C px 272 3.206752 12 H s
140 3.106486 6 C s 282 -2.855126 13 H s
196 -2.317470 8 C py 194 -2.202350 8 C s
132 -2.097138 6 C s 142 -2.070636 6 C py
Vector 209 Occ=0.000000D+00 E= 3.257188D+00
MO Center= 1.8D+00, -7.0D-01, -2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.362054 5 C s 198 -1.343446 8 C s
113 1.149301 5 C py 142 -1.087489 6 C py
136 1.003904 6 C s 226 -0.974205 9 S s
140 0.838472 6 C s 49 -0.799380 2 C dxz
112 0.778439 5 C px 107 -0.771585 5 C s
Vector 210 Occ=0.000000D+00 E= 3.279344D+00
MO Center= 1.9D+00, -6.4D-01, -2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.861063 2 C dyz 117 0.767587 5 C dxz
88 -0.754923 4 C dxz 148 0.733051 6 C dyz
198 -0.619199 8 C s 204 0.616130 8 C dxz
175 -0.543527 7 C dxz 82 0.539822 4 C s
111 0.481369 5 C s 169 -0.473676 7 C s
Vector 211 Occ=0.000000D+00 E= 3.324277D+00
MO Center= 2.2D+00, -1.0D+00, -2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.342558 5 C s 164 0.999087 7 C pz
113 0.810047 5 C py 106 0.806004 5 C pz
198 -0.770767 8 C s 55 0.747229 2 C dxz
142 -0.747979 6 C py 193 -0.741954 8 C pz
160 -0.688921 7 C pz 77 -0.673249 4 C pz
Vector 212 Occ=0.000000D+00 E= 3.351213D+00
MO Center= 2.0D+00, -5.9D-01, -2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 8.866276 4 C s 39 -5.929773 2 C s
194 4.349822 8 C s 40 -3.973352 2 C px
107 -3.779187 5 C s 136 3.567091 6 C s
80 -3.399922 4 C py 226 -2.876745 9 S s
60 -2.505296 3 H s 113 2.278770 5 C py
Vector 213 Occ=0.000000D+00 E= 3.375376D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.615263 1 O s 24 -2.364002 1 O dxx
14 -1.959433 1 O s 29 -1.901646 1 O dzz
27 -1.890271 1 O dyy 253 0.909733 10 H s
251 0.770846 10 H s 252 -0.551761 10 H s
6 -0.475656 1 O s 2 -0.355235 1 O s
Vector 214 Occ=0.000000D+00 E= 3.390430D+00
MO Center= 1.9D+00, -6.1D-01, -2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.315477 4 C s 39 -2.918803 2 C s
165 -2.027909 7 C s 198 1.872146 8 C s
80 -1.820398 4 C py 82 -1.626728 4 C s
111 -1.587390 5 C s 136 1.575433 6 C s
74 -1.472910 4 C s 226 -1.451671 9 S s
Vector 215 Occ=0.000000D+00 E= 3.445089D+00
MO Center= 2.1D+00, -9.1D-01, -2.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.638222 8 C s 198 -4.257080 8 C s
107 -4.184164 5 C s 82 3.671201 4 C s
39 -3.445721 2 C s 136 2.815559 6 C s
78 2.595835 4 C s 79 2.568868 4 C px
153 -2.511838 6 C dyy 190 -2.281694 8 C s
Vector 216 Occ=0.000000D+00 E= 3.463519D+00
MO Center= 2.1D+00, -7.4D-01, -2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.928318 2 C s 272 2.300384 12 H s
40 1.955667 2 C px 194 -1.911987 8 C s
78 -1.868445 4 C s 282 -1.867459 13 H s
80 1.797334 4 C py 107 -1.784342 5 C s
138 -1.734279 6 C py 137 -1.634453 6 C px
Vector 217 Occ=0.000000D+00 E= 3.487460D+00
MO Center= 1.9D+00, -5.5D-01, -2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.077728 2 C s 194 -3.579659 8 C s
136 -3.429180 6 C s 40 3.379015 2 C px
196 -2.810481 8 C py 80 2.777598 4 C py
108 2.611085 5 C px 35 -2.468653 2 C s
262 -2.327462 11 H s 111 -2.288809 5 C s
Vector 218 Occ=0.000000D+00 E= 3.502858D+00
MO Center= 2.0D+00, -3.2D-01, -2.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.442687 5 C s 39 3.043499 2 C s
43 -2.325481 2 C s 169 2.187208 7 C s
137 1.851095 6 C px 151 -1.768719 6 C dxy
180 -1.655352 7 C dxy 272 -1.660460 12 H s
103 -1.632697 5 C s 209 -1.605462 8 C dxy
Vector 219 Occ=0.000000D+00 E= 3.511943D+00
MO Center= 2.1D+00, -1.0D+00, -3.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.827745 6 C dxz 177 -0.806775 7 C dyz
49 0.772315 2 C dxz 210 0.753936 8 C dxz
55 -0.738099 2 C dxz 90 -0.632257 4 C dyz
152 -0.624193 6 C dxz 204 -0.588778 8 C dxz
111 0.560964 5 C s 175 0.562562 7 C dxz
Vector 220 Occ=0.000000D+00 E= 3.520364D+00
MO Center= 1.7D+00, -4.9D-01, -2.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.883692 2 C s 117 0.853233 5 C dxz
206 0.847219 8 C dyz 51 -0.834915 2 C dyz
107 -0.812235 5 C s 96 -0.794938 4 C dyz
57 0.723545 2 C dyz 94 0.633594 4 C dxz
123 -0.614216 5 C dxz 90 0.593715 4 C dyz
Vector 221 Occ=0.000000D+00 E= 3.535403D+00
MO Center= 1.7D+00, -7.8D-01, -2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.888498 5 C s 165 -2.594746 7 C s
169 -2.480173 7 C s 282 2.176283 13 H s
35 2.099192 2 C s 109 -2.086413 5 C py
79 -2.004707 4 C px 195 1.675875 8 C px
80 1.626181 4 C py 60 -1.572294 3 H s
Vector 222 Occ=0.000000D+00 E= 3.552942D+00
MO Center= 2.0D+00, -1.1D+00, -2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.446222 5 C s 194 -3.347174 8 C s
111 -3.133390 5 C s 43 2.509428 2 C s
165 -1.966453 7 C s 44 1.882501 2 C px
40 1.740726 2 C px 138 -1.683862 6 C py
112 1.637565 5 C px 84 1.528256 4 C py
Vector 223 Occ=0.000000D+00 E= 3.560231D+00
MO Center= 1.9D+00, -9.7D-01, -2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.627288 5 C s 194 -3.975681 8 C s
40 2.159682 2 C px 39 2.146637 2 C s
44 2.136436 2 C px 79 -2.036273 4 C px
78 -1.741544 4 C s 112 1.732245 5 C px
84 1.487981 4 C py 199 -1.382596 8 C px
Vector 224 Occ=0.000000D+00 E= 3.584562D+00
MO Center= 1.7D+00, -6.8D-01, -2.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.046662 2 C s 136 -5.462583 6 C s
111 4.767880 5 C s 78 -4.258629 4 C s
107 4.035946 5 C s 80 3.435760 4 C py
109 -2.797322 5 C py 169 -2.742732 7 C s
43 -2.687129 2 C s 262 -2.269742 11 H s
Vector 225 Occ=0.000000D+00 E= 3.593718D+00
MO Center= 2.1D+00, -5.4D-01, -2.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.782686 6 C s 111 -3.199052 5 C s
39 -2.974033 2 C s 78 2.216348 4 C s
43 2.151185 2 C s 109 2.017431 5 C py
80 -1.816252 4 C py 107 -1.746039 5 C s
169 1.600140 7 C s 137 -1.465594 6 C px
Vector 226 Occ=0.000000D+00 E= 3.650715D+00
MO Center= 2.1D+00, -2.2D-01, -2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 6.709721 4 C s 39 -3.821683 2 C s
74 -3.639420 4 C s 107 -2.678920 5 C s
194 2.681025 8 C s 60 -2.541692 3 H s
262 2.412152 11 H s 35 2.263080 2 C s
40 -2.227745 2 C px 136 -2.146292 6 C s
Vector 227 Occ=0.000000D+00 E= 3.687571D+00
MO Center= 1.9D+00, -7.8D-01, -2.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.578233 8 C s 39 -6.893932 2 C s
165 -6.237493 7 C s 78 5.883806 4 C s
40 -4.599945 2 C px 169 4.456970 7 C s
60 -3.411549 3 H s 80 -2.991932 4 C py
35 2.827799 2 C s 107 -2.745893 5 C s
Vector 228 Occ=0.000000D+00 E= 3.713644D+00
MO Center= 1.9D+00, -1.1D+00, -2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.889740 2 C s 78 -4.741909 4 C s
198 -4.292366 8 C s 111 -3.402261 5 C s
165 3.399096 7 C s 40 3.328492 2 C px
107 3.235238 5 C s 195 -2.687162 8 C px
112 2.643339 5 C px 82 2.488999 4 C s
Vector 229 Occ=0.000000D+00 E= 3.750300D+00
MO Center= 1.9D+00, -4.6D-01, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.961968 5 C dxz 117 -0.951732 5 C dxz
51 0.922614 2 C dyz 57 -0.851754 2 C dyz
81 0.780702 4 C pz 177 -0.749594 7 C dyz
96 -0.715824 4 C dyz 90 0.658379 4 C dyz
183 0.596815 7 C dyz 139 -0.502569 6 C pz
Vector 230 Occ=0.000000D+00 E= 3.769273D+00
MO Center= 1.9D+00, -1.1D+00, -2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.103091 2 C dxz 212 -1.010487 8 C dyz
206 0.891191 8 C dyz 49 -0.883443 2 C dxz
197 -0.805326 8 C pz 152 -0.781647 6 C dxz
125 0.766681 5 C dyz 119 -0.727540 5 C dyz
42 0.684254 2 C pz 146 0.669530 6 C dxz
Vector 231 Occ=0.000000D+00 E= 3.782609D+00
MO Center= 1.8D+00, -7.4D-01, -2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -1.103613 11 H s 226 1.085266 9 S s
111 1.041291 5 C s 96 0.980150 4 C dyz
169 -0.975220 7 C s 175 -0.894467 7 C dxz
113 -0.868297 5 C py 43 -0.833180 2 C s
90 -0.817399 4 C dyz 78 0.772833 4 C s
Vector 232 Occ=0.000000D+00 E= 3.785439D+00
MO Center= 2.0D+00, -6.3D-01, -2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 4.788024 7 C s 136 -3.987848 6 C s
39 3.816066 2 C s 194 -3.786120 8 C s
107 3.571550 5 C s 169 -3.009510 7 C s
272 -2.602985 12 H s 132 2.540853 6 C s
262 -2.363254 11 H s 113 -2.339040 5 C py
Vector 233 Occ=0.000000D+00 E= 3.804910D+00
MO Center= 2.0D+00, -1.0D+00, -2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 9.942775 4 C s 39 -7.866368 2 C s
107 -6.502954 5 C s 165 -5.599990 7 C s
136 4.063342 6 C s 194 3.933448 8 C s
40 -3.696706 2 C px 161 3.520284 7 C s
80 -3.437558 4 C py 196 2.897239 8 C py
Vector 234 Occ=0.000000D+00 E= 3.816714D+00
MO Center= 2.4D+00, -9.1D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.046586 2 C s 148 1.044937 6 C dyz
154 -1.042702 6 C dyz 60 0.985288 3 H s
177 0.941898 7 C dyz 125 -0.919967 5 C dyz
107 0.892322 5 C s 119 0.839125 5 C dyz
35 -0.801377 2 C s 226 -0.782650 9 S s
Vector 235 Occ=0.000000D+00 E= 3.829148D+00
MO Center= 1.8D+00, -8.3D-01, -2.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.463952 5 C s 78 -4.773110 4 C s
169 -4.784143 7 C s 43 4.255481 2 C s
199 3.870202 8 C px 60 3.272901 3 H s
282 -3.148968 13 H s 35 -3.065132 2 C s
53 -2.814024 2 C dxx 211 2.738780 8 C dyy
Vector 236 Occ=0.000000D+00 E= 3.869141D+00
MO Center= 2.2D+00, -5.5D-01, -2.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.425002 2 C dxz 125 -1.321358 5 C dyz
152 1.287243 6 C dxz 96 1.145151 4 C dyz
78 1.108429 4 C s 219 1.045563 9 S s
94 -0.998816 4 C dxz 183 1.001185 7 C dyz
81 -0.961605 4 C pz 212 -0.948022 8 C dyz
Vector 237 Occ=0.000000D+00 E= 3.891300D+00
MO Center= 2.4D+00, -6.1D-01, -1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 16.506398 7 C s 194 -12.895325 8 C s
136 -10.603650 6 C s 78 -10.460334 4 C s
107 10.460506 5 C s 39 9.753572 2 C s
40 5.405625 2 C px 137 4.634906 6 C px
196 -4.209587 8 C py 167 3.986627 7 C py
Vector 238 Occ=0.000000D+00 E= 3.898586D+00
MO Center= 2.4D+00, -2.1D-01, -6.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.281297 7 C s 78 -5.163458 4 C s
107 4.424921 5 C s 43 3.892506 2 C s
82 3.524215 4 C s 136 -3.206334 6 C s
209 -3.206448 8 C dxy 169 -3.013322 7 C s
194 -2.954854 8 C s 39 2.900347 2 C s
Vector 239 Occ=0.000000D+00 E= 3.929332D+00
MO Center= 2.8D+00, 4.2D-01, 1.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 6.611132 4 C s 165 -6.179558 7 C s
107 -5.631527 5 C s 136 3.732308 6 C s
39 -3.455532 2 C s 194 3.186436 8 C s
219 -3.003261 9 S s 43 2.912428 2 C s
112 2.894370 5 C px 108 2.604550 5 C px
Vector 240 Occ=0.000000D+00 E= 3.943051D+00
MO Center= 2.5D+00, -2.2D-01, -1.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.748572 6 C s 107 -5.106522 5 C s
165 -4.968252 7 C s 194 3.851743 8 C s
198 -3.219044 8 C s 219 -3.077881 9 S s
109 3.002672 5 C py 78 2.935848 4 C s
39 -2.867601 2 C s 43 2.693778 2 C s
Vector 241 Occ=0.000000D+00 E= 3.957216D+00
MO Center= 2.9D+00, 8.5D-01, 2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.059104 6 C s 109 2.571099 5 C py
107 -2.427428 5 C s 138 2.286535 6 C py
194 2.245355 8 C s 219 -2.227983 9 S s
198 -1.951354 8 C s 108 -1.921324 5 C px
165 -1.905929 7 C s 82 1.683877 4 C s
Vector 242 Occ=0.000000D+00 E= 3.976788D+00
MO Center= 2.4D+00, -8.5D-02, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.610472 8 C s 219 3.443820 9 S s
136 2.850899 6 C s 43 2.603215 2 C s
111 -2.543500 5 C s 41 -2.428607 2 C py
108 -2.236614 5 C px 82 -2.165010 4 C s
218 2.121312 9 S s 170 1.961353 7 C px
Vector 243 Occ=0.000000D+00 E= 4.057807D+00
MO Center= 3.0D+00, 1.2D+00, 3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.579430 7 C s 39 3.133807 2 C s
109 -3.134343 5 C py 136 -2.926246 6 C s
78 -2.884214 4 C s 80 2.779481 4 C py
194 -2.738136 8 C s 140 -2.692077 6 C s
107 2.652531 5 C s 111 -2.562654 5 C s
Vector 244 Occ=0.000000D+00 E= 4.076165D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 1.209984 10 H pz 260 -0.644203 10 H pz
26 -0.317418 1 O dxz 255 0.195038 10 H px
5 -0.153508 1 O pz 256 0.150295 10 H py
9 0.147340 1 O pz 17 0.125519 1 O pz
258 -0.103839 10 H px 259 -0.080018 10 H py
Vector 245 Occ=0.000000D+00 E= 4.076166D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.225092 10 H py 259 -0.652246 10 H py
25 -0.329670 1 O dxy 4 -0.155425 1 O py
257 -0.153992 10 H pz 8 0.149180 1 O py
16 0.127087 1 O py 260 0.081986 10 H pz
19 0.063749 1 O dxy 28 0.050761 1 O dyz
Vector 246 Occ=0.000000D+00 E= 4.078808D+00
MO Center= 2.1D+00, -4.6D-01, -1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 5.119342 6 C s 45 4.677217 2 C py
199 -4.520395 8 C px 82 -4.172232 4 C s
138 3.509419 6 C py 54 -3.296613 2 C dxy
170 -3.158720 7 C px 142 -2.814883 6 C py
108 -2.726288 5 C px 83 2.661176 4 C px
Vector 247 Occ=0.000000D+00 E= 4.137080D+00
MO Center= 5.0D-01, -7.5D-01, -1.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.423145 4 C dxy 165 1.155903 7 C s
107 0.966518 5 C s 136 -0.965984 6 C s
43 0.901698 2 C s 65 0.830102 3 H pz
122 0.795911 5 C dxy 262 0.777090 11 H s
55 -0.759862 2 C dxz 198 -0.762958 8 C s
Vector 248 Occ=0.000000D+00 E= 4.146686D+00
MO Center= 1.5D+00, -7.1D-01, -2.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.215857 4 C dxy 165 4.653731 7 C s
53 3.757296 2 C dxx 60 -3.746289 3 H s
209 -3.707402 8 C dxy 262 3.714208 11 H s
56 -3.645842 2 C dyy 107 3.612501 5 C s
136 -3.495250 6 C s 43 3.085229 2 C s
Vector 249 Occ=0.000000D+00 E= 4.177841D+00
MO Center= 1.4D+00, -1.8D-01, -2.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.842757 11 H pz 96 0.781601 4 C dyz
270 -0.777569 11 H pz 90 -0.692255 4 C dyz
287 -0.586492 13 H pz 94 -0.500255 4 C dxz
290 0.483852 13 H pz 277 -0.467687 12 H pz
206 -0.450418 8 C dyz 88 0.429928 4 C dxz
Vector 250 Occ=0.000000D+00 E= 4.199683D+00
MO Center= 3.5D+00, -7.2D-01, -4.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 1.027891 12 H pz 280 -0.899953 12 H pz
152 0.817988 6 C dxz 146 -0.778897 6 C dxz
139 0.470665 6 C pz 212 0.414244 8 C dyz
198 -0.384199 8 C s 206 -0.357878 8 C dyz
287 -0.341526 13 H pz 290 0.325015 13 H pz
Vector 251 Occ=0.000000D+00 E= 4.204620D+00
MO Center= 4.7D-01, -1.4D+00, -1.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.785440 13 H pz 65 -0.737404 3 H pz
55 0.710976 2 C dxz 68 0.708869 3 H pz
290 -0.707910 13 H pz 42 -0.549962 2 C pz
49 -0.550184 2 C dxz 212 -0.542476 8 C dyz
197 0.522930 8 C pz 267 0.478578 11 H pz
Vector 252 Occ=0.000000D+00 E= 4.253259D+00
MO Center= 1.7D+00, -6.9D-01, -2.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.016711 6 C s 194 3.833370 8 C s
39 -3.633976 2 C s 211 -3.200220 8 C dyy
53 3.110136 2 C dxx 60 -2.944874 3 H s
165 -2.865597 7 C s 35 2.691993 2 C s
169 2.653327 7 C s 190 -2.622629 8 C s
Vector 253 Occ=0.000000D+00 E= 4.271129D+00
MO Center= 1.5D+00, -4.3D-01, -2.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.620263 2 C s 136 -3.876389 6 C s
53 -3.836908 2 C dxx 60 3.808040 3 H s
107 3.058079 5 C s 35 -2.723552 2 C s
78 -2.322354 4 C s 194 -2.231190 8 C s
95 1.819184 4 C dyy 169 1.674740 7 C s
Vector 254 Occ=0.000000D+00 E= 4.279061D+00
MO Center= 1.8D+00, -9.9D-01, -2.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 4.341266 4 C s 282 -3.741740 13 H s
194 -3.216434 8 C s 111 2.988571 5 C s
190 2.966576 8 C s 211 2.850050 8 C dyy
107 -2.449686 5 C s 198 2.335767 8 C s
108 2.225605 5 C px 138 -2.234734 6 C py
Vector 255 Occ=0.000000D+00 E= 4.315784D+00
MO Center= 2.2D+00, -4.1D-01, -2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 10.700615 4 C s 39 -7.875889 2 C s
107 -6.285464 5 C s 194 4.615989 8 C s
272 -4.232229 12 H s 74 -4.156440 4 C s
53 3.992026 2 C dxx 262 3.545597 11 H s
60 -3.527554 3 H s 165 -3.514062 7 C s
Vector 256 Occ=0.000000D+00 E= 4.359023D+00
MO Center= 3.1D+00, 1.4D+00, 3.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.020869 5 C s 165 5.010722 7 C s
219 -4.984005 9 S s 78 -4.737716 4 C s
218 -4.302859 9 S s 169 -4.150573 7 C s
39 4.070460 2 C s 194 -3.189504 8 C s
43 -2.928908 2 C s 74 2.868574 4 C s
Vector 257 Occ=0.000000D+00 E= 4.410382D+00
MO Center= 2.6D+00, -5.5D-02, -3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 7.795080 5 C s 78 -4.777741 4 C s
136 -3.756073 6 C s 198 3.657879 8 C s
74 3.424002 4 C s 79 -3.239344 4 C px
132 3.028892 6 C s 95 2.910691 4 C dyy
124 -2.889294 5 C dyy 150 2.552085 6 C dxx
Vector 258 Occ=0.000000D+00 E= 4.424488D+00
MO Center= 1.8D+00, -9.9D-01, -2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.415044 8 C s 39 -4.303738 2 C s
112 -3.614837 5 C px 140 -3.298131 6 C s
107 -3.249535 5 C s 142 3.257645 6 C py
219 2.628348 9 S s 136 2.368469 6 C s
93 -2.322919 4 C dxy 113 -2.320452 5 C py
Vector 259 Occ=0.000000D+00 E= 4.471030D+00
MO Center= -1.5D+01, -4.8D-01, 1.9D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 1.300268 10 H s 255 1.253663 10 H px
252 -0.939465 10 H s 24 0.811895 1 O dxx
11 0.620092 1 O px 14 -0.608574 1 O s
258 -0.573762 10 H px 3 0.499771 1 O px
15 -0.465268 1 O px 26 -0.302812 1 O dxz
Vector 260 Occ=0.000000D+00 E= 4.479739D+00
MO Center= 1.1D+00, 1.9D-02, -1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.535832 2 C py 80 4.221478 4 C py
39 4.032815 2 C s 108 3.855963 5 C px
195 -3.836921 8 C px 79 3.813543 4 C px
136 -3.723190 6 C s 140 -3.469523 6 C s
138 -3.336699 6 C py 262 -3.208248 11 H s
Vector 261 Occ=0.000000D+00 E= 4.513251D+00
MO Center= 1.7D+00, -9.0D-01, -2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.397870 8 C s 194 -6.721509 8 C s
82 -6.198656 4 C s 39 5.029636 2 C s
107 -4.336755 5 C s 169 -4.069448 7 C s
111 3.984294 5 C s 165 3.346065 7 C s
41 -3.147137 2 C py 262 -3.124504 11 H s
Vector 262 Occ=0.000000D+00 E= 4.528182D+00
MO Center= 2.0D+00, -1.3D+00, -2.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.837476 7 C s 136 3.585996 6 C s
111 -3.388272 5 C s 199 -3.126980 8 C px
41 -3.108598 2 C py 196 -2.691690 8 C py
198 -2.686040 8 C s 282 -2.676138 13 H s
138 2.576525 6 C py 165 -2.549656 7 C s
Vector 263 Occ=0.000000D+00 E= 4.584747D+00
MO Center= 2.5D+00, -6.1D-01, -3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.412665 4 C dxy 43 -5.420144 2 C s
262 4.718999 11 H s 53 4.246858 2 C dxx
60 -4.195389 3 H s 209 -4.172555 8 C dxy
39 4.092963 2 C s 112 -3.635051 5 C px
122 3.462742 5 C dxy 165 -3.312206 7 C s
Vector 264 Occ=0.000000D+00 E= 4.640750D+00
MO Center= 1.7D+00, -4.8D-01, -2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.485694 3 H s 53 -6.388467 2 C dxx
107 6.043279 5 C s 262 -4.630004 11 H s
35 -4.595140 2 C s 282 -4.424567 13 H s
74 4.238200 4 C s 43 4.102410 2 C s
122 3.929637 5 C dxy 95 3.804166 4 C dyy
Vector 265 Occ=0.000000D+00 E= 4.875603D+00
MO Center= 1.3D+00, -7.1D-01, -2.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 3.113373 12 H s 39 2.757348 2 C s
113 -2.734478 5 C py 136 -2.597925 6 C s
198 2.472421 8 C s 226 2.263652 9 S s
150 -2.188418 6 C dxx 169 -1.938870 7 C s
78 1.799138 4 C s 84 1.770696 4 C py
Vector 266 Occ=0.000000D+00 E= 4.971094D+00
MO Center= 1.9D+00, -1.1D+00, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.454328 8 C dxy 262 3.196619 11 H s
282 -2.980091 13 H s 93 2.620037 4 C dxy
165 2.310672 7 C s 194 2.169115 8 C s
107 -2.079679 5 C s 103 1.863054 5 C s
124 1.676700 5 C dyy 95 -1.606117 4 C dyy
Vector 267 Occ=0.000000D+00 E= 5.119296D+00
MO Center= 2.1D+00, -6.9D-01, -3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.031047 8 C s 112 -3.129135 5 C px
113 -2.977193 5 C py 226 2.975281 9 S s
82 -2.951462 4 C s 111 2.798671 5 C s
93 -2.588609 4 C dxy 43 -2.515174 2 C s
169 -2.438481 7 C s 122 -2.380035 5 C dxy
Vector 268 Occ=0.000000D+00 E= 5.262794D+00
MO Center= 1.3D+00, -7.3D-01, -2.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 1.497952 8 C px 111 1.450682 5 C s
76 -1.418619 4 C py 200 1.364805 8 C py
198 1.347398 8 C s 37 -1.338161 2 C py
134 -1.335270 6 C py 192 -1.304378 8 C py
169 -1.291906 7 C s 54 -1.183708 2 C dxy
Vector 269 Occ=0.000000D+00 E= 5.265699D+00
MO Center= 3.1D+00, -8.2D-01, -3.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.738314 2 C s 198 -2.710154 8 C s
141 -2.426981 6 C px 112 1.858312 5 C px
111 -1.723256 5 C s 133 1.728832 6 C px
162 1.558651 7 C px 273 1.526163 12 H s
274 1.477231 12 H s 191 1.362627 8 C px
Vector 270 Occ=0.000000D+00 E= 5.338560D+00
MO Center= 6.3D-01, -8.2D-01, -1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.019555 2 C dxx 95 -2.958659 4 C dyy
60 -2.875361 3 H s 93 2.874391 4 C dxy
262 2.879371 11 H s 35 2.836821 2 C s
211 -2.139795 8 C dyy 44 -1.924920 2 C px
74 -1.905868 4 C s 169 1.828583 7 C s
Vector 271 Occ=0.000000D+00 E= 5.346758D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.487460 1 O pz 5 -1.248220 1 O pz
13 -0.851424 1 O pz 17 0.281639 1 O pz
7 0.236343 1 O px 3 -0.198330 1 O px
257 -0.195452 10 H pz 11 -0.135290 1 O px
260 0.135532 10 H pz 8 0.066930 1 O py
Vector 272 Occ=0.000000D+00 E= 5.346759D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.505500 1 O py 4 -1.263357 1 O py
12 -0.861751 1 O py 16 0.285055 1 O py
256 -0.197822 10 H py 259 0.137175 10 H py
9 -0.072860 1 O pz 5 0.061142 1 O pz
13 0.041705 1 O pz 19 -0.033206 1 O dxy
Vector 273 Occ=0.000000D+00 E= 5.411170D+00
MO Center= 1.9D+00, -7.2D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.674467 2 C dxy 37 2.549292 2 C py
104 2.117768 5 C px 75 2.090451 4 C px
134 -1.963272 6 C py 191 -1.750309 8 C px
82 1.712654 4 C s 140 -1.714169 6 C s
151 1.708867 6 C dxy 45 -1.691770 2 C py
Vector 274 Occ=0.000000D+00 E= 6.223812D+00
MO Center= -1.5D+01, -4.6D-01, 1.9D+00, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -2.059564 10 H s 7 1.988557 1 O px
24 1.317133 1 O dxx 3 -1.215153 1 O px
255 0.901694 10 H px 10 0.838488 1 O s
258 0.786216 10 H px 11 0.600225 1 O px
251 -0.558219 10 H s 26 -0.431039 1 O dxz
Vector 275 Occ=0.000000D+00 E= 7.107054D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.263897 1 O dyz 21 -0.736728 1 O dyy
23 0.713841 1 O dzz 28 -0.581024 1 O dyz
27 0.338680 1 O dyy 29 -0.328159 1 O dzz
20 0.261664 1 O dxz 19 0.156396 1 O dxy
26 -0.120289 1 O dxz 25 -0.071896 1 O dxy
Vector 276 Occ=0.000000D+00 E= 7.107054D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.450415 1 O dyz 28 -0.666768 1 O dyz
21 0.636157 1 O dyy 23 -0.627738 1 O dzz
27 -0.292447 1 O dyy 29 0.288577 1 O dzz
19 0.265489 1 O dxy 20 -0.155738 1 O dxz
25 -0.122047 1 O dxy 26 0.071594 1 O dxz
Vector 277 Occ=0.000000D+00 E= 7.258535D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.861637 1 O dxz 26 -1.067045 1 O dxz
18 0.309561 1 O dxx 23 -0.301050 1 O dzz
19 0.284163 1 O dxy 260 0.267371 10 H pz
24 -0.177434 1 O dxx 29 0.172555 1 O dzz
25 -0.162875 1 O dxy 13 -0.160642 1 O pz
Vector 278 Occ=0.000000D+00 E= 7.258535D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.934259 1 O dxy 25 -1.108671 1 O dxy
20 -0.299768 1 O dxz 22 -0.296184 1 O dyz
259 0.270745 10 H py 26 0.171820 1 O dxz
28 0.169767 1 O dyz 12 -0.162670 1 O py
21 -0.056152 1 O dyy 23 0.047012 1 O dzz
Vector 279 Occ=0.000000D+00 E= 7.758223D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.544629 1 O s 252 -2.092687 10 H s
11 1.430332 1 O px 18 -1.158492 1 O dxx
258 1.049240 10 H px 24 0.743650 1 O dxx
27 -0.614897 1 O dyy 29 -0.582278 1 O dzz
21 0.567229 1 O dyy 20 0.544353 1 O dxz
Vector 280 Occ=0.000000D+00 E= 8.774211D+00
MO Center= 1.9D+00, -4.6D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.496416 4 C s 103 3.360804 5 C s
35 3.228830 2 C s 107 2.820902 5 C s
132 2.669920 6 C s 190 2.451827 8 C s
78 2.417785 4 C s 161 2.255327 7 C s
39 2.044142 2 C s 89 -1.587975 4 C dyy
Vector 281 Occ=0.000000D+00 E= 8.909321D+00
MO Center= 1.9D+00, -7.8D-01, -2.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.877422 5 C s 190 -3.724737 8 C s
107 3.695838 5 C s 35 -3.410093 2 C s
194 -3.297384 8 C s 132 2.636259 6 C s
39 -2.561364 2 C s 120 -1.832771 5 C dzz
115 -1.811335 5 C dxx 118 -1.793530 5 C dyy
Vector 282 Occ=0.000000D+00 E= 8.919056D+00
MO Center= 2.2D+00, -1.0D+00, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.653158 7 C s 74 -3.639710 4 C s
132 3.039166 6 C s 136 2.949636 6 C s
39 -2.401030 2 C s 165 2.250227 7 C s
35 -2.036370 2 C s 78 -1.960825 4 C s
194 1.958111 8 C s 173 -1.878802 7 C dxx
Vector 283 Occ=0.000000D+00 E= 9.131298D+00
MO Center= 1.9D+00, -6.1D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 8.241089 7 C s 78 -6.801153 4 C s
165 -4.311749 7 C s 39 4.027876 2 C s
107 3.449085 5 C s 161 -3.421828 7 C s
74 -3.309179 4 C s 111 -3.264121 5 C s
43 -3.226415 2 C s 82 2.962288 4 C s
Vector 284 Occ=0.000000D+00 E= 9.159941D+00
MO Center= 2.1D+00, -8.3D-01, -3.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.807434 2 C s 111 -6.784700 5 C s
198 -6.378977 8 C s 136 -5.480520 6 C s
194 5.080613 8 C s 107 4.945904 5 C s
39 -4.461080 2 C s 112 3.715033 5 C px
132 -3.042472 6 C s 140 2.975250 6 C s
Vector 285 Occ=0.000000D+00 E= 9.247929D+00
MO Center= 2.1D+00, -1.1D+00, -3.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.885278 7 C s 194 -6.361430 8 C s
136 -6.078875 6 C s 39 5.752174 2 C s
78 -5.325452 4 C s 107 5.203348 5 C s
198 3.382217 8 C s 161 2.947562 7 C s
169 -2.854794 7 C s 190 -2.428162 8 C s
Vector 286 Occ=0.000000D+00 E= 1.252341D+01
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 5.266777 9 S s 219 4.383504 9 S s
216 -3.193612 9 S s 198 2.732201 8 C s
239 -2.511917 9 S dxx 242 -2.510927 9 S dyy
244 -2.512399 9 S dzz 113 -2.373867 5 C py
112 -2.061451 5 C px 250 -2.031133 9 S dzz
Vector 287 Occ=0.000000D+00 E= 1.756480D+01
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.645086 4 C s 108 1.247047 5 C px
82 -1.237988 4 C s 223 -1.241958 9 S px
220 1.085973 9 S px 43 -1.023796 2 C s
198 0.990310 8 C s 230 0.894126 9 S px
79 0.861186 4 C px 45 0.809729 2 C py
Vector 288 Occ=0.000000D+00 E= 1.760914D+01
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.389812 9 S pz 222 -1.211363 9 S pz
232 -1.027207 9 S pz 235 0.944641 9 S pz
226 0.826778 9 S s 113 -0.496976 5 C py
136 -0.436626 6 C s 238 -0.418370 9 S pz
292 -0.410610 14 H s 250 0.330252 9 S dzz
Vector 289 Occ=0.000000D+00 E= 1.773632D+01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.115406 1 O s 10 4.343300 1 O s
21 -3.291813 1 O dyy 23 -3.291275 1 O dzz
18 -3.269394 1 O dxx 27 -2.370817 1 O dyy
29 -2.369971 1 O dzz 24 -2.335582 1 O dxx
2 -1.983048 1 O s 14 -1.086781 1 O s
Vector 290 Occ=0.000000D+00 E= 1.791583D+01
MO Center= 3.5D+00, 2.1D+00, -4.4D-01, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.731647 4 C s 136 2.722575 6 C s
107 -2.477847 5 C s 198 -2.292845 8 C s
109 2.071003 5 C py 165 -1.885120 7 C s
39 -1.597127 2 C s 137 -1.332207 6 C px
234 1.317533 9 S py 224 1.278831 9 S py
Vector 291 Occ=0.000000D+00 E= 3.454451D+01
MO Center= 2.1D+00, -9.1D-01, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 3.392599 7 C s 78 3.254679 4 C s
169 -2.885794 7 C s 165 2.837972 7 C s
35 2.731913 2 C s 74 2.405952 4 C s
132 2.403853 6 C s 136 2.287917 6 C s
157 -2.285268 7 C s 103 2.125207 5 C s
Vector 292 Occ=0.000000D+00 E= 3.572669D+01
MO Center= 1.9D+00, -1.3D+00, -2.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.497208 8 C s 39 3.732101 2 C s
35 3.531061 2 C s 136 -3.426636 6 C s
169 3.327428 7 C s 190 3.219835 8 C s
132 -3.043852 6 C s 165 -2.882235 7 C s
198 -2.647189 8 C s 161 -2.493923 7 C s
Vector 293 Occ=0.000000D+00 E= 3.586077D+01
MO Center= 2.2D+00, -1.3D+00, -3.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.832907 2 C s 43 -5.723060 2 C s
169 5.304977 7 C s 194 -4.378671 8 C s
161 -4.060454 7 C s 165 -4.007904 7 C s
136 3.920170 6 C s 112 -3.317460 5 C px
140 -3.258997 6 C s 142 3.142714 6 C py
Vector 294 Occ=0.000000D+00 E= 3.591176D+01
MO Center= 1.7D+00, -2.6D-01, -2.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.615435 7 C s 78 -6.711863 4 C s
74 -4.376677 4 C s 136 4.202011 6 C s
194 4.016613 8 C s 82 3.637547 4 C s
70 3.595142 4 C s 43 -3.198153 2 C s
142 3.165427 6 C py 198 -3.171143 8 C s
Vector 295 Occ=0.000000D+00 E= 3.624539D+01
MO Center= 1.8D+00, -7.3D-01, -2.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.098104 5 C s 198 7.778661 8 C s
39 6.009920 2 C s 194 -5.984755 8 C s
43 -5.778205 2 C s 107 -5.662391 5 C s
165 3.596668 7 C s 169 -3.542511 7 C s
82 -3.436674 4 C s 112 -3.336619 5 C px
Vector 296 Occ=0.000000D+00 E= 3.644433D+01
MO Center= 2.5D+00, -2.0D-01, -3.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 7.907157 5 C s 136 -7.163822 6 C s
78 -5.462036 4 C s 165 4.081790 7 C s
103 3.839592 5 C s 99 -3.032137 5 C s
194 -2.950378 8 C s 39 2.903523 2 C s
43 2.803093 2 C s 111 -2.722219 5 C s
Vector 297 Occ=0.000000D+00 E= 6.568071D+01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.407269 1 O s 2 -4.188746 1 O s
10 4.014182 1 O s 1 2.680819 1 O s
21 -2.194515 1 O dyy 23 -2.194182 1 O dzz
18 -2.180668 1 O dxx 27 -1.993153 1 O dyy
29 -1.992825 1 O dzz 24 -1.979483 1 O dxx
Vector 298 Occ=0.000000D+00 E= 1.947930D+02
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.950401 9 S s 216 -1.742333 9 S s
214 -1.553816 9 S s 218 1.200990 9 S s
219 1.023930 9 S s 217 0.837903 9 S s
198 0.654349 8 C s 239 -0.606873 9 S dxx
242 -0.606515 9 S dyy 244 -0.607484 9 S dzz
center of mass
--------------
x = 0.07689672 y = 0.01766639 z = -0.02697514
moments of inertia (a.u.)
------------------
1270.244754483161 -840.560306995163 2178.085341305942
-840.560306995163 17295.576357631791 92.837485304179
2178.085341305942 92.837485304179 17992.883412680996
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -2.000000 -34.000000 -34.000000 66.000000
1 1 0 0 23.956789 12.017866 12.017866 -0.078942
1 0 1 0 2.932743 1.491515 1.491515 -0.050286
1 0 0 1 -2.876918 -1.387453 -1.387453 -0.102012
2 2 0 0 -946.412199 -4941.225781 -4941.225781 8936.039362
2 1 1 0 -13.317961 -227.062023 -227.062023 440.806085
2 1 0 1 117.665130 626.369320 626.369320 -1135.073510
2 0 2 0 -68.522154 -295.619215 -295.619215 522.716276
2 0 1 1 3.459618 23.377928 23.377928 -43.296239
2 0 0 2 -64.142488 -107.672341 -107.672341 151.202194
Line search:
step= 1.00 grad=-3.2D-05 hess= 1.8D-05 energy= -705.702645 mode=downhill
new step= 0.86 predicted energy= -705.702646
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -15.36037870 -0.45575753 1.98344986
2 C 6.0000 0.63479535 -0.84169775 -0.18853020
3 H 1.0000 -0.44924897 -0.90446974 -0.11161227
4 C 6.0000 1.24366784 0.40975430 -0.24337266
5 C 6.0000 2.63382402 0.45256657 -0.33962964
6 C 6.0000 3.38668170 -0.72566708 -0.39613019
7 C 6.0000 2.82161336 -2.02052961 -0.34302849
8 C 6.0000 1.41342662 -2.00241006 -0.23639955
9 S 16.0000 3.45670097 2.08033982 -0.44642649
10 H 1.0000 -14.40832943 -0.48350696 1.83285174
11 H 1.0000 0.66418085 1.32275852 -0.21196996
12 H 1.0000 4.46530837 -0.60718756 -0.48403203
13 H 1.0000 0.87209077 -2.94896194 -0.18958100
14 H 1.0000 3.58524336 2.32401168 0.87048734
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
S 31.972070
Effective nuclear repulsion energy (a.u.) 325.0575388446
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0803430736 -0.0489076542 -0.0975580723
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O1S1 charge=-2 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 : 14
No. of electrons : 68
Alpha electrons : 34
Beta electrons : 34
Charge : -2
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: 300
number of shells: 128
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 8.0 434
C 0.70 49 16.0 434
H 0.35 45 17.0 434
S 1.00 88 17.0 590
Grid pruning is: on
Number of quadrature shells: 701
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.44002E-06
Largest S eigenvalue : 4.92447E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
1.44D-06 4.92D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O1S1 charge=-2 mult=1
Time after variat. SCF: 2219.7
Time prior to 1st pass: 2219.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251002
Stack Space remaining (MW): 62.26 62257284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -705.7026454276 -1.03D+03 2.07D-05 1.71D-06 2244.3
d= 0,ls=0.0,diis 2 -705.7026455925 -1.65D-07 2.51D-06 3.27D-07 2269.0
Total DFT energy = -705.702645592524
One electron energy = -1626.083173779402
Coulomb energy = 664.766606343406
Exchange-Corr. energy = -69.443617001107
Nuclear repulsion energy = 325.057538844579
Numeric. integr. density = 68.000006988601
Total iterative time = 49.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-8.868029D+01
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.654154 9 S s 214 0.410929 9 S s
Vector 2 Occ=2.000000D+00 E=-1.873652D+01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552632 1 O s 2 0.463938 1 O s
Vector 3 Occ=2.000000D+00 E=-1.001701D+01
MO Center= 2.6D+00, 4.5D-01, -3.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.565218 5 C s 99 0.452735 5 C s
107 0.063409 5 C s 111 -0.038358 5 C s
103 0.033602 5 C s
Vector 4 Occ=2.000000D+00 E=-9.988506D+00
MO Center= 1.2D+00, 4.0D-01, -2.4D-01, r^2= 4.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.563027 4 C s 70 0.451143 4 C s
78 0.053670 4 C s 30 0.048541 2 C s
169 -0.043139 7 C s 31 0.038981 2 C s
74 0.035325 4 C s
Vector 5 Occ=2.000000D+00 E=-9.985148D+00
MO Center= 6.4D-01, -8.3D-01, -1.9D-01, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.563001 2 C s 31 0.451153 2 C s
39 0.060241 2 C s 69 -0.048660 4 C s
43 -0.039310 2 C s 70 -0.038908 4 C s
35 0.034009 2 C s 198 0.025589 8 C s
Vector 6 Occ=2.000000D+00 E=-9.970022D+00
MO Center= 3.4D+00, -7.3D-01, -4.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565158 6 C s 128 0.452910 6 C s
136 0.063062 6 C s 43 -0.032276 2 C s
132 0.031962 6 C s 140 -0.026156 6 C s
Vector 7 Occ=2.000000D+00 E=-9.967125D+00
MO Center= 1.4D+00, -2.0D+00, -2.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565105 8 C s 186 0.452866 8 C s
194 0.064556 8 C s 198 -0.043369 8 C s
111 -0.034937 5 C s 190 0.032136 8 C s
Vector 8 Occ=2.000000D+00 E=-9.921196D+00
MO Center= 2.8D+00, -2.0D+00, -3.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.565173 7 C s 157 0.453304 7 C s
169 -0.057865 7 C s 165 0.043480 7 C s
161 0.037541 7 C s
Vector 9 Occ=2.000000D+00 E=-7.766349D+00
MO Center= 3.5D+00, 2.1D+00, -4.4D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.589716 9 S s 216 0.521152 9 S s
215 -0.320506 9 S s 214 -0.119587 9 S s
218 0.027951 9 S s
Vector 10 Occ=2.000000D+00 E=-5.729940D+00
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.513271 9 S pz 224 0.433604 9 S py
222 0.274174 9 S pz 221 0.231693 9 S py
223 0.220252 9 S px 220 0.117689 9 S px
232 0.044205 9 S pz 231 0.038091 9 S py
Vector 11 Occ=2.000000D+00 E=-5.726446D+00
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -0.486472 9 S pz 224 0.460011 9 S py
222 -0.259972 9 S pz 221 0.245911 9 S py
223 0.227460 9 S px 220 0.121597 9 S px
232 -0.041563 9 S pz 231 0.040137 9 S py
Vector 12 Occ=2.000000D+00 E=-5.720534D+00
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.632489 9 S px 220 0.338223 9 S px
224 -0.316773 9 S py 221 -0.169394 9 S py
230 0.053015 9 S px 231 -0.026568 9 S py
Vector 13 Occ=2.000000D+00 E=-6.600732D-01
MO Center= 2.1D+00, -7.9D-02, -2.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.275543 5 C s 74 0.241986 4 C s
35 0.193129 2 C s 132 0.183463 6 C s
218 0.181325 9 S s 190 0.155152 8 C s
107 0.105724 5 C s 99 -0.101190 5 C s
161 0.100326 7 C s 217 -0.100441 9 S s
Vector 14 Occ=2.000000D+00 E=-5.872741D-01
MO Center= 2.4D+00, 5.1D-01, -2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.429931 9 S s 217 -0.232879 9 S s
35 -0.225047 2 C s 219 0.195232 9 S s
190 -0.190518 8 C s 103 0.155206 5 C s
216 -0.143596 9 S s 161 -0.100716 7 C s
194 -0.093645 8 C s 31 0.082185 2 C s
Vector 15 Occ=2.000000D+00 E=-5.615676D-01
MO Center= -1.5D+01, -4.6D-01, 1.9D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.541252 1 O s 10 0.367185 1 O s
2 -0.182488 1 O s 1 -0.118614 1 O s
251 0.119144 10 H s 252 0.088019 10 H s
7 0.078861 1 O px 3 0.051023 1 O px
11 0.037148 1 O px
Vector 16 Occ=2.000000D+00 E=-5.332202D-01
MO Center= 2.3D+00, -6.0D-01, -3.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.304581 6 C s 74 -0.237213 4 C s
161 0.235844 7 C s 35 -0.176001 2 C s
136 0.119059 6 C s 128 -0.112650 6 C s
78 -0.100791 4 C s 218 -0.093291 9 S s
70 0.087627 4 C s 157 -0.085629 7 C s
Vector 17 Occ=2.000000D+00 E=-5.091905D-01
MO Center= 2.2D+00, 5.3D-02, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.359400 9 S s 190 0.261688 8 C s
217 -0.191138 9 S s 74 -0.188636 4 C s
103 -0.184555 5 C s 219 0.173894 9 S s
35 0.119020 2 C s 216 -0.117388 9 S s
132 -0.116353 6 C s 194 0.102328 8 C s
Vector 18 Occ=2.000000D+00 E=-3.976256D-01
MO Center= 1.9D+00, -6.8D-01, -2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.238843 2 C s 132 0.201443 6 C s
190 -0.154910 8 C s 161 -0.152262 7 C s
104 0.125834 5 C px 74 -0.122572 4 C s
39 0.119304 2 C s 60 0.117124 3 H s
75 -0.096132 4 C px 136 0.092510 6 C s
Vector 19 Occ=2.000000D+00 E=-3.767138D-01
MO Center= 2.2D+00, -4.1D-01, -2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.249555 5 C s 161 -0.240937 7 C s
190 0.157670 8 C s 134 0.147643 6 C py
74 -0.137411 4 C s 107 0.136732 5 C s
37 -0.127376 2 C py 218 -0.122749 9 S s
75 0.113274 4 C px 191 -0.105515 8 C px
Vector 20 Occ=2.000000D+00 E=-3.141950D-01
MO Center= 1.7D+00, -1.5D-01, -2.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.171125 11 H s 76 0.169041 4 C py
36 -0.122355 2 C px 72 0.122266 4 C py
282 0.117633 13 H s 261 0.114551 11 H s
192 -0.112712 8 C py 272 0.109368 12 H s
133 0.099571 6 C px 105 0.093546 5 C py
Vector 21 Occ=2.000000D+00 E=-2.591000D-01
MO Center= 2.7D+00, 5.5D-01, -1.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 0.235661 9 S pz 292 0.178803 14 H s
234 0.142171 9 S py 232 0.136441 9 S pz
161 -0.126747 7 C s 218 -0.115111 9 S s
291 0.115467 14 H s 78 0.111321 4 C s
136 0.111012 6 C s 219 -0.108767 9 S s
Vector 22 Occ=2.000000D+00 E=-2.444643D-01
MO Center= 2.0D+00, -6.2D-01, -2.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.172184 2 C py 134 0.169710 6 C py
75 -0.168398 4 C px 104 0.166103 5 C px
162 -0.125621 7 C px 33 0.122400 2 C py
100 0.117772 5 C px 130 0.117983 6 C py
191 0.118275 8 C px 71 -0.116952 4 C px
Vector 23 Occ=2.000000D+00 E=-2.358635D-01
MO Center= 2.0D+00, -3.4D-01, -2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.209160 2 C px 235 -0.161559 9 S pz
60 -0.157875 3 H s 133 0.152532 6 C px
32 0.146732 2 C px 59 -0.125506 3 H s
103 -0.124285 5 C s 40 0.117976 2 C px
272 0.118110 12 H s 218 0.109743 9 S s
Vector 24 Occ=2.000000D+00 E=-1.956938D-01
MO Center= 2.2D+00, 9.0D-02, -3.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 0.202171 9 S py 192 -0.167867 8 C py
235 -0.163609 9 S pz 219 0.148557 9 S s
218 0.130953 9 S s 282 0.129771 13 H s
104 -0.125469 5 C px 188 -0.117863 8 C py
231 0.108116 9 S py 105 -0.102686 5 C py
Vector 25 Occ=2.000000D+00 E=-1.901942D-01
MO Center= 2.1D+00, 9.1D-02, -3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.164034 4 C py 133 -0.156404 6 C px
37 -0.136893 2 C py 105 -0.133389 5 C py
234 0.131679 9 S py 262 0.121449 11 H s
272 -0.119691 12 H s 261 0.118417 11 H s
72 0.114445 4 C py 129 -0.110941 6 C px
Vector 26 Occ=2.000000D+00 E=-1.611907D-01
MO Center= 2.1D+00, -1.0D-01, -3.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.165852 4 C pz 38 0.161482 2 C pz
235 -0.153325 9 S pz 219 0.141159 9 S s
106 0.136457 5 C pz 193 0.130927 8 C pz
292 -0.122097 14 H s 81 0.116991 4 C pz
218 0.117441 9 S s 135 0.116684 6 C pz
Vector 27 Occ=2.000000D+00 E=-1.298452D-01
MO Center= 2.4D+00, -8.5D-01, -3.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.182577 8 C s 191 0.168875 8 C px
234 0.167846 9 S py 162 -0.157829 7 C px
140 -0.151764 6 C s 142 0.143165 6 C py
133 0.136601 6 C px 111 -0.119277 5 C s
134 0.118892 6 C py 187 0.117827 8 C px
Vector 28 Occ=2.000000D+00 E=-8.400730D-02
MO Center= 3.4D+00, 2.0D+00, -4.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.499665 9 S px 140 0.437910 6 C s
142 -0.386246 6 C py 236 0.345617 9 S px
82 -0.342054 4 C s 45 0.307215 2 C py
199 -0.293591 8 C px 169 -0.276765 7 C s
170 -0.258663 7 C px 230 0.250696 9 S px
Vector 29 Occ=2.000000D+00 E=-6.253408D-02
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.327723 1 O px 10 -0.269669 1 O s
252 0.249548 10 H s 3 0.232008 1 O px
253 0.221188 10 H s 11 0.218042 1 O px
14 -0.211753 1 O s 6 -0.204695 1 O s
251 0.167856 10 H s 2 0.066700 1 O s
Vector 30 Occ=2.000000D+00 E=-5.921869D-02
MO Center= 2.0D+00, -5.5D-01, -2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 -0.212031 5 C pz 38 0.208448 2 C pz
110 -0.192868 5 C pz 135 -0.185460 6 C pz
42 0.184214 2 C pz 193 0.178629 8 C pz
139 -0.148426 6 C pz 197 0.144738 8 C pz
102 -0.139518 5 C pz 34 0.138011 2 C pz
Vector 31 Occ=2.000000D+00 E=-4.241583D-02
MO Center= 2.1D+00, -9.2D-01, -2.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.217455 4 C pz 164 -0.205968 7 C pz
81 0.200967 4 C pz 168 -0.161630 7 C pz
193 -0.160352 8 C pz 135 -0.156902 6 C pz
197 -0.145959 8 C pz 73 0.144575 4 C pz
139 -0.144337 6 C pz 160 -0.136853 7 C pz
Vector 32 Occ=2.000000D+00 E= 3.335620D-02
MO Center= 2.9D+00, -2.1D+00, -3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.545479 9 S s 43 -0.485417 2 C s
82 -0.373766 4 C s 112 -0.285589 5 C px
165 -0.275318 7 C s 199 -0.255102 8 C px
163 0.251411 7 C py 113 -0.246051 5 C py
161 -0.233374 7 C s 167 0.226329 7 C py
Vector 33 Occ=2.000000D+00 E= 7.551887D-02
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.395731 1 O pz 13 0.339439 1 O pz
5 0.272524 1 O pz 17 0.241330 1 O pz
8 0.068998 1 O py 7 0.064608 1 O px
12 0.059183 1 O py 11 0.055407 1 O px
4 0.047516 1 O py 3 0.044493 1 O px
Vector 34 Occ=2.000000D+00 E= 7.551931D-02
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.400800 1 O py 12 0.343786 1 O py
4 0.276014 1 O py 16 0.244410 1 O py
9 -0.069981 1 O pz 13 -0.060027 1 O pz
5 -0.048193 1 O pz 17 -0.042678 1 O pz
259 0.037121 10 H py
Vector 35 Occ=0.000000D+00 E= 1.232868D-01
MO Center= 3.4D+00, 2.8D+00, 9.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 7.470385 9 S s 111 5.492528 5 C s
169 -4.346508 7 C s 43 -3.875416 2 C s
113 -3.302806 5 C py 83 -3.113429 4 C px
112 -3.086625 5 C px 294 -2.802210 14 H s
198 2.607473 8 C s 264 -1.963817 11 H s
Vector 36 Occ=0.000000D+00 E= 1.384530D-01
MO Center= -6.1D-01, -2.0D-01, -4.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.822859 8 C s 62 -4.345866 3 H s
44 -3.553620 2 C px 113 -2.749993 5 C py
112 -2.600687 5 C px 43 2.587616 2 C s
142 2.440036 6 C py 264 -2.240390 11 H s
170 2.207260 7 C px 84 1.955984 4 C py
Vector 37 Occ=0.000000D+00 E= 1.531681D-01
MO Center= 1.7D+00, -2.3D-02, -2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 12.862999 7 C s 264 6.104582 11 H s
43 -5.977080 2 C s 84 -5.668155 4 C py
142 4.317458 6 C py 111 -4.171773 5 C s
284 -3.813474 13 H s 141 3.772282 6 C px
274 -3.694382 12 H s 112 -3.232333 5 C px
Vector 38 Occ=0.000000D+00 E= 1.561555D-01
MO Center= 3.2D+00, 1.4D+00, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.235751 9 S s 43 -3.159977 2 C s
228 -2.770880 9 S py 112 -2.671297 5 C px
113 -2.553913 5 C py 284 -2.454290 13 H s
84 -2.435523 4 C py 169 2.066504 7 C s
274 -1.740649 12 H s 200 -1.709735 8 C py
Vector 39 Occ=0.000000D+00 E= 1.593526D-01
MO Center= 4.2D+00, -4.0D-01, -6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.940306 2 C s 111 -8.401563 5 C s
274 7.322016 12 H s 141 -7.076385 6 C px
198 -6.151419 8 C s 112 5.289373 5 C px
200 -4.401179 8 C py 284 -4.129240 13 H s
142 -3.808787 6 C py 199 -3.411881 8 C px
Vector 40 Occ=0.000000D+00 E= 1.726443D-01
MO Center= 3.2D-01, -9.5D-01, -1.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.744567 2 C s 62 8.247982 3 H s
44 8.146662 2 C px 112 7.905140 5 C px
198 -7.469525 8 C s 111 -7.236374 5 C s
284 -6.904103 13 H s 199 -6.647121 8 C px
140 6.138119 6 C s 142 -5.149229 6 C py
Vector 41 Occ=0.000000D+00 E= 1.802232D-01
MO Center= 2.0D+00, -3.9D-01, -1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
264 -2.455570 11 H s 62 2.345902 3 H s
44 2.061600 2 C px 111 -1.749865 5 C s
198 -1.664307 8 C s 294 1.605261 14 H s
84 1.580906 4 C py 140 1.517720 6 C s
284 -1.450768 13 H s 43 1.367118 2 C s
Vector 42 Occ=0.000000D+00 E= 1.851917D-01
MO Center= 2.5D+00, 1.0D+00, -8.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.032951 9 S s 113 -3.366029 5 C py
264 -3.381858 11 H s 274 -2.956386 12 H s
198 -2.758737 8 C s 62 2.580348 3 H s
82 2.341902 4 C s 43 -2.103909 2 C s
83 -2.075895 4 C px 141 1.981752 6 C px
Vector 43 Occ=0.000000D+00 E= 1.879759D-01
MO Center= 2.8D+00, 5.9D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.638303 9 S s 43 -2.424432 2 C s
112 -2.079156 5 C px 113 -2.081695 5 C py
294 -1.590791 14 H s 111 1.089379 5 C s
198 0.869181 8 C s 142 0.848831 6 C py
85 0.714740 4 C pz 141 0.629837 6 C px
Vector 44 Occ=0.000000D+00 E= 1.994197D-01
MO Center= -1.4D+01, -5.0D-01, 1.7D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 1.726093 10 H s 14 -1.143166 1 O s
10 0.535610 1 O s 15 -0.235011 1 O px
6 -0.181214 1 O s 258 0.076926 10 H px
27 -0.075189 1 O dyy 29 -0.074954 1 O dzz
24 -0.065430 1 O dxx 7 -0.061205 1 O px
Vector 45 Occ=0.000000D+00 E= 2.097772D-01
MO Center= 3.6D+00, 1.9D+00, -4.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 11.024408 4 C s 198 -7.243101 8 C s
45 -6.230475 2 C py 140 -5.857363 6 C s
43 5.530718 2 C s 200 -5.284975 8 C py
44 4.352369 2 C px 274 4.278566 12 H s
170 4.207243 7 C px 264 -4.083287 11 H s
Vector 46 Occ=0.000000D+00 E= 2.212749D-01
MO Center= 2.4D+00, 5.6D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 19.790727 9 S s 112 -11.968746 5 C px
113 -11.639956 5 C py 43 -8.801660 2 C s
142 8.512147 6 C py 140 -7.333099 6 C s
169 6.609359 7 C s 198 5.835548 8 C s
111 -5.729403 5 C s 141 4.737154 6 C px
Vector 47 Occ=0.000000D+00 E= 2.268232D-01
MO Center= 1.1D+00, -7.6D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 15.948381 7 C s 198 -13.825484 8 C s
111 -12.118891 5 C s 82 10.359122 4 C s
113 5.017334 5 C py 171 3.570989 7 C py
226 -3.425439 9 S s 84 -3.288213 4 C py
200 -3.223717 8 C py 142 2.829541 6 C py
Vector 48 Occ=0.000000D+00 E= 2.304337D-01
MO Center= 2.3D+00, -1.2D+00, -6.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 28.019029 7 C s 198 -25.577254 8 C s
111 -19.456582 5 C s 82 17.667408 4 C s
84 -8.745911 4 C py 113 7.590527 5 C py
171 6.529655 7 C py 200 -6.155120 8 C py
142 4.637660 6 C py 264 4.599235 11 H s
Vector 49 Occ=0.000000D+00 E= 2.402829D-01
MO Center= 3.5D+00, 2.2D+00, 4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 18.369494 9 S s 43 -10.985472 2 C s
111 9.967252 5 C s 169 -8.353777 7 C s
113 -7.958599 5 C py 112 -7.241542 5 C px
83 -5.798799 4 C px 294 -5.368601 14 H s
228 -3.642217 9 S py 82 -3.617448 4 C s
Vector 50 Occ=0.000000D+00 E= 2.468924D-01
MO Center= 2.7D+00, -9.9D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.304340 2 C s 226 -2.154948 9 S s
112 1.951654 5 C px 198 -1.657280 8 C s
85 -1.433105 4 C pz 113 1.423267 5 C py
82 1.268351 4 C s 140 1.147670 6 C s
44 0.839509 2 C px 228 0.816957 9 S py
Vector 51 Occ=0.000000D+00 E= 2.514578D-01
MO Center= 6.0D-01, -1.2D-01, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.523206 8 C s 43 7.624568 2 C s
84 4.808954 4 C py 264 -4.457924 11 H s
62 -4.346454 3 H s 199 4.270269 8 C px
44 -4.210648 2 C px 142 4.183495 6 C py
170 3.910007 7 C px 113 -3.828924 5 C py
Vector 52 Occ=0.000000D+00 E= 2.561006D-01
MO Center= 2.9D+00, 1.6D+00, -5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 23.396624 9 S s 113 -18.649497 5 C py
169 -16.862645 7 C s 198 14.183787 8 C s
82 -10.448032 4 C s 112 -8.546225 5 C px
84 8.351638 4 C py 228 -7.472165 9 S py
264 -6.817751 11 H s 227 -3.756410 9 S px
Vector 53 Occ=0.000000D+00 E= 2.617447D-01
MO Center= 6.4D-01, -7.0D-01, -9.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.073584 2 C s 111 -12.137475 5 C s
198 -11.463488 8 C s 140 10.991355 6 C s
44 10.642154 2 C px 112 9.687377 5 C px
62 9.033433 3 H s 142 -8.036498 6 C py
83 7.111946 4 C px 45 6.872068 2 C py
Vector 54 Occ=0.000000D+00 E= 2.679244D-01
MO Center= 2.1D+00, -2.8D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -6.854830 5 C s 43 6.257210 2 C s
198 -4.300999 8 C s 140 3.080219 6 C s
83 3.036938 4 C px 44 2.993835 2 C px
112 2.942736 5 C px 199 -2.433732 8 C px
142 -2.301525 6 C py 45 2.286743 2 C py
Vector 55 Occ=0.000000D+00 E= 2.736018D-01
MO Center= 1.2D+00, -1.8D+00, -2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -19.956324 5 C s 43 18.859637 2 C s
83 10.961423 4 C px 200 -9.509230 8 C py
284 -9.402103 13 H s 198 -9.320240 8 C s
199 -8.259594 8 C px 141 -6.913387 6 C px
112 6.459505 5 C px 264 5.649224 11 H s
Vector 56 Occ=0.000000D+00 E= 2.788684D-01
MO Center= 2.6D+00, 1.5D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.634978 2 C s 169 -23.766202 7 C s
198 -19.375201 8 C s 112 16.520327 5 C px
82 13.405274 4 C s 141 -13.096683 6 C px
84 11.463349 4 C py 142 -11.419143 6 C py
44 9.951512 2 C px 226 -9.780971 9 S s
Vector 57 Occ=0.000000D+00 E= 2.882836D-01
MO Center= 3.0D+00, -1.9D+00, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.051623 2 C s 111 -25.808470 5 C s
112 15.856565 5 C px 45 14.563737 2 C py
198 -13.494338 8 C s 83 12.668575 4 C px
141 -11.592596 6 C px 140 11.254354 6 C s
199 -10.372275 8 C px 142 -9.533242 6 C py
Vector 58 Occ=0.000000D+00 E= 2.917664D-01
MO Center= 1.7D+00, -1.2D+00, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.722984 5 C s 45 -3.422168 2 C py
169 -3.377048 7 C s 83 -3.339461 4 C px
46 3.274025 2 C pz 82 2.879237 4 C s
198 -2.885345 8 C s 85 -2.164040 4 C pz
43 -2.005306 2 C s 201 -1.799525 8 C pz
Vector 59 Occ=0.000000D+00 E= 2.988059D-01
MO Center= 2.0D+00, -1.9D+00, -5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.666876 8 C px 44 -5.002668 2 C px
140 -4.879759 6 C s 172 -4.822929 7 C pz
112 -4.484568 5 C px 201 4.349186 8 C pz
142 3.966522 6 C py 62 -3.676563 3 H s
284 3.473791 13 H s 198 3.354659 8 C s
Vector 60 Occ=0.000000D+00 E= 3.010318D-01
MO Center= 1.3D+00, -1.1D+00, -2.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.438383 2 C px 140 9.221555 6 C s
199 -8.693492 8 C px 62 7.921403 3 H s
112 7.012552 5 C px 284 -6.181529 13 H s
142 -5.968287 6 C py 264 -5.861698 11 H s
84 5.705253 4 C py 198 -5.280207 8 C s
Vector 61 Occ=0.000000D+00 E= 3.057738D-01
MO Center= 1.8D+00, -9.9D-01, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.311031 8 C px 44 -6.468810 2 C px
45 -6.047900 2 C py 169 -5.718888 7 C s
62 -5.615024 3 H s 284 5.430368 13 H s
111 4.908064 5 C s 141 -3.930528 6 C px
200 3.800092 8 C py 78 3.554636 4 C s
Vector 62 Occ=0.000000D+00 E= 3.096102D-01
MO Center= 2.7D+00, 3.2D-01, -6.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.125773 5 C s 114 -7.887545 5 C pz
43 -7.302556 2 C s 85 5.263337 4 C pz
143 5.009280 6 C pz 84 -4.258205 4 C py
198 -3.826613 8 C s 83 -3.383793 4 C px
226 2.913923 9 S s 142 -2.625972 6 C py
Vector 63 Occ=0.000000D+00 E= 3.224133D-01
MO Center= 1.8D+00, -7.0D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 33.510446 8 C s 82 -21.647757 4 C s
226 12.279683 9 S s 43 -11.604186 2 C s
140 -8.817611 6 C s 112 -6.767456 5 C px
170 6.068822 7 C px 83 -5.735265 4 C px
45 5.547143 2 C py 200 5.485935 8 C py
Vector 64 Occ=0.000000D+00 E= 3.306775D-01
MO Center= 2.0D+00, -1.6D+00, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 41.966739 8 C s 82 -25.492094 4 C s
111 -24.837461 5 C s 45 19.082941 2 C py
140 -14.879483 6 C s 170 13.778012 7 C px
83 13.043300 4 C px 142 12.332998 6 C py
169 10.055069 7 C s 171 9.919734 7 C py
Vector 65 Occ=0.000000D+00 E= 3.340455D-01
MO Center= 2.3D+00, -1.1D+00, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -28.993194 7 C s 43 26.662288 2 C s
199 17.094341 8 C px 83 7.184880 4 C px
142 -6.351016 6 C py 45 -5.666138 2 C py
198 5.626859 8 C s 226 -5.210967 9 S s
141 4.541428 6 C px 200 -4.436265 8 C py
Vector 66 Occ=0.000000D+00 E= 3.583049D-01
MO Center= 2.4D+00, -1.1D+00, -3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 74.791100 2 C s 169 -65.441960 7 C s
112 29.062042 5 C px 199 16.492589 8 C px
142 -15.655188 6 C py 84 14.235918 4 C py
83 11.987246 4 C px 200 -11.742477 8 C py
44 11.103047 2 C px 170 10.302874 7 C px
Vector 67 Occ=0.000000D+00 E= 3.689797D-01
MO Center= 2.3D+00, -7.3D-01, -2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 52.381682 5 C s 43 -35.581271 2 C s
198 29.586763 8 C s 169 -24.296317 7 C s
82 -20.576101 4 C s 83 -13.016510 4 C px
112 -10.939158 5 C px 200 9.453704 8 C py
84 -6.275841 4 C py 44 -6.166953 2 C px
Vector 68 Occ=0.000000D+00 E= 3.751122D-01
MO Center= 2.4D+00, 9.2D-02, -4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 72.270424 8 C s 82 -54.412867 4 C s
45 39.243360 2 C py 226 -26.729396 9 S s
83 22.008834 4 C px 84 22.076305 4 C py
200 20.195025 8 C py 169 18.420227 7 C s
199 -15.901543 8 C px 111 -15.355370 5 C s
Vector 69 Occ=0.000000D+00 E= 3.804841D-01
MO Center= 2.5D+00, -4.7D-01, -2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 70.929825 5 C s 169 -48.441595 7 C s
43 -41.840269 2 C s 83 -25.751284 4 C px
198 23.121274 8 C s 45 -20.884837 2 C py
112 -18.684410 5 C px 226 16.585142 9 S s
199 16.250687 8 C px 84 -13.637229 4 C py
Vector 70 Occ=0.000000D+00 E= 3.874302D-01
MO Center= 2.5D+00, -1.6D+00, -3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 78.123868 6 C s 82 -61.099499 4 C s
199 -59.601308 8 C px 45 55.070460 2 C py
142 -53.850569 6 C py 170 -50.047119 7 C px
171 -37.700746 7 C py 200 30.238021 8 C py
83 24.066558 4 C px 84 20.100546 4 C py
Vector 71 Occ=0.000000D+00 E= 3.958097D-01
MO Center= -1.6D+01, -4.2D-01, 2.2D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.406738 1 O px 10 0.957362 1 O s
253 -0.826337 10 H s 11 -0.676629 1 O px
14 -0.580054 1 O s 254 0.309933 10 H s
252 0.287563 10 H s 17 -0.221943 1 O pz
24 -0.219618 1 O dxx 258 -0.188340 10 H px
Vector 72 Occ=0.000000D+00 E= 4.002683D-01
MO Center= 2.5D+00, 3.1D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 50.876966 8 C s 226 41.008873 9 S s
113 -39.886595 5 C py 82 -33.042696 4 C s
112 -25.942933 5 C px 169 -24.808555 7 C s
84 14.633441 4 C py 142 10.575907 6 C py
170 10.500956 7 C px 43 -10.197334 2 C s
Vector 73 Occ=0.000000D+00 E= 4.083716D-01
MO Center= -1.4D+01, -4.9D-01, 1.8D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 4.300628 10 H s 14 -1.740029 1 O s
15 -1.168138 1 O px 254 -1.173658 10 H s
10 -1.113647 1 O s 11 -0.430229 1 O px
111 0.194903 5 C s 17 0.186232 1 O pz
7 -0.172215 1 O px 3 -0.133077 1 O px
Vector 74 Occ=0.000000D+00 E= 4.096811D-01
MO Center= 1.2D+00, -4.2D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 29.992354 5 C s 169 -18.193063 7 C s
45 -15.426420 2 C py 83 -13.527458 4 C px
199 12.676178 8 C px 82 9.697793 4 C s
198 7.109068 8 C s 44 -6.697022 2 C px
43 -5.626858 2 C s 112 -5.444927 5 C px
Vector 75 Occ=0.000000D+00 E= 4.147552D-01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.211398 1 O pz 13 -0.621700 1 O pz
16 0.266003 1 O py 15 0.198424 1 O px
5 -0.157341 1 O pz 9 -0.143684 1 O pz
12 -0.136512 1 O py 11 -0.101274 1 O px
4 -0.034549 1 O py 8 -0.031550 1 O py
Vector 76 Occ=0.000000D+00 E= 4.147571D-01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.227002 1 O py 12 -0.629612 1 O py
17 -0.268408 1 O pz 4 -0.159356 1 O py
8 -0.145513 1 O py 13 0.137775 1 O pz
5 0.034865 1 O pz 9 0.031842 1 O pz
Vector 77 Occ=0.000000D+00 E= 4.328436D-01
MO Center= 2.4D+00, 1.3D+00, -3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 22.975899 7 C s 43 -12.156299 2 C s
142 11.312956 6 C py 84 -11.235605 4 C py
140 -8.559646 6 C s 113 6.626248 5 C py
44 -6.423232 2 C px 264 6.394048 11 H s
112 -5.823841 5 C px 78 -5.594158 4 C s
Vector 78 Occ=0.000000D+00 E= 4.496135D-01
MO Center= 2.8D+00, -7.7D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.703109 2 C s 169 -15.602896 7 C s
141 -13.654739 6 C px 199 12.493334 8 C px
140 -9.090524 6 C s 274 8.936299 12 H s
170 8.449840 7 C px 44 -8.360355 2 C px
111 -8.396188 5 C s 62 -6.767773 3 H s
Vector 79 Occ=0.000000D+00 E= 4.536115D-01
MO Center= -1.5D+01, -4.7D-01, 1.9D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.995997 1 O s 253 -4.258930 10 H s
15 2.676367 1 O px 10 -2.465739 1 O s
254 -1.073986 10 H s 252 0.565339 10 H s
11 -0.460133 1 O px 17 -0.422570 1 O pz
27 0.278515 1 O dyy 29 0.276160 1 O dzz
Vector 80 Occ=0.000000D+00 E= 4.541527D-01
MO Center= 2.0D+00, -4.5D-01, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 33.933673 5 C s 169 -24.401311 7 C s
43 -17.572712 2 C s 83 -15.860503 4 C px
45 -15.068235 2 C py 199 14.037265 8 C px
200 10.093283 8 C py 112 -8.462012 5 C px
284 8.068285 13 H s 141 6.691127 6 C px
Vector 81 Occ=0.000000D+00 E= 4.600330D-01
MO Center= 2.7D+00, 1.2D+00, -6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 22.893835 7 C s 111 -13.600417 5 C s
226 -8.317849 9 S s 113 8.111428 5 C py
84 -7.916344 4 C py 83 7.389155 4 C px
142 7.095193 6 C py 200 -6.919737 8 C py
264 6.438042 11 H s 171 6.353607 7 C py
Vector 82 Occ=0.000000D+00 E= 4.694604D-01
MO Center= 1.5D+00, 1.5D-01, -2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.863675 2 C s 112 26.399744 5 C px
169 -23.053651 7 C s 140 22.433103 6 C s
142 -21.052750 6 C py 44 20.200872 2 C px
198 -19.809191 8 C s 84 18.044213 4 C py
111 -14.572549 5 C s 199 -14.415981 8 C px
Vector 83 Occ=0.000000D+00 E= 4.868965D-01
MO Center= 2.7D+00, 7.3D-01, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.113304 8 C s 111 -23.087379 5 C s
45 14.654228 2 C py 82 -14.577373 4 C s
142 14.337151 6 C py 169 14.154224 7 C s
84 10.703172 4 C py 83 10.479691 4 C px
43 9.508876 2 C s 170 7.677595 7 C px
Vector 84 Occ=0.000000D+00 E= 5.164441D-01
MO Center= 2.0D+00, -1.9D-01, -2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 9.981151 4 C s 43 9.682067 2 C s
141 -8.869440 6 C px 198 -7.045619 8 C s
45 -6.680682 2 C py 200 -6.622583 8 C py
169 -6.432198 7 C s 170 5.582635 7 C px
83 -5.305430 4 C px 112 5.050130 5 C px
Vector 85 Occ=0.000000D+00 E= 5.241930D-01
MO Center= 3.0D+00, 7.2D-01, -3.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.919321 8 C s 226 -12.397976 9 S s
142 11.938542 6 C py 140 -10.226893 6 C s
199 9.820589 8 C px 200 7.845794 8 C py
170 7.223635 7 C px 113 6.729938 5 C py
284 5.870162 13 H s 82 -5.300935 4 C s
Vector 86 Occ=0.000000D+00 E= 5.279175D-01
MO Center= 2.8D+00, 9.4D-01, -2.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.975157 8 C s 226 -10.618991 9 S s
199 8.796837 8 C px 111 6.324136 5 C s
142 6.281839 6 C py 140 -5.738994 6 C s
200 5.367002 8 C py 170 4.467002 7 C px
284 4.170373 13 H s 169 -4.084414 7 C s
Vector 87 Occ=0.000000D+00 E= 5.472409D-01
MO Center= 2.6D+00, 6.7D-01, -1.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 19.946361 5 C s 43 -10.902327 2 C s
198 10.010686 8 C s 199 8.756049 8 C px
226 -7.872766 9 S s 44 -7.383475 2 C px
45 -6.899120 2 C py 112 -6.144690 5 C px
141 5.845405 6 C px 84 -5.457306 4 C py
Vector 88 Occ=0.000000D+00 E= 5.611944D-01
MO Center= 2.5D+00, 1.7D-01, -2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 12.359970 5 C s 142 -12.028862 6 C py
198 -12.061045 8 C s 169 -10.772981 7 C s
112 8.348507 5 C px 83 -7.927414 4 C px
140 7.520415 6 C s 44 6.741626 2 C px
113 5.630429 5 C py 170 -4.778498 7 C px
Vector 89 Occ=0.000000D+00 E= 5.659505D-01
MO Center= 2.3D+00, 3.1D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 20.450206 4 C s 140 -16.956913 6 C s
45 -13.477056 2 C py 199 13.306373 8 C px
170 10.260931 7 C px 198 -10.296150 8 C s
200 -9.900936 8 C py 142 9.756849 6 C py
84 -9.641324 4 C py 43 8.940263 2 C s
Vector 90 Occ=0.000000D+00 E= 5.830192D-01
MO Center= 2.8D+00, 1.1D+00, -7.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 19.051602 5 C s 226 14.537936 9 S s
43 -13.836584 2 C s 169 -12.473985 7 C s
83 -9.466091 4 C px 112 -8.787805 5 C px
113 -8.297220 5 C py 45 -7.878919 2 C py
84 -5.604788 4 C py 78 -4.932471 4 C s
Vector 91 Occ=0.000000D+00 E= 6.007019D-01
MO Center= 2.3D+00, 6.8D-01, 9.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 7.920597 9 S s 198 7.179518 8 C s
113 -6.255310 5 C py 112 -5.367738 5 C px
78 -4.490850 4 C s 107 -4.334265 5 C s
142 4.113788 6 C py 39 -3.869166 2 C s
293 3.445818 14 H s 294 -3.293165 14 H s
Vector 92 Occ=0.000000D+00 E= 6.150877D-01
MO Center= 2.8D+00, -2.8D-01, -3.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.640873 6 C s 142 -8.654122 6 C py
140 7.322570 6 C s 169 -5.853512 7 C s
78 -5.258861 4 C s 170 -5.153059 7 C px
199 -5.096985 8 C px 111 4.076832 5 C s
171 -3.872454 7 C py 45 3.845211 2 C py
Vector 93 Occ=0.000000D+00 E= 6.312879D-01
MO Center= 2.0D+00, -1.2D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 13.867846 4 C s 198 -9.150067 8 C s
45 -8.540758 2 C py 199 6.705269 8 C px
200 -6.523129 8 C py 83 -6.314060 4 C px
43 6.128434 2 C s 169 -5.775542 7 C s
111 5.141216 5 C s 194 5.141864 8 C s
Vector 94 Occ=0.000000D+00 E= 6.398321D-01
MO Center= 1.9D+00, -1.7D-01, -2.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.852716 5 C s 43 -10.040288 2 C s
140 8.246937 6 C s 198 -7.673218 8 C s
142 -6.570687 6 C py 39 6.504904 2 C s
113 6.399571 5 C py 78 -5.070094 4 C s
226 -4.775242 9 S s 170 -4.693090 7 C px
Vector 95 Occ=0.000000D+00 E= 6.472335D-01
MO Center= 1.9D+00, -3.6D-01, -2.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 12.030358 4 C s 142 9.739329 6 C py
140 -8.933058 6 C s 169 8.231128 7 C s
111 -7.451235 5 C s 198 -6.991344 8 C s
78 -6.060182 4 C s 45 -5.844860 2 C py
170 5.409369 7 C px 199 5.389392 8 C px
Vector 96 Occ=0.000000D+00 E= 6.754913D-01
MO Center= 2.2D+00, -1.2D+00, -2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 9.140723 4 C s 165 7.007471 7 C s
45 -6.617233 2 C py 169 5.888452 7 C s
83 -5.831425 4 C px 142 5.705099 6 C py
39 5.372119 2 C s 200 -5.191970 8 C py
112 -5.002622 5 C px 194 -5.026319 8 C s
Vector 97 Occ=0.000000D+00 E= 6.870306D-01
MO Center= 1.2D+00, -6.0D-01, -2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -2.017910 6 C s 114 1.882747 5 C pz
169 1.865828 7 C s 142 1.852930 6 C py
82 1.374415 4 C s 45 -1.227605 2 C py
170 1.162987 7 C px 43 -1.136116 2 C s
83 -0.952544 4 C px 194 -0.913817 8 C s
Vector 98 Occ=0.000000D+00 E= 7.031850D-01
MO Center= 2.2D+00, -1.2D+00, -3.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 10.699328 7 C s 113 9.254008 5 C py
140 -9.215003 6 C s 226 -6.364502 9 S s
82 6.184876 4 C s 43 -5.969176 2 C s
39 5.910917 2 C s 142 5.605527 6 C py
171 5.130128 7 C py 194 -4.848044 8 C s
Vector 99 Occ=0.000000D+00 E= 7.209294D-01
MO Center= 1.7D+00, -3.2D-01, -2.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.586877 5 C s 169 -9.308408 7 C s
198 7.628584 8 C s 107 -5.509208 5 C s
43 -5.363304 2 C s 82 -4.776321 4 C s
78 3.317564 4 C s 83 -2.451461 4 C px
136 2.189319 6 C s 142 -2.060829 6 C py
Vector 100 Occ=0.000000D+00 E= 7.266887D-01
MO Center= 2.4D+00, -3.1D-01, -4.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 18.684052 5 C s 198 13.080416 8 C s
169 -12.847001 7 C s 226 -9.867250 9 S s
107 -9.091747 5 C s 82 -7.391829 4 C s
113 6.673616 5 C py 165 5.541033 7 C s
78 5.243847 4 C s 43 -4.293211 2 C s
Vector 101 Occ=0.000000D+00 E= 7.330258D-01
MO Center= 2.3D+00, -5.9D-01, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.611814 8 C s 82 -18.093625 4 C s
111 15.148914 5 C s 43 -14.785529 2 C s
112 -12.411816 5 C px 113 -10.928840 5 C py
169 -8.580768 7 C s 226 7.063298 9 S s
107 -6.718914 5 C s 44 -6.321921 2 C px
Vector 102 Occ=0.000000D+00 E= 7.397613D-01
MO Center= 2.2D+00, -1.1D+00, -2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.444450 8 C s 82 -3.348464 4 C s
112 -3.152049 5 C px 113 -3.111479 5 C py
43 -3.057964 2 C s 226 2.193778 9 S s
111 2.114523 5 C s 141 1.606787 6 C px
142 1.540481 6 C py 219 1.351779 9 S s
Vector 103 Occ=0.000000D+00 E= 7.499762D-01
MO Center= 2.5D+00, -5.6D-01, -3.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.673368 7 C s 140 5.585874 6 C s
111 -5.435349 5 C s 199 -5.171021 8 C px
45 5.056444 2 C py 138 4.321650 6 C py
170 -4.337398 7 C px 83 4.211374 4 C px
41 -4.056608 2 C py 195 3.993340 8 C px
Vector 104 Occ=0.000000D+00 E= 7.604441D-01
MO Center= 2.7D+00, -3.8D-01, -3.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.271810 8 C s 107 -5.797668 5 C s
78 4.214660 4 C s 82 -4.086358 4 C s
142 2.989215 6 C py 112 -2.939857 5 C px
44 -2.484362 2 C px 219 2.284074 9 S s
113 -2.255843 5 C py 136 2.076583 6 C s
Vector 105 Occ=0.000000D+00 E= 7.631786D-01
MO Center= 2.0D+00, -1.0D+00, -2.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 11.159009 4 C s 199 10.333533 8 C px
107 -8.924275 5 C s 165 -8.829212 7 C s
45 -8.598659 2 C py 44 -8.181413 2 C px
111 7.482064 5 C s 140 -7.205584 6 C s
194 5.552467 8 C s 82 5.428407 4 C s
Vector 106 Occ=0.000000D+00 E= 7.886686D-01
MO Center= 1.5D+00, -5.7D-01, -9.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 20.471815 6 C s 45 16.154843 2 C py
199 -16.081946 8 C px 39 -15.755827 2 C s
142 -14.940547 6 C py 78 14.336551 4 C s
82 -14.069229 4 C s 170 -12.566941 7 C px
171 -10.406065 7 C py 112 10.038162 5 C px
Vector 107 Occ=0.000000D+00 E= 7.951416D-01
MO Center= 1.2D+00, -1.0D+00, -4.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -4.208272 6 C s 39 3.844886 2 C s
142 3.632852 6 C py 198 3.194085 8 C s
199 2.932443 8 C px 112 -2.834973 5 C px
43 -2.724940 2 C s 78 -2.722767 4 C s
170 2.589140 7 C px 45 -2.555427 2 C py
Vector 108 Occ=0.000000D+00 E= 8.095967D-01
MO Center= 2.0D+00, -8.7D-01, -3.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 17.946047 5 C s 194 -17.349184 8 C s
165 13.096854 7 C s 226 -10.631263 9 S s
142 -9.598682 6 C py 113 9.443915 5 C py
169 -9.291245 7 C s 82 -9.137764 4 C s
140 9.026332 6 C s 136 -6.414348 6 C s
Vector 109 Occ=0.000000D+00 E= 8.177113D-01
MO Center= 2.3D+00, -4.9D-01, -3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.131127 2 C s 111 -27.675706 5 C s
136 -19.779988 6 C s 83 15.433663 4 C px
107 14.345273 5 C s 112 13.534572 5 C px
84 10.427335 4 C py 198 -9.241564 8 C s
45 9.124145 2 C py 165 8.808898 7 C s
Vector 110 Occ=0.000000D+00 E= 8.244475D-01
MO Center= 1.8D+00, -9.0D-01, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 20.068908 5 C s 45 -11.898405 2 C py
198 -11.509859 8 C s 43 -10.422357 2 C s
83 -10.407966 4 C px 169 -9.528157 7 C s
82 8.728182 4 C s 199 5.621452 8 C px
78 -5.374816 4 C s 200 5.154119 8 C py
Vector 111 Occ=0.000000D+00 E= 8.256828D-01
MO Center= -1.4D+01, -4.9D-01, 1.8D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 4.419426 10 H s 14 -2.061314 1 O s
252 -1.794715 10 H s 15 -1.283829 1 O px
254 -0.663005 10 H s 10 -0.447353 1 O s
258 -0.433416 10 H px 11 0.409775 1 O px
6 0.251732 1 O s 7 0.251869 1 O px
Vector 112 Occ=0.000000D+00 E= 8.350201D-01
MO Center= 1.8D+00, -2.4D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 51.855898 7 C s 43 -20.640088 2 C s
198 -20.637689 8 C s 84 -17.352368 4 C py
111 -17.326012 5 C s 113 12.719621 5 C py
82 11.835713 4 C s 78 -11.761406 4 C s
199 -11.564380 8 C px 142 10.277420 6 C py
Vector 113 Occ=0.000000D+00 E= 8.423504D-01
MO Center= 2.5D+00, -1.4D+00, -2.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.337311 5 C s 169 -5.235646 7 C s
43 -5.068742 2 C s 83 -3.842592 4 C px
142 -3.831772 6 C py 45 -2.860440 2 C py
198 -2.532217 8 C s 170 -2.311436 7 C px
200 2.236062 8 C py 140 2.200508 6 C s
Vector 114 Occ=0.000000D+00 E= 8.501164D-01
MO Center= 2.0D+00, -5.6D-01, -2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.597069 8 C s 43 -5.554167 2 C s
112 -5.454020 5 C px 82 -5.264252 4 C s
111 4.298983 5 C s 113 -4.264803 5 C py
226 3.838995 9 S s 39 3.547148 2 C s
140 -3.488162 6 C s 142 3.266197 6 C py
Vector 115 Occ=0.000000D+00 E= 8.580386D-01
MO Center= 2.3D+00, -2.4D-01, -3.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.487871 8 C s 43 -4.937005 2 C s
82 -4.091981 4 C s 112 -3.936015 5 C px
111 3.612533 5 C s 114 2.961071 5 C pz
165 2.545524 7 C s 194 -2.420151 8 C s
219 2.426156 9 S s 44 -2.313829 2 C px
Vector 116 Occ=0.000000D+00 E= 8.641174D-01
MO Center= 2.2D+00, -6.5D-01, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 41.128705 8 C s 43 -30.950912 2 C s
112 -26.716610 5 C px 82 -21.572620 4 C s
111 19.631090 5 C s 141 15.830491 6 C px
226 15.614347 9 S s 142 15.104049 6 C py
44 -14.867963 2 C px 113 -14.737639 5 C py
Vector 117 Occ=0.000000D+00 E= 8.788125D-01
MO Center= 2.6D+00, 3.9D-02, -2.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 11.138560 5 C py 226 -11.182816 9 S s
39 -9.787462 2 C s 111 8.565055 5 C s
136 7.445969 6 C s 199 7.322086 8 C px
82 5.979743 4 C s 219 -5.338414 9 S s
45 -5.298804 2 C py 112 5.203732 5 C px
Vector 118 Occ=0.000000D+00 E= 8.832255D-01
MO Center= 1.9D+00, -6.8D-01, -2.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.401895 2 C s 111 -10.881856 5 C s
39 -10.776572 2 C s 198 -10.258565 8 C s
200 -8.413014 8 C py 82 8.364225 4 C s
165 7.736900 7 C s 44 7.623601 2 C px
169 -7.324879 7 C s 112 6.012724 5 C px
Vector 119 Occ=0.000000D+00 E= 8.895658D-01
MO Center= 2.0D+00, -2.9D-01, -2.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.487277 9 S s 113 -4.557332 5 C py
198 -4.372551 8 C s 165 4.308299 7 C s
169 -4.131232 7 C s 200 -3.511855 8 C py
136 -2.647863 6 C s 142 -2.640798 6 C py
78 -2.247024 4 C s 284 -2.095572 13 H s
Vector 120 Occ=0.000000D+00 E= 9.015964D-01
MO Center= 2.4D+00, 1.1D-01, -2.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.279464 8 C s 111 -13.510673 5 C s
169 12.311364 7 C s 226 -9.461404 9 S s
142 8.731424 6 C py 194 -8.082150 8 C s
82 -7.783871 4 C s 45 7.648692 2 C py
83 5.642472 4 C px 84 5.641622 4 C py
Vector 121 Occ=0.000000D+00 E= 9.188256D-01
MO Center= 2.5D+00, 2.6D-01, -2.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 13.992223 5 C s 194 -11.747050 8 C s
111 -8.881436 5 C s 199 -7.667658 8 C px
39 7.492139 2 C s 136 -7.510592 6 C s
45 6.841296 2 C py 78 -6.378590 4 C s
44 5.617060 2 C px 82 -5.434464 4 C s
Vector 122 Occ=0.000000D+00 E= 9.432934D-01
MO Center= 2.2D+00, -8.7D-01, -2.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.755999 5 C s 107 -3.702393 5 C s
226 -2.891649 9 S s 199 2.319609 8 C px
78 2.274210 4 C s 136 2.235497 6 C s
113 2.180414 5 C py 45 -2.109068 2 C py
39 -2.031109 2 C s 84 -1.746980 4 C py
Vector 123 Occ=0.000000D+00 E= 9.639387D-01
MO Center= 2.7D+00, 3.8D-01, 4.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 12.580732 6 C s 199 -9.413862 8 C px
142 -9.016194 6 C py 45 8.503506 2 C py
170 -7.094063 7 C px 112 6.946056 5 C px
82 -6.410484 4 C s 108 -6.223983 5 C px
138 6.057601 6 C py 43 5.876938 2 C s
Vector 124 Occ=0.000000D+00 E= 9.769383D-01
MO Center= 2.2D+00, 1.7D-01, -2.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 11.719238 4 C s 39 -9.856469 2 C s
107 -5.295529 5 C s 80 -4.409556 4 C py
44 -4.072649 2 C px 108 3.928061 5 C px
169 3.773227 7 C s 84 -3.536999 4 C py
165 -3.519136 7 C s 140 -2.843019 6 C s
Vector 125 Occ=0.000000D+00 E= 9.836706D-01
MO Center= 2.5D+00, -1.5D-01, -2.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 17.462593 7 C s 198 14.491504 8 C s
136 -12.280512 6 C s 194 -11.257532 8 C s
113 -7.644949 5 C py 39 7.240849 2 C s
107 7.229286 5 C s 112 -7.063076 5 C px
82 -6.892086 4 C s 226 6.189820 9 S s
Vector 126 Occ=0.000000D+00 E= 9.861728D-01
MO Center= 1.9D+00, -7.1D-01, -2.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 3.970054 6 C s 108 -2.948907 5 C px
199 -2.891956 8 C px 136 2.807243 6 C s
45 2.717367 2 C py 138 2.639401 6 C py
82 -2.559227 4 C s 142 -2.548750 6 C py
195 2.398403 8 C px 109 2.323566 5 C py
Vector 127 Occ=0.000000D+00 E= 1.006692D+00
MO Center= 2.5D+00, -2.7D-01, -1.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.123892 6 C s 140 -11.827497 6 C s
165 -9.421899 7 C s 199 9.184408 8 C px
142 8.055300 6 C py 170 7.979738 7 C px
198 6.739539 8 C s 45 -5.953167 2 C py
171 5.476146 7 C py 167 -5.399185 7 C py
Vector 128 Occ=0.000000D+00 E= 1.016107D+00
MO Center= 2.2D+00, -1.6D-01, -1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 11.194896 4 C s 165 8.963182 7 C s
45 -8.667500 2 C py 140 -8.191752 6 C s
199 7.610373 8 C px 195 -7.448342 8 C px
78 -6.272459 4 C s 41 5.788917 2 C py
166 -5.573568 7 C px 170 5.573303 7 C px
Vector 129 Occ=0.000000D+00 E= 1.019722D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.212891 10 H pz 13 -0.454333 1 O pz
258 0.197462 10 H px 259 0.192560 10 H py
17 -0.161395 1 O pz 9 -0.104758 1 O pz
11 -0.074019 1 O px 12 -0.072130 1 O py
257 -0.065225 10 H pz 5 -0.057123 1 O pz
Vector 130 Occ=0.000000D+00 E= 1.019723D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 1.228338 10 H py 12 -0.460127 1 O py
260 -0.195799 10 H pz 16 -0.163452 1 O py
8 -0.106091 1 O py 13 0.073341 1 O pz
256 -0.066055 10 H py 4 -0.057851 1 O py
19 0.034136 1 O dxy 17 0.026054 1 O pz
Vector 131 Occ=0.000000D+00 E= 1.071371D+00
MO Center= 2.4D+00, -4.2D-01, -3.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.966394 6 C s 169 -6.827382 7 C s
165 -6.132515 7 C s 111 5.010081 5 C s
107 -4.806386 5 C s 142 -4.573242 6 C py
140 4.309019 6 C s 219 3.715917 9 S s
137 -3.402969 6 C px 194 3.278410 8 C s
Vector 132 Occ=0.000000D+00 E= 1.087177D+00
MO Center= 2.3D+00, -1.4D-01, -1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 11.433034 5 C s 78 -6.287572 4 C s
111 5.650043 5 C s 136 -5.183687 6 C s
137 3.895630 6 C px 169 -3.218503 7 C s
113 2.964383 5 C py 194 -2.949334 8 C s
79 -2.888616 4 C px 165 2.535593 7 C s
Vector 133 Occ=0.000000D+00 E= 1.098593D+00
MO Center= 2.3D+00, -1.8D-01, -1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 11.765426 5 C s 136 -9.155063 6 C s
198 5.374574 8 C s 109 -5.064673 5 C py
137 4.228113 6 C px 78 -3.572855 4 C s
80 3.174932 4 C py 165 2.624891 7 C s
196 2.629722 8 C py 111 2.520248 5 C s
Vector 134 Occ=0.000000D+00 E= 1.139701D+00
MO Center= 2.9D+00, 9.3D-01, -7.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 12.815485 4 C s 108 11.672134 5 C px
138 -7.296026 6 C py 165 -6.795000 7 C s
79 5.568007 4 C px 194 5.181577 8 C s
109 -4.397000 5 C py 136 -4.234726 6 C s
39 -4.167009 2 C s 107 -4.000139 5 C s
Vector 135 Occ=0.000000D+00 E= 1.187896D+00
MO Center= 1.9D+00, -5.5D-01, -4.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -9.827821 8 C s 39 9.195823 2 C s
78 -8.670139 4 C s 107 6.684782 5 C s
165 6.486538 7 C s 40 6.163338 2 C px
136 -3.791645 6 C s 196 -3.806793 8 C py
43 3.647843 2 C s 80 3.103198 4 C py
Vector 136 Occ=0.000000D+00 E= 1.195161D+00
MO Center= -1.6D+01, -4.4D-01, 2.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.564627 1 O px 252 -3.540712 10 H s
10 2.892620 1 O s 258 1.853787 10 H px
15 -1.233461 1 O px 14 -0.843307 1 O s
13 -0.563883 1 O pz 253 0.525320 10 H s
24 0.404977 1 O dxx 7 -0.354620 1 O px
Vector 137 Occ=0.000000D+00 E= 1.199089D+00
MO Center= 1.6D+00, -8.3D-01, -4.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 24.387528 2 C s 78 -23.004084 4 C s
194 -22.990145 8 C s 107 20.508421 5 C s
165 19.052131 7 C s 40 14.219431 2 C px
136 -13.766463 6 C s 80 9.091516 4 C py
196 -8.161202 8 C py 79 -6.880774 4 C px
Vector 138 Occ=0.000000D+00 E= 1.225512D+00
MO Center= 2.0D+00, -7.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 9.607416 9 S s 78 -8.218145 4 C s
43 -6.748188 2 C s 113 -6.681299 5 C py
169 -6.575471 7 C s 111 6.454384 5 C s
194 -6.397114 8 C s 136 -5.707425 6 C s
112 -5.363509 5 C px 83 -3.323404 4 C px
Vector 139 Occ=0.000000D+00 E= 1.231053D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.573478 1 O s 14 -3.613744 1 O s
6 -2.473931 1 O s 252 -1.455330 10 H s
27 -1.209660 1 O dyy 29 -1.208579 1 O dzz
24 -1.165002 1 O dxx 253 1.111302 10 H s
11 1.006350 1 O px 15 -0.835726 1 O px
Vector 140 Occ=0.000000D+00 E= 1.231320D+00
MO Center= 1.3D+00, -7.2D-01, -2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.221389 2 C pz 81 -1.648431 4 C pz
197 -1.476571 8 C pz 136 -1.078765 6 C s
169 -1.017866 7 C s 226 0.769112 9 S s
210 0.759741 8 C dxz 96 0.744530 4 C dyz
123 -0.723332 5 C dxz 46 -0.710176 2 C pz
Vector 141 Occ=0.000000D+00 E= 1.248098D+00
MO Center= 1.5D+00, -5.4D-01, -2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.027634 6 C s 165 -6.926980 7 C s
109 6.658377 5 C py 39 -6.529116 2 C s
194 6.419248 8 C s 107 -6.035037 5 C s
80 -5.807094 4 C py 140 5.459819 6 C s
78 4.612154 4 C s 142 -4.542989 6 C py
Vector 142 Occ=0.000000D+00 E= 1.259162D+00
MO Center= 1.7D+00, -8.6D-01, -2.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 13.971895 4 C s 39 -9.494404 2 C s
107 -9.013721 5 C s 165 -9.048349 7 C s
136 6.922309 6 C s 194 6.797750 8 C s
140 -5.857800 6 C s 108 5.772277 5 C px
82 5.718580 4 C s 79 5.267518 4 C px
Vector 143 Occ=0.000000D+00 E= 1.276105D+00
MO Center= 2.2D+00, -7.1D-01, -2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 12.842755 4 C s 165 -10.324994 7 C s
39 -10.080465 2 C s 136 9.893184 6 C s
107 -9.390676 5 C s 194 7.238716 8 C s
109 5.078305 5 C py 108 4.982416 5 C px
137 -4.885113 6 C px 80 -4.620709 4 C py
Vector 144 Occ=0.000000D+00 E= 1.310729D+00
MO Center= 2.4D+00, 6.1D-02, -2.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 15.246394 4 C s 136 14.919725 6 C s
165 -13.032663 7 C s 39 -12.938948 2 C s
107 -11.818826 5 C s 137 -7.931755 6 C px
109 7.646999 5 C py 194 7.499024 8 C s
108 6.697298 5 C px 79 6.248595 4 C px
Vector 145 Occ=0.000000D+00 E= 1.348124D+00
MO Center= 1.4D+00, -1.2D+00, -2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.298915 2 C s 78 -7.996565 4 C s
80 6.463968 4 C py 107 5.513739 5 C s
196 -4.003189 8 C py 195 3.445481 8 C px
194 -3.130328 8 C s 109 -3.058191 5 C py
35 2.709616 2 C s 199 -2.556473 8 C px
Vector 146 Occ=0.000000D+00 E= 1.358940D+00
MO Center= -1.5D+01, -4.5D-01, 2.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.664888 1 O pz 9 -0.840942 1 O pz
17 -0.704576 1 O pz 11 0.268758 1 O px
5 -0.261378 1 O pz 260 -0.184647 10 H pz
12 0.180252 1 O py 7 -0.135681 1 O px
15 -0.113806 1 O px 8 -0.091047 1 O py
Vector 147 Occ=0.000000D+00 E= 1.358941D+00
MO Center= -1.5D+01, -4.5D-01, 2.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.685736 1 O py 8 -0.851460 1 O py
16 -0.713411 1 O py 4 -0.264647 1 O py
259 -0.186949 10 H py 13 -0.185690 1 O pz
9 0.093796 1 O pz 17 0.078581 1 O pz
25 -0.036246 1 O dxy 5 0.029153 1 O pz
Vector 148 Occ=0.000000D+00 E= 1.363986D+00
MO Center= 2.0D+00, -3.4D-01, -3.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 9.140724 4 C s 165 -8.726497 7 C s
138 -5.952751 6 C py 136 -5.112080 6 C s
198 4.927639 8 C s 74 -4.234405 4 C s
79 3.136521 4 C px 167 -3.132585 7 C py
108 3.115925 5 C px 97 -2.789897 4 C dzz
Vector 149 Occ=0.000000D+00 E= 1.381940D+00
MO Center= 2.5D+00, -6.1D-01, -2.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 11.261316 5 C s 140 -8.481350 6 C s
39 -7.985797 2 C s 199 6.434127 8 C px
138 -6.243225 6 C py 198 5.994109 8 C s
226 -5.954600 9 S s 43 5.683027 2 C s
142 5.704300 6 C py 170 5.436784 7 C px
Vector 150 Occ=0.000000D+00 E= 1.391761D+00
MO Center= 2.5D+00, -4.7D-01, -2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 11.342149 7 C s 194 -10.283341 8 C s
111 -7.438525 5 C s 107 6.722961 5 C s
43 5.992983 2 C s 195 -5.466273 8 C px
109 -4.335263 5 C py 138 3.437164 6 C py
226 3.282454 9 S s 190 3.132195 8 C s
Vector 151 Occ=0.000000D+00 E= 1.419997D+00
MO Center= 1.7D+00, -9.6D-01, -2.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 14.497333 7 C s 82 13.003582 4 C s
45 -10.848310 2 C py 41 10.179386 2 C py
78 -9.730088 4 C s 136 -9.633599 6 C s
198 -8.472630 8 C s 199 7.822512 8 C px
195 -7.237856 8 C px 80 6.708546 4 C py
Vector 152 Occ=0.000000D+00 E= 1.432739D+00
MO Center= 2.0D+00, -7.6D-01, -2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.097735 2 C dyz 96 1.484784 4 C dyz
212 1.365202 8 C dyz 123 -1.332005 5 C dxz
111 1.208134 5 C s 154 1.205527 6 C dyz
181 1.136526 7 C dxz 197 1.083406 8 C pz
169 -0.932681 7 C s 226 0.890109 9 S s
Vector 153 Occ=0.000000D+00 E= 1.470830D+00
MO Center= 2.2D+00, -3.6D-01, -1.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.276744 5 C s 169 -2.219144 7 C s
226 1.943768 9 S s 39 -1.909594 2 C s
136 -1.692780 6 C s 78 1.681087 4 C s
142 -1.528822 6 C py 94 1.509468 4 C dxz
82 -1.402622 4 C s 183 1.397416 7 C dyz
Vector 154 Occ=0.000000D+00 E= 1.474168D+00
MO Center= 1.3D+00, -3.9D-01, -1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.536847 2 C s 78 -7.840575 4 C s
43 -7.671041 2 C s 111 5.287302 5 C s
41 5.125912 2 C py 107 -4.945872 5 C s
80 4.608767 4 C py 45 -4.164423 2 C py
35 -3.964245 2 C s 82 3.696916 4 C s
Vector 155 Occ=0.000000D+00 E= 1.493706D+00
MO Center= 2.5D+00, 8.7D-01, 1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.064825 5 C s 43 -7.539688 2 C s
39 7.381730 2 C s 83 -4.823737 4 C px
78 -4.295546 4 C s 194 -3.894859 8 C s
45 -3.331428 2 C py 80 3.094046 4 C py
79 2.609733 4 C px 84 -2.519128 4 C py
Vector 156 Occ=0.000000D+00 E= 1.517186D+00
MO Center= 1.1D+00, -5.2D-01, -2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 9.544451 4 C s 107 -7.713691 5 C s
165 5.741364 7 C s 169 -3.908945 7 C s
74 -3.511262 4 C s 39 -3.418759 2 C s
111 3.177356 5 C s 92 -2.934794 4 C dxx
136 2.777132 6 C s 195 -2.753928 8 C px
Vector 157 Occ=0.000000D+00 E= 1.525352D+00
MO Center= 2.2D+00, -4.5D-01, -2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 5.182765 4 C s 111 4.429204 5 C s
107 -4.376530 5 C s 169 -2.809198 7 C s
165 2.406645 7 C s 79 2.238219 4 C px
43 -2.038802 2 C s 108 1.875495 5 C px
84 -1.708009 4 C py 194 -1.659592 8 C s
Vector 158 Occ=0.000000D+00 E= 1.530457D+00
MO Center= 1.9D+00, -2.3D-01, -3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.853248 5 C s 136 -6.109588 6 C s
169 -5.840118 7 C s 109 -5.304349 5 C py
39 5.059281 2 C s 78 -5.020344 4 C s
80 4.626959 4 C py 138 -4.286216 6 C py
41 4.181711 2 C py 45 -4.096831 2 C py
Vector 159 Occ=0.000000D+00 E= 1.547817D+00
MO Center= 2.1D+00, -1.1D+00, -2.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.269705 2 C s 107 -11.030859 5 C s
194 -9.715764 8 C s 43 -8.906050 2 C s
78 7.560284 4 C s 198 7.540970 8 C s
82 -6.825898 4 C s 111 6.711960 5 C s
196 -6.118385 8 C py 195 4.886010 8 C px
Vector 160 Occ=0.000000D+00 E= 1.553717D+00
MO Center= 1.7D+00, -5.3D-01, -2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 9.382055 4 C s 39 -8.415888 2 C s
136 -7.458899 6 C s 41 -7.241814 2 C py
43 6.936344 2 C s 107 6.869025 5 C s
45 6.567672 2 C py 83 6.276826 4 C px
82 -5.787823 4 C s 79 -5.695636 4 C px
Vector 161 Occ=0.000000D+00 E= 1.565605D+00
MO Center= 2.5D+00, -1.1D+00, -2.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -8.139044 7 C s 107 7.852807 5 C s
138 -7.148309 6 C py 169 5.815885 7 C s
78 5.557562 4 C s 108 4.901838 5 C px
111 -4.225058 5 C s 194 -3.244055 8 C s
109 -3.224983 5 C py 166 -3.174172 7 C px
Vector 162 Occ=0.000000D+00 E= 1.569057D+00
MO Center= 2.3D+00, -7.7D-01, -3.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 15.775654 5 C s 111 -8.989072 5 C s
78 -7.980485 4 C s 169 7.216172 7 C s
165 -6.806997 7 C s 198 -6.225370 8 C s
39 4.890279 2 C s 109 -4.752855 5 C py
138 -4.229869 6 C py 80 4.104146 4 C py
Vector 163 Occ=0.000000D+00 E= 1.582847D+00
MO Center= 2.5D+00, -1.2D+00, -3.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.451476 6 C s 226 -7.321923 9 S s
112 6.543033 5 C px 113 6.385410 5 C py
41 -6.224168 2 C py 108 -6.189509 5 C px
79 -6.077756 4 C px 45 5.501652 2 C py
199 -5.513365 8 C px 140 5.314435 6 C s
Vector 164 Occ=0.000000D+00 E= 1.588167D+00
MO Center= 2.3D+00, -1.2D+00, -2.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.913783 2 C s 194 -7.824411 8 C s
43 6.920174 2 C s 136 6.633200 6 C s
111 -6.286894 5 C s 78 -4.894025 4 C s
170 4.662395 7 C px 107 -4.623047 5 C s
200 -4.104910 8 C py 166 -4.077484 7 C px
Vector 165 Occ=0.000000D+00 E= 1.603359D+00
MO Center= 2.0D+00, -2.8D-01, -2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 11.350654 4 C s 165 9.519099 7 C s
107 -8.965408 5 C s 108 8.207764 5 C px
39 -8.140766 2 C s 79 7.405507 4 C px
198 6.517327 8 C s 82 -5.598654 4 C s
136 -5.578919 6 C s 138 -4.999037 6 C py
Vector 166 Occ=0.000000D+00 E= 1.619832D+00
MO Center= 1.7D+00, -8.9D-01, -2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 16.182899 8 C s 111 -10.290871 5 C s
82 9.008472 4 C s 198 -9.034534 8 C s
43 8.109236 2 C s 165 -6.728251 7 C s
107 5.986818 5 C s 136 -5.822786 6 C s
140 -5.416594 6 C s 169 5.414885 7 C s
Vector 167 Occ=0.000000D+00 E= 1.647441D+00
MO Center= -1.5D+01, -4.8D-01, 1.8D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.278245 1 O s 258 2.261262 10 H px
253 -2.162727 10 H s 252 -1.590203 10 H s
14 1.002087 1 O s 7 0.791509 1 O px
15 0.648034 1 O px 11 0.597251 1 O px
260 -0.357705 10 H pz 6 0.331261 1 O s
Vector 168 Occ=0.000000D+00 E= 1.673238D+00
MO Center= 2.2D+00, -1.0D+00, -3.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 18.479253 5 C s 165 13.912320 7 C s
78 -13.151544 4 C s 39 12.388463 2 C s
136 -11.052424 6 C s 199 -5.566610 8 C px
111 -5.047257 5 C s 137 5.013811 6 C px
169 4.777427 7 C s 194 -4.765218 8 C s
Vector 169 Occ=0.000000D+00 E= 1.710860D+00
MO Center= 2.6D+00, -4.7D-02, -8.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.796573 6 C s 165 -15.790539 7 C s
194 11.651267 8 C s 107 -10.318630 5 C s
78 9.029836 4 C s 39 -8.483767 2 C s
198 -6.503326 8 C s 219 -6.462486 9 S s
43 -6.073875 2 C s 113 5.896683 5 C py
Vector 170 Occ=0.000000D+00 E= 1.717058D+00
MO Center= 2.2D+00, -6.6D-01, -5.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.146465 6 C s 165 -13.630339 7 C s
194 12.141908 8 C s 169 7.359285 7 C s
43 -6.783551 2 C s 78 6.401926 4 C s
107 -6.316902 5 C s 39 -5.829156 2 C s
84 -4.555139 4 C py 198 -4.472230 8 C s
Vector 171 Occ=0.000000D+00 E= 1.726891D+00
MO Center= 1.0D+00, -9.1D-01, -2.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.904219 2 C s 198 -20.865810 8 C s
39 -16.679335 2 C s 111 -16.272404 5 C s
112 15.513901 5 C px 194 12.187543 8 C s
44 10.040392 2 C px 82 9.397319 4 C s
140 8.946811 6 C s 142 -8.939564 6 C py
Vector 172 Occ=0.000000D+00 E= 1.737037D+00
MO Center= 2.9D+00, 6.3D-01, -3.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 12.917531 5 C s 136 -12.880829 6 C s
194 -12.047122 8 C s 165 11.537876 7 C s
219 -9.969422 9 S s 78 -9.525593 4 C s
112 8.744141 5 C px 198 -8.619595 8 C s
142 -7.625314 6 C py 169 -7.448936 7 C s
Vector 173 Occ=0.000000D+00 E= 1.745548D+00
MO Center= 1.8D+00, -4.8D-01, -2.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 29.836082 7 C s 111 -14.459565 5 C s
78 -13.406580 4 C s 198 -12.568061 8 C s
82 8.776640 4 C s 84 -8.353136 4 C py
113 7.354126 5 C py 165 -6.976238 7 C s
142 6.612198 6 C py 43 -6.245240 2 C s
Vector 174 Occ=0.000000D+00 E= 1.797535D+00
MO Center= 2.1D+00, -8.8D-01, -2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -2.902260 6 C dyz 57 2.775193 2 C dyz
123 2.505792 5 C dxz 210 -2.464179 8 C dxz
94 2.325195 4 C dxz 181 -2.308879 7 C dxz
183 -1.541045 7 C dyz 212 1.530668 8 C dyz
125 -1.390708 5 C dyz 96 1.353514 4 C dyz
Vector 175 Occ=0.000000D+00 E= 1.865391D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.813427 1 O dyy 29 -0.791610 1 O dzz
28 -0.585387 1 O dyz 26 -0.267497 1 O dxz
25 -0.045174 1 O dxy
Vector 176 Occ=0.000000D+00 E= 1.865391D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.604908 1 O dyz 27 0.292508 1 O dyy
29 -0.292828 1 O dzz 25 0.270916 1 O dxy
26 -0.045858 1 O dxz
Vector 177 Occ=0.000000D+00 E= 1.867299D+00
MO Center= 2.5D+00, -1.2D+00, -3.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 9.752660 6 C s 199 -8.998510 8 C px
198 -8.843451 8 C s 194 8.164797 8 C s
142 -7.879219 6 C py 45 7.015153 2 C py
111 -6.922510 5 C s 43 5.979082 2 C s
170 -5.737622 7 C px 83 5.167083 4 C px
Vector 178 Occ=0.000000D+00 E= 1.892235D+00
MO Center= 2.3D+00, -9.7D-01, -3.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.378537 6 C s 140 -5.518596 6 C s
167 -3.742438 7 C py 200 -3.616472 8 C py
82 3.562715 4 C s 138 -3.489109 6 C py
165 -3.450675 7 C s 170 3.388928 7 C px
39 -3.348483 2 C s 199 3.141671 8 C px
Vector 179 Occ=0.000000D+00 E= 1.914301D+00
MO Center= 2.7D+00, 4.2D-01, -3.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -4.702760 6 C s 39 4.371774 2 C s
272 3.587938 12 H s 82 -3.401893 4 C s
60 -2.613966 3 H s 45 2.571460 2 C py
150 -2.557472 6 C dxx 199 -2.326080 8 C px
84 2.305235 4 C py 140 2.299025 6 C s
Vector 180 Occ=0.000000D+00 E= 1.954839D+00
MO Center= 2.8D+00, 6.2D-01, -3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.804595 2 C s 82 6.486818 4 C s
198 -4.799193 8 C s 111 -4.202168 5 C s
200 -3.876812 8 C py 45 -3.492793 2 C py
60 -3.432078 3 H s 140 -3.209258 6 C s
170 2.916370 7 C px 53 2.900281 2 C dxx
Vector 181 Occ=0.000000D+00 E= 1.986626D+00
MO Center= 3.4D+00, 1.9D+00, -4.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 3.602482 9 S pz 226 2.892993 9 S s
136 -2.285283 6 C s 78 -2.178500 4 C s
107 2.148694 5 C s 292 -2.041337 14 H s
232 -1.871977 9 S pz 113 -1.699760 5 C py
250 1.603327 9 S dzz 238 -1.553675 9 S pz
Vector 182 Occ=0.000000D+00 E= 2.089670D+00
MO Center= 2.4D+00, 5.1D-01, -3.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 7.769262 4 C s 108 7.170563 5 C px
79 5.242126 4 C px 138 -4.276404 6 C py
39 -4.021729 2 C s 107 -3.568323 5 C s
93 3.507277 4 C dxy 122 2.986350 5 C dxy
111 -2.762380 5 C s 40 -2.644739 2 C px
Vector 183 Occ=0.000000D+00 E= 2.119310D+00
MO Center= 2.9D+00, 5.3D-01, -3.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.093700 8 C s 109 -4.078483 5 C py
136 -3.714314 6 C s 107 3.526927 5 C s
142 3.220956 6 C py 140 -2.988210 6 C s
226 -2.826805 9 S s 153 -2.766700 6 C dyy
138 -2.725232 6 C py 121 2.637982 5 C dxx
Vector 184 Occ=0.000000D+00 E= 2.153648D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.946051 1 O dxz 260 -0.842876 10 H pz
13 0.492612 1 O pz 24 0.316249 1 O dxx
29 -0.315743 1 O dzz 258 -0.133568 10 H px
11 0.078040 1 O px 257 0.063358 10 H pz
28 -0.060975 1 O dyz 9 -0.043672 1 O pz
Vector 185 Occ=0.000000D+00 E= 2.153649D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.018542 1 O dxy 259 -0.853041 10 H py
12 0.498551 1 O py 28 -0.318773 1 O dyz
256 0.064122 10 H py 27 -0.058881 1 O dyy
24 0.054687 1 O dxx 8 -0.044200 1 O py
26 -0.035187 1 O dxz 4 -0.025508 1 O py
Vector 186 Occ=0.000000D+00 E= 2.160010D+00
MO Center= 1.4D+00, -2.5D-01, -2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.950653 4 C dxy 122 6.210281 5 C dxy
78 6.074707 4 C s 54 5.099416 2 C dxy
41 -4.111239 2 C py 107 -4.063790 5 C s
262 4.020317 11 H s 198 -3.613926 8 C s
138 3.499576 6 C py 109 3.152679 5 C py
Vector 187 Occ=0.000000D+00 E= 2.185030D+00
MO Center= 1.5D+00, -2.7D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.120573 2 C s 43 4.876286 2 C s
78 -4.508861 4 C s 92 -4.382106 4 C dxx
56 4.015175 2 C dyy 262 3.444911 11 H s
111 -3.254256 5 C s 74 -3.021065 4 C s
80 2.677505 4 C py 196 -2.672149 8 C py
Vector 188 Occ=0.000000D+00 E= 2.202542D+00
MO Center= 2.0D+00, -1.1D+00, -2.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.805046 7 C s 93 4.689133 4 C dxy
262 4.366107 11 H s 195 -3.937917 8 C px
136 -3.068625 6 C s 208 2.827224 8 C dxx
169 2.769276 7 C s 95 -2.753421 4 C dyy
122 2.728438 5 C dxy 39 -2.705216 2 C s
Vector 189 Occ=0.000000D+00 E= 2.243942D+00
MO Center= 2.3D+00, -1.2D+00, -3.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 6.281441 8 C dxy 180 5.902382 7 C dxy
93 -5.318547 4 C dxy 153 -5.089393 6 C dyy
208 -4.983944 8 C dxx 56 4.933970 2 C dyy
122 -4.504058 5 C dxy 179 4.421821 7 C dxx
161 3.846820 7 C s 262 -3.525787 11 H s
Vector 190 Occ=0.000000D+00 E= 2.358931D+00
MO Center= 3.0D+00, 1.2D+00, -4.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.378983 4 C dyy 74 5.117159 4 C s
198 4.943695 8 C s 78 -4.877316 4 C s
262 -4.702023 11 H s 107 4.249198 5 C s
35 -3.898631 2 C s 124 -3.779041 5 C dyy
53 -3.660238 2 C dxx 39 3.488936 2 C s
Vector 191 Occ=0.000000D+00 E= 2.370921D+00
MO Center= 3.3D+00, 1.7D+00, -4.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.454464 8 C s 136 -3.113568 6 C s
95 3.088288 4 C dyy 74 3.055191 4 C s
107 2.843007 5 C s 262 -2.700397 11 H s
78 -2.559456 4 C s 35 -2.292471 2 C s
39 2.250377 2 C s 121 -2.259939 5 C dxx
Vector 192 Occ=0.000000D+00 E= 2.418754D+00
MO Center= 3.3D+00, 1.9D+00, -4.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.424441 5 C s 262 -2.559281 11 H s
53 -2.504630 2 C dxx 95 2.439021 4 C dyy
74 2.367940 4 C s 219 -2.205072 9 S s
60 2.154605 3 H s 35 -1.997925 2 C s
165 -1.764203 7 C s 93 -1.625312 4 C dxy
Vector 193 Occ=0.000000D+00 E= 2.498805D+00
MO Center= 2.4D+00, 1.5D-01, -3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 9.128960 2 C dxx 60 -8.370548 3 H s
35 5.909345 2 C s 282 5.847015 13 H s
211 -5.699034 8 C dyy 262 5.388347 11 H s
39 -4.990866 2 C s 95 -4.774882 4 C dyy
93 4.083525 4 C dxy 190 -4.000719 8 C s
Vector 194 Occ=0.000000D+00 E= 2.521453D+00
MO Center= 3.3D+00, 1.8D+00, -4.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 8.797655 4 C s 39 -5.668732 2 C s
108 4.945723 5 C px 140 -3.978446 6 C s
82 3.730856 4 C s 136 -3.358862 6 C s
53 3.181648 2 C dxx 142 3.167985 6 C py
111 -2.940950 5 C s 60 -2.762643 3 H s
Vector 195 Occ=0.000000D+00 E= 2.529814D+00
MO Center= 3.0D+00, 1.1D+00, -3.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.952325 2 C dxx 60 -4.709218 3 H s
136 -4.650897 6 C s 39 -4.054717 2 C s
282 4.036012 13 H s 211 -3.527305 8 C dyy
107 3.488306 5 C s 150 3.366554 6 C dxx
209 -3.163801 8 C dxy 272 -2.814986 12 H s
Vector 196 Occ=0.000000D+00 E= 2.544817D+00
MO Center= -1.5D+01, -4.6D-01, 1.9D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.172007 10 H s 10 -5.493112 1 O s
11 -3.746366 1 O px 258 -2.703603 10 H px
253 -1.951444 10 H s 14 1.574967 1 O s
24 -1.505437 1 O dxx 15 1.045653 1 O px
251 -0.861391 10 H s 26 0.664520 1 O dxz
Vector 197 Occ=0.000000D+00 E= 2.682743D+00
MO Center= 3.1D+00, 1.3D+00, -3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.269822 5 C s 169 -4.033297 7 C s
43 -3.455221 2 C s 107 -3.364215 5 C s
109 -3.029176 5 C py 93 2.802193 4 C dxy
83 -2.663099 4 C px 262 2.381537 11 H s
234 -2.279446 9 S py 142 -2.172998 6 C py
Vector 198 Occ=0.000000D+00 E= 2.826524D+00
MO Center= 2.7D+00, 7.3D-01, 9.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.686370 5 C s 198 -3.423708 8 C s
219 -3.221655 9 S s 142 -2.577615 6 C py
113 2.563759 5 C py 292 2.364759 14 H s
84 -2.328753 4 C py 43 -2.249408 2 C s
169 -1.895291 7 C s 83 -1.794276 4 C px
Vector 199 Occ=0.000000D+00 E= 2.857667D+00
MO Center= 2.6D+00, 5.5D-01, 1.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.420473 5 C s 43 -3.630132 2 C s
198 -3.192200 8 C s 169 -3.053902 7 C s
142 -2.881476 6 C py 219 -2.847839 9 S s
292 2.744581 14 H s 83 -2.671638 4 C px
84 -2.629570 4 C py 45 -2.140767 2 C py
Vector 200 Occ=0.000000D+00 E= 2.936208D+00
MO Center= -1.5D+01, -4.7D-01, 1.9D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.120472 1 O s 27 -1.385410 1 O dyy
29 -1.350142 1 O dzz 251 -1.228888 10 H s
11 1.207580 1 O px 253 -1.036481 10 H s
258 0.650238 10 H px 14 -0.515368 1 O s
6 -0.503362 1 O s 26 -0.461593 1 O dxz
Vector 201 Occ=0.000000D+00 E= 2.995238D+00
MO Center= 2.0D+00, -8.9D-01, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.945746 5 C s 169 -0.999892 7 C s
135 0.930180 6 C pz 38 -0.915627 2 C pz
193 -0.859465 8 C pz 43 -0.854352 2 C s
142 -0.798045 6 C py 83 -0.758414 4 C px
107 -0.751120 5 C s 106 0.707768 5 C pz
Vector 202 Occ=0.000000D+00 E= 3.003664D+00
MO Center= 1.4D+00, -6.5D-01, -2.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.218617 4 C pz 193 -1.009924 8 C pz
73 -0.897482 4 C pz 189 0.757914 8 C pz
57 -0.695795 2 C dyz 123 0.502561 5 C dxz
38 0.498997 2 C pz 111 0.391721 5 C s
135 -0.371335 6 C pz 164 -0.371154 7 C pz
Vector 203 Occ=0.000000D+00 E= 3.027370D+00
MO Center= 2.2D+00, -4.3D-01, -2.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.378540 5 C s 43 -1.281692 2 C s
142 -1.165337 6 C py 169 -1.118939 7 C s
198 -1.032976 8 C s 135 -1.023057 6 C pz
38 -0.879374 2 C pz 107 -0.880798 5 C s
83 -0.854909 4 C px 84 -0.816439 4 C py
Vector 204 Occ=0.000000D+00 E= 3.038551D+00
MO Center= 6.6D-01, -9.8D-01, -1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.658203 3 H s 43 3.968139 2 C s
40 3.006299 2 C px 198 2.645239 8 C s
282 2.576807 13 H s 226 -2.438414 9 S s
109 1.889694 5 C py 53 -1.875341 2 C dxx
39 1.684130 2 C s 262 1.513676 11 H s
Vector 205 Occ=0.000000D+00 E= 3.052853D+00
MO Center= 2.5D+00, -9.5D-01, -3.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.724037 5 C s 198 -1.684163 8 C s
43 -1.529557 2 C s 169 -1.293490 7 C s
164 -1.258127 7 C pz 142 -1.218756 6 C py
83 -1.199770 4 C px 84 -1.157415 4 C py
45 -1.027034 2 C py 106 1.021846 5 C pz
Vector 206 Occ=0.000000D+00 E= 3.160259D+00
MO Center= 2.0D+00, -3.6D-01, -3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.754836 11 H s 78 4.325093 4 C s
80 -4.229022 4 C py 272 -3.611216 12 H s
39 -3.079139 2 C s 165 2.561410 7 C s
79 2.542913 4 C px 137 2.353441 6 C px
107 -2.232762 5 C s 132 2.240019 6 C s
Vector 207 Occ=0.000000D+00 E= 3.204944D+00
MO Center= 2.4D+00, -1.2D+00, -3.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.884959 6 C s 137 -3.678459 6 C px
282 -3.533614 13 H s 198 -3.483161 8 C s
272 3.389870 12 H s 82 3.293418 4 C s
194 -3.152595 8 C s 43 2.947818 2 C s
196 -2.934722 8 C py 107 -2.854466 5 C s
Vector 208 Occ=0.000000D+00 E= 3.215757D+00
MO Center= 2.1D+00, -6.5D-01, -3.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.383926 6 C s 107 -3.302455 5 C s
137 -3.217792 6 C px 272 3.212752 12 H s
140 3.109390 6 C s 282 -2.860010 13 H s
196 -2.321936 8 C py 194 -2.208039 8 C s
132 -2.101087 6 C s 142 -2.074897 6 C py
Vector 209 Occ=0.000000D+00 E= 3.257144D+00
MO Center= 1.8D+00, -7.0D-01, -2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.368073 5 C s 198 -1.326503 8 C s
113 1.139525 5 C py 142 -1.079075 6 C py
136 0.988829 6 C s 226 -0.964609 9 S s
140 0.829601 6 C s 49 -0.799519 2 C dxz
112 0.766889 5 C px 107 -0.762748 5 C s
Vector 210 Occ=0.000000D+00 E= 3.279340D+00
MO Center= 1.9D+00, -6.4D-01, -2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.860866 2 C dyz 117 0.767857 5 C dxz
88 -0.755170 4 C dxz 148 0.733084 6 C dyz
198 -0.619720 8 C s 204 0.615791 8 C dxz
175 -0.543376 7 C dxz 82 0.538758 4 C s
111 0.485157 5 C s 169 -0.473311 7 C s
Vector 211 Occ=0.000000D+00 E= 3.324259D+00
MO Center= 2.2D+00, -1.0D+00, -2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.344864 5 C s 164 0.999107 7 C pz
106 0.805971 5 C pz 113 0.807188 5 C py
198 -0.767306 8 C s 55 0.747156 2 C dxz
142 -0.745976 6 C py 193 -0.741824 8 C pz
160 -0.688942 7 C pz 77 -0.673304 4 C pz
Vector 212 Occ=0.000000D+00 E= 3.351232D+00
MO Center= 2.0D+00, -5.9D-01, -2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 8.871638 4 C s 39 -5.934083 2 C s
194 4.349878 8 C s 40 -3.974947 2 C px
107 -3.780852 5 C s 136 3.568453 6 C s
80 -3.402383 4 C py 226 -2.877362 9 S s
60 -2.506383 3 H s 113 2.279461 5 C py
Vector 213 Occ=0.000000D+00 E= 3.375059D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.619233 1 O s 24 -2.362684 1 O dxx
14 -1.959436 1 O s 29 -1.902851 1 O dzz
27 -1.891450 1 O dyy 253 0.909430 10 H s
251 0.769500 10 H s 252 -0.554561 10 H s
6 -0.475472 1 O s 2 -0.355400 1 O s
Vector 214 Occ=0.000000D+00 E= 3.390429D+00
MO Center= 1.9D+00, -6.1D-01, -2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.310386 4 C s 39 -2.916518 2 C s
165 -2.026919 7 C s 198 1.871746 8 C s
80 -1.818925 4 C py 82 -1.625984 4 C s
111 -1.586883 5 C s 136 1.573909 6 C s
74 -1.471166 4 C s 226 -1.451203 9 S s
Vector 215 Occ=0.000000D+00 E= 3.445117D+00
MO Center= 2.1D+00, -9.1D-01, -2.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.633331 8 C s 198 -4.256359 8 C s
107 -4.183851 5 C s 82 3.669321 4 C s
39 -3.436844 2 C s 136 2.812452 6 C s
78 2.595025 4 C s 79 2.568876 4 C px
153 -2.511905 6 C dyy 190 -2.280093 8 C s
Vector 216 Occ=0.000000D+00 E= 3.463512D+00
MO Center= 2.1D+00, -7.4D-01, -2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.934790 2 C s 272 2.299947 12 H s
40 1.958092 2 C px 194 -1.918197 8 C s
78 -1.868877 4 C s 282 -1.869527 13 H s
80 1.797873 4 C py 107 -1.779927 5 C s
138 -1.735852 6 C py 137 -1.633902 6 C px
Vector 217 Occ=0.000000D+00 E= 3.487479D+00
MO Center= 1.9D+00, -5.5D-01, -2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.070397 2 C s 194 -3.578452 8 C s
136 -3.428858 6 C s 40 3.377299 2 C px
196 -2.808930 8 C py 80 2.775717 4 C py
108 2.610353 5 C px 35 -2.466372 2 C s
262 -2.326415 11 H s 111 -2.286756 5 C s
Vector 218 Occ=0.000000D+00 E= 3.502866D+00
MO Center= 2.0D+00, -3.2D-01, -2.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.449232 5 C s 39 3.043714 2 C s
43 -2.325647 2 C s 169 2.186947 7 C s
137 1.852448 6 C px 151 -1.769227 6 C dxy
180 -1.656014 7 C dxy 272 -1.661238 12 H s
103 -1.633507 5 C s 209 -1.605191 8 C dxy
Vector 219 Occ=0.000000D+00 E= 3.511919D+00
MO Center= 2.1D+00, -1.0D+00, -3.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.828261 6 C dxz 177 -0.807171 7 C dyz
49 0.772360 2 C dxz 210 0.755337 8 C dxz
55 -0.738697 2 C dxz 90 -0.632847 4 C dyz
152 -0.625182 6 C dxz 204 -0.589488 8 C dxz
111 0.565693 5 C s 175 0.563089 7 C dxz
Vector 220 Occ=0.000000D+00 E= 3.520391D+00
MO Center= 1.7D+00, -4.9D-01, -2.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.879637 2 C s 117 0.853213 5 C dxz
206 0.847589 8 C dyz 51 -0.834936 2 C dyz
107 -0.818994 5 C s 96 -0.794228 4 C dyz
57 0.723181 2 C dyz 94 0.633854 4 C dxz
123 -0.613810 5 C dxz 90 0.592598 4 C dyz
Vector 221 Occ=0.000000D+00 E= 3.535444D+00
MO Center= 1.7D+00, -7.8D-01, -2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.889047 5 C s 165 -2.597340 7 C s
169 -2.481401 7 C s 282 2.176928 13 H s
35 2.099276 2 C s 109 -2.087033 5 C py
79 -2.006084 4 C px 195 1.676864 8 C px
80 1.626711 4 C py 60 -1.571029 3 H s
Vector 222 Occ=0.000000D+00 E= 3.552958D+00
MO Center= 2.0D+00, -1.1D+00, -2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.456240 5 C s 194 -3.355929 8 C s
111 -3.131806 5 C s 43 2.512192 2 C s
165 -1.962287 7 C s 44 1.887898 2 C px
40 1.746381 2 C px 138 -1.684419 6 C py
112 1.641236 5 C px 84 1.532820 4 C py
Vector 223 Occ=0.000000D+00 E= 3.560236D+00
MO Center= 1.9D+00, -9.7D-01, -2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.609679 5 C s 194 -3.961818 8 C s
40 2.151546 2 C px 39 2.131412 2 C s
44 2.131717 2 C px 79 -2.028629 4 C px
78 -1.729451 4 C s 112 1.728810 5 C px
84 1.481873 4 C py 199 -1.381647 8 C px
Vector 224 Occ=0.000000D+00 E= 3.584551D+00
MO Center= 1.7D+00, -6.8D-01, -2.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.058883 2 C s 136 -5.472775 6 C s
111 4.772940 5 C s 78 -4.265925 4 C s
107 4.049747 5 C s 80 3.442598 4 C py
109 -2.802893 5 C py 169 -2.749115 7 C s
43 -2.688110 2 C s 262 -2.274825 11 H s
Vector 225 Occ=0.000000D+00 E= 3.593708D+00
MO Center= 2.1D+00, -5.5D-01, -2.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.774069 6 C s 111 -3.193127 5 C s
39 -2.963747 2 C s 78 2.212275 4 C s
43 2.148489 2 C s 109 2.010990 5 C py
80 -1.809512 4 C py 107 -1.733516 5 C s
169 1.596656 7 C s 137 -1.462387 6 C px
Vector 226 Occ=0.000000D+00 E= 3.650732D+00
MO Center= 2.1D+00, -2.2D-01, -2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 6.715352 4 C s 39 -3.826220 2 C s
74 -3.641459 4 C s 107 -2.682685 5 C s
194 2.684170 8 C s 60 -2.543854 3 H s
262 2.413587 11 H s 35 2.265096 2 C s
40 -2.230552 2 C px 136 -2.143698 6 C s
Vector 227 Occ=0.000000D+00 E= 3.687591D+00
MO Center= 1.9D+00, -7.8D-01, -2.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.576974 8 C s 39 -6.892546 2 C s
165 -6.237861 7 C s 78 5.885441 4 C s
40 -4.600874 2 C px 169 4.457145 7 C s
60 -3.411898 3 H s 80 -2.992136 4 C py
35 2.828315 2 C s 107 -2.747323 5 C s
Vector 228 Occ=0.000000D+00 E= 3.713635D+00
MO Center= 1.9D+00, -1.1D+00, -2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.890203 2 C s 78 -4.737020 4 C s
198 -4.292280 8 C s 111 -3.402846 5 C s
165 3.394749 7 C s 40 3.325067 2 C px
107 3.233274 5 C s 195 -2.687522 8 C px
112 2.642974 5 C px 82 2.487915 4 C s
Vector 229 Occ=0.000000D+00 E= 3.750289D+00
MO Center= 1.9D+00, -4.6D-01, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.962340 5 C dxz 117 -0.952129 5 C dxz
51 0.922938 2 C dyz 57 -0.852170 2 C dyz
81 0.780715 4 C pz 177 -0.749619 7 C dyz
96 -0.715626 4 C dyz 90 0.658166 4 C dyz
183 0.596953 7 C dyz 139 -0.502566 6 C pz
Vector 230 Occ=0.000000D+00 E= 3.769241D+00
MO Center= 1.9D+00, -1.1D+00, -2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.105123 2 C dxz 212 -1.012005 8 C dyz
206 0.892397 8 C dyz 49 -0.884589 2 C dxz
197 -0.805516 8 C pz 152 -0.781331 6 C dxz
125 0.765831 5 C dyz 119 -0.726839 5 C dyz
42 0.686143 2 C pz 146 0.669736 6 C dxz
Vector 231 Occ=0.000000D+00 E= 3.782617D+00
MO Center= 1.8D+00, -7.4D-01, -2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -1.098869 11 H s 226 1.085455 9 S s
111 1.043770 5 C s 96 0.980008 4 C dyz
169 -0.978560 7 C s 175 -0.895049 7 C dxz
113 -0.869488 5 C py 43 -0.833738 2 C s
90 -0.817333 4 C dyz 78 0.752949 4 C s
Vector 232 Occ=0.000000D+00 E= 3.785453D+00
MO Center= 2.0D+00, -6.3D-01, -2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 4.785333 7 C s 136 -3.986523 6 C s
39 3.811920 2 C s 194 -3.783601 8 C s
107 3.568478 5 C s 169 -3.010804 7 C s
272 -2.602365 12 H s 132 2.540321 6 C s
262 -2.365421 11 H s 113 -2.340292 5 C py
Vector 233 Occ=0.000000D+00 E= 3.804904D+00
MO Center= 2.0D+00, -1.0D+00, -2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 9.948479 4 C s 39 -7.868061 2 C s
107 -6.509094 5 C s 165 -5.604590 7 C s
136 4.067140 6 C s 194 3.936272 8 C s
40 -3.698093 2 C px 161 3.522178 7 C s
80 -3.439971 4 C py 196 2.896753 8 C py
Vector 234 Occ=0.000000D+00 E= 3.816708D+00
MO Center= 2.4D+00, -9.1D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.046842 2 C s 148 1.044890 6 C dyz
154 -1.042483 6 C dyz 60 0.983365 3 H s
177 0.941730 7 C dyz 125 -0.920498 5 C dyz
107 0.888751 5 C s 119 0.839549 5 C dyz
35 -0.799655 2 C s 226 -0.782589 9 S s
Vector 235 Occ=0.000000D+00 E= 3.829123D+00
MO Center= 1.8D+00, -8.3D-01, -2.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.465860 5 C s 78 -4.772283 4 C s
169 -4.785279 7 C s 43 4.256795 2 C s
199 3.872460 8 C px 60 3.273465 3 H s
282 -3.147602 13 H s 35 -3.065537 2 C s
53 -2.814130 2 C dxx 211 2.738597 8 C dyy
Vector 236 Occ=0.000000D+00 E= 3.869128D+00
MO Center= 2.2D+00, -5.5D-01, -2.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.424678 2 C dxz 125 -1.321128 5 C dyz
152 1.287566 6 C dxz 96 1.144983 4 C dyz
78 1.106929 4 C s 219 1.044370 9 S s
94 -0.998870 4 C dxz 183 1.001583 7 C dyz
81 -0.961684 4 C pz 212 -0.947803 8 C dyz
Vector 237 Occ=0.000000D+00 E= 3.891326D+00
MO Center= 2.4D+00, -6.1D-01, -1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 16.510117 7 C s 194 -12.895883 8 C s
136 -10.607193 6 C s 78 -10.464195 4 C s
107 10.464511 5 C s 39 9.755221 2 C s
40 5.406276 2 C px 137 4.636442 6 C px
196 -4.209139 8 C py 167 3.987858 7 C py
Vector 238 Occ=0.000000D+00 E= 3.898580D+00
MO Center= 2.4D+00, -2.1D-01, -6.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.284226 7 C s 78 -5.164666 4 C s
107 4.426248 5 C s 43 3.885730 2 C s
82 3.522973 4 C s 136 -3.208480 6 C s
209 -3.207081 8 C dxy 169 -3.008741 7 C s
194 -2.954940 8 C s 39 2.900619 2 C s
Vector 239 Occ=0.000000D+00 E= 3.929297D+00
MO Center= 2.8D+00, 4.2D-01, 1.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 6.604447 4 C s 165 -6.172114 7 C s
107 -5.624123 5 C s 136 3.726100 6 C s
39 -3.450081 2 C s 194 3.180563 8 C s
219 -3.002349 9 S s 43 2.909430 2 C s
112 2.891507 5 C px 108 2.603464 5 C px
Vector 240 Occ=0.000000D+00 E= 3.943011D+00
MO Center= 2.5D+00, -2.2D-01, -1.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.746487 6 C s 107 -5.104936 5 C s
165 -4.965629 7 C s 194 3.847844 8 C s
198 -3.218514 8 C s 219 -3.077692 9 S s
109 3.001438 5 C py 78 2.935884 4 C s
39 -2.866310 2 C s 43 2.696111 2 C s
Vector 241 Occ=0.000000D+00 E= 3.957222D+00
MO Center= 2.9D+00, 8.5D-01, 2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.062017 6 C s 109 2.573156 5 C py
107 -2.431681 5 C s 138 2.286452 6 C py
194 2.250380 8 C s 219 -2.231253 9 S s
198 -1.956873 8 C s 108 -1.919763 5 C px
165 -1.910640 7 C s 82 1.684289 4 C s
Vector 242 Occ=0.000000D+00 E= 3.976790D+00
MO Center= 2.4D+00, -8.5D-02, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.609024 8 C s 219 3.442584 9 S s
136 2.851351 6 C s 43 2.605559 2 C s
111 -2.544808 5 C s 41 -2.428693 2 C py
108 -2.237852 5 C px 82 -2.163894 4 C s
218 2.120432 9 S s 170 1.960860 7 C px
Vector 243 Occ=0.000000D+00 E= 4.057777D+00
MO Center= 3.0D+00, 1.2D+00, 3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.571434 7 C s 39 3.127178 2 C s
109 -3.130493 5 C py 136 -2.917815 6 C s
78 -2.876898 4 C s 80 2.776038 4 C py
194 -2.731755 8 C s 140 -2.690142 6 C s
107 2.643442 5 C s 111 -2.569266 5 C s
Vector 244 Occ=0.000000D+00 E= 4.076074D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 1.209896 10 H pz 260 -0.644472 10 H pz
26 -0.316246 1 O dxz 255 0.195751 10 H px
5 -0.153273 1 O pz 256 0.149825 10 H py
9 0.147365 1 O pz 17 0.125541 1 O pz
258 -0.104270 10 H px 259 -0.079807 10 H py
Vector 245 Occ=0.000000D+00 E= 4.076074D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.225114 10 H py 259 -0.652578 10 H py
25 -0.328546 1 O dxy 4 -0.155201 1 O py
257 -0.153557 10 H pz 8 0.149219 1 O py
16 0.127120 1 O py 260 0.081795 10 H pz
19 0.063434 1 O dxy 28 0.050783 1 O dyz
Vector 246 Occ=0.000000D+00 E= 4.078802D+00
MO Center= 2.1D+00, -4.6D-01, -1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 5.118389 6 C s 45 4.676178 2 C py
199 -4.519505 8 C px 82 -4.169571 4 C s
138 3.508970 6 C py 54 -3.296927 2 C dxy
170 -3.158317 7 C px 142 -2.814825 6 C py
108 -2.725213 5 C px 83 2.661586 4 C px
Vector 247 Occ=0.000000D+00 E= 4.137115D+00
MO Center= 5.0D-01, -7.5D-01, -1.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.425430 4 C dxy 165 1.163884 7 C s
107 0.972701 5 C s 136 -0.972472 6 C s
43 0.896774 2 C s 65 0.829844 3 H pz
122 0.797101 5 C dxy 262 0.778830 11 H s
55 -0.759940 2 C dxz 198 -0.753432 8 C s
Vector 248 Occ=0.000000D+00 E= 4.146668D+00
MO Center= 1.5D+00, -7.1D-01, -2.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.216645 4 C dxy 165 4.655095 7 C s
53 3.757456 2 C dxx 60 -3.746793 3 H s
209 -3.706856 8 C dxy 262 3.715316 11 H s
56 -3.645234 2 C dyy 107 3.611470 5 C s
136 -3.495579 6 C s 43 3.086051 2 C s
Vector 249 Occ=0.000000D+00 E= 4.177861D+00
MO Center= 1.4D+00, -1.8D-01, -2.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.842251 11 H pz 96 0.781215 4 C dyz
270 -0.777137 11 H pz 90 -0.692090 4 C dyz
287 -0.587149 13 H pz 94 -0.500158 4 C dxz
290 0.484424 13 H pz 277 -0.468007 12 H pz
206 -0.450705 8 C dyz 88 0.429859 4 C dxz
Vector 250 Occ=0.000000D+00 E= 4.199683D+00
MO Center= 3.5D+00, -7.3D-01, -4.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 1.027543 12 H pz 280 -0.899730 12 H pz
152 0.819017 6 C dxz 146 -0.779275 6 C dxz
139 0.469532 6 C pz 212 0.416299 8 C dyz
198 -0.382396 8 C s 206 -0.359610 8 C dyz
287 -0.344488 13 H pz 290 0.327643 13 H pz
Vector 251 Occ=0.000000D+00 E= 4.204631D+00
MO Center= 4.7D-01, -1.4D+00, -1.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.783375 13 H pz 65 -0.738536 3 H pz
55 0.711692 2 C dxz 68 0.709844 3 H pz
290 -0.706037 13 H pz 42 -0.550619 2 C pz
49 -0.551054 2 C dxz 212 -0.540527 8 C dyz
197 0.522763 8 C pz 267 0.480387 11 H pz
Vector 252 Occ=0.000000D+00 E= 4.253248D+00
MO Center= 1.7D+00, -6.9D-01, -2.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.016708 6 C s 194 3.836336 8 C s
39 -3.639748 2 C s 211 -3.201383 8 C dyy
53 3.114065 2 C dxx 60 -2.948817 3 H s
165 -2.865481 7 C s 35 2.695201 2 C s
169 2.651523 7 C s 190 -2.623693 8 C s
Vector 253 Occ=0.000000D+00 E= 4.271143D+00
MO Center= 1.5D+00, -4.3D-01, -2.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.615679 2 C s 136 -3.876877 6 C s
53 -3.832284 2 C dxx 60 3.804361 3 H s
107 3.061148 5 C s 35 -2.720401 2 C s
78 -2.326233 4 C s 194 -2.224329 8 C s
95 1.819907 4 C dyy 169 1.676982 7 C s
Vector 254 Occ=0.000000D+00 E= 4.279038D+00
MO Center= 1.8D+00, -9.9D-01, -2.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 4.339440 4 C s 282 -3.738426 13 H s
194 -3.216751 8 C s 111 2.988366 5 C s
190 2.963805 8 C s 211 2.847593 8 C dyy
107 -2.447414 5 C s 198 2.333143 8 C s
108 2.227002 5 C px 138 -2.236559 6 C py
Vector 255 Occ=0.000000D+00 E= 4.315774D+00
MO Center= 2.2D+00, -4.1D-01, -2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 10.702784 4 C s 39 -7.877082 2 C s
107 -6.285188 5 C s 194 4.614321 8 C s
272 -4.232114 12 H s 74 -4.157915 4 C s
53 3.992206 2 C dxx 262 3.547386 11 H s
60 -3.528013 3 H s 165 -3.514163 7 C s
Vector 256 Occ=0.000000D+00 E= 4.359038D+00
MO Center= 3.1D+00, 1.4D+00, 3.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.019664 5 C s 165 5.010134 7 C s
219 -4.984089 9 S s 78 -4.737526 4 C s
218 -4.302727 9 S s 169 -4.150927 7 C s
39 4.070170 2 C s 194 -3.187689 8 C s
43 -2.927401 2 C s 74 2.868625 4 C s
Vector 257 Occ=0.000000D+00 E= 4.410392D+00
MO Center= 2.6D+00, -5.6D-02, -3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 7.798301 5 C s 78 -4.781804 4 C s
136 -3.759455 6 C s 198 3.653779 8 C s
74 3.426204 4 C s 79 -3.238295 4 C px
132 3.029110 6 C s 95 2.911405 4 C dyy
124 -2.889712 5 C dyy 150 2.551442 6 C dxx
Vector 258 Occ=0.000000D+00 E= 4.424483D+00
MO Center= 1.8D+00, -9.9D-01, -2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.419144 8 C s 39 -4.301644 2 C s
112 -3.615265 5 C px 140 -3.299645 6 C s
107 -3.246966 5 C s 142 3.258590 6 C py
219 2.628918 9 S s 136 2.368303 6 C s
93 -2.323950 4 C dxy 113 -2.321599 5 C py
Vector 259 Occ=0.000000D+00 E= 4.469611D+00
MO Center= -1.5D+01, -4.8D-01, 1.9D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 1.299124 10 H s 255 1.253032 10 H px
252 -0.937932 10 H s 24 0.812040 1 O dxx
11 0.619772 1 O px 14 -0.607031 1 O s
258 -0.574053 10 H px 3 0.500053 1 O px
15 -0.465034 1 O px 26 -0.303662 1 O dxz
Vector 260 Occ=0.000000D+00 E= 4.479702D+00
MO Center= 1.1D+00, 1.9D-02, -1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.533225 2 C py 80 4.219432 4 C py
39 4.032263 2 C s 108 3.855874 5 C px
195 -3.834673 8 C px 79 3.813722 4 C px
136 -3.719090 6 C s 140 -3.466687 6 C s
138 -3.335223 6 C py 262 -3.207950 11 H s
Vector 261 Occ=0.000000D+00 E= 4.513291D+00
MO Center= 1.7D+00, -9.0D-01, -2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.402328 8 C s 194 -6.721664 8 C s
82 -6.195361 4 C s 39 5.028014 2 C s
107 -4.333474 5 C s 169 -4.077258 7 C s
111 3.990188 5 C s 165 3.350286 7 C s
41 -3.140832 2 C py 262 -3.124250 11 H s
Vector 262 Occ=0.000000D+00 E= 4.528187D+00
MO Center= 2.0D+00, -1.3D+00, -2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.830659 7 C s 136 3.588256 6 C s
111 -3.383281 5 C s 41 -3.116925 2 C py
199 -3.130717 8 C px 196 -2.696916 8 C py
198 -2.676251 8 C s 282 -2.676442 13 H s
138 2.582833 6 C py 165 -2.542334 7 C s
Vector 263 Occ=0.000000D+00 E= 4.584740D+00
MO Center= 2.5D+00, -6.1D-01, -3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.412789 4 C dxy 43 -5.419951 2 C s
262 4.717937 11 H s 53 4.244328 2 C dxx
60 -4.192849 3 H s 209 -4.171975 8 C dxy
39 4.093013 2 C s 112 -3.634770 5 C px
122 3.464736 5 C dxy 165 -3.311493 7 C s
Vector 264 Occ=0.000000D+00 E= 4.640801D+00
MO Center= 1.7D+00, -4.8D-01, -2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.489618 3 H s 53 -6.391386 2 C dxx
107 6.043360 5 C s 262 -4.633402 11 H s
35 -4.595488 2 C s 282 -4.425254 13 H s
74 4.239130 4 C s 43 4.104614 2 C s
122 3.928375 5 C dxy 95 3.806376 4 C dyy
Vector 265 Occ=0.000000D+00 E= 4.875635D+00
MO Center= 1.3D+00, -7.1D-01, -2.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 3.113571 12 H s 39 2.757913 2 C s
113 -2.734029 5 C py 136 -2.598221 6 C s
198 2.470313 8 C s 226 2.263187 9 S s
150 -2.188593 6 C dxx 169 -1.938557 7 C s
78 1.798605 4 C s 84 1.770457 4 C py
Vector 266 Occ=0.000000D+00 E= 4.971065D+00
MO Center= 1.9D+00, -1.1D+00, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.454430 8 C dxy 262 3.197491 11 H s
282 -2.979300 13 H s 93 2.619972 4 C dxy
165 2.310834 7 C s 194 2.168870 8 C s
107 -2.080406 5 C s 103 1.863473 5 C s
124 1.676789 5 C dyy 95 -1.606585 4 C dyy
Vector 267 Occ=0.000000D+00 E= 5.119316D+00
MO Center= 2.1D+00, -6.9D-01, -3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.032439 8 C s 112 -3.129190 5 C px
113 -2.978293 5 C py 226 2.975974 9 S s
82 -2.950197 4 C s 111 2.798879 5 C s
93 -2.589742 4 C dxy 43 -2.516099 2 C s
169 -2.439495 7 C s 122 -2.379951 5 C dxy
Vector 268 Occ=0.000000D+00 E= 5.262796D+00
MO Center= 1.3D+00, -7.4D-01, -2.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 1.504692 8 C px 111 1.459477 5 C s
76 -1.416553 4 C py 200 1.370499 8 C py
198 1.360660 8 C s 37 -1.336809 2 C py
134 -1.336168 6 C py 192 -1.304076 8 C py
169 -1.288742 7 C s 54 -1.181059 2 C dxy
Vector 269 Occ=0.000000D+00 E= 5.265696D+00
MO Center= 3.1D+00, -8.1D-01, -3.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.736686 2 C s 198 -2.704722 8 C s
141 -2.425325 6 C px 112 1.855619 5 C px
133 1.729209 6 C px 111 -1.716326 5 C s
162 1.555623 7 C px 273 1.525361 12 H s
274 1.476410 12 H s 191 1.360797 8 C px
Vector 270 Occ=0.000000D+00 E= 5.338594D+00
MO Center= 6.3D-01, -8.2D-01, -1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.019909 2 C dxx 95 -2.959178 4 C dyy
60 -2.875933 3 H s 93 2.874998 4 C dxy
262 2.879830 11 H s 35 2.836410 2 C s
211 -2.139311 8 C dyy 44 -1.924913 2 C px
74 -1.907343 4 C s 169 1.829040 7 C s
Vector 271 Occ=0.000000D+00 E= 5.346492D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.487449 1 O pz 5 -1.248231 1 O pz
13 -0.851440 1 O pz 17 0.281658 1 O pz
7 0.237158 1 O px 3 -0.199017 1 O px
257 -0.195082 10 H pz 11 -0.135759 1 O px
260 0.135449 10 H pz 8 0.064135 1 O py
Vector 272 Occ=0.000000D+00 E= 5.346493D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.505612 1 O py 4 -1.263472 1 O py
12 -0.861839 1 O py 16 0.285098 1 O py
256 -0.197464 10 H py 259 0.137103 10 H py
9 -0.070146 1 O pz 5 0.058865 1 O pz
13 0.040153 1 O pz 19 -0.033113 1 O dxy
Vector 273 Occ=0.000000D+00 E= 5.411108D+00
MO Center= 1.9D+00, -7.2D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.674084 2 C dxy 37 2.548695 2 C py
104 2.118303 5 C px 75 2.091274 4 C px
134 -1.963589 6 C py 191 -1.749783 8 C px
82 1.712669 4 C s 140 -1.713741 6 C s
151 1.709351 6 C dxy 45 -1.691584 2 C py
Vector 274 Occ=0.000000D+00 E= 6.222429D+00
MO Center= -1.5D+01, -4.6D-01, 1.9D+00, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -2.050561 10 H s 7 1.985821 1 O px
24 1.314249 1 O dxx 3 -1.214764 1 O px
255 0.901453 10 H px 10 0.831086 1 O s
258 0.782070 10 H px 11 0.595377 1 O px
251 -0.556084 10 H s 26 -0.431625 1 O dxz
Vector 275 Occ=0.000000D+00 E= 7.106898D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.257425 1 O dyz 21 -0.739519 1 O dyy
23 0.716424 1 O dzz 28 -0.578056 1 O dyz
27 0.339967 1 O dyy 29 -0.329350 1 O dzz
20 0.263302 1 O dxz 19 0.155789 1 O dxy
26 -0.121044 1 O dxz 25 -0.071618 1 O dxy
Vector 276 Occ=0.000000D+00 E= 7.106899D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.455786 1 O dyz 28 -0.669245 1 O dyz
21 0.632900 1 O dyy 23 -0.624523 1 O dzz
27 -0.290953 1 O dyy 29 0.287102 1 O dzz
19 0.267173 1 O dxy 20 -0.155141 1 O dxz
25 -0.122823 1 O dxy 26 0.071320 1 O dxz
Vector 277 Occ=0.000000D+00 E= 7.258173D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.859141 1 O dxz 26 -1.065365 1 O dxz
18 0.310722 1 O dxx 23 -0.301857 1 O dzz
19 0.295051 1 O dxy 260 0.266626 10 H pz
24 -0.178057 1 O dxx 29 0.172977 1 O dzz
25 -0.169077 1 O dxy 13 -0.160159 1 O pz
Vector 278 Occ=0.000000D+00 E= 7.258174D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.932387 1 O dxy 25 -1.107338 1 O dxy
20 -0.310365 1 O dxz 22 -0.296687 1 O dyz
259 0.270023 10 H py 26 0.177852 1 O dxz
28 0.170015 1 O dyz 12 -0.162200 1 O py
21 -0.056331 1 O dyy 23 0.048910 1 O dzz
Vector 279 Occ=0.000000D+00 E= 7.757105D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.543087 1 O s 252 -2.091583 10 H s
11 1.429990 1 O px 18 -1.158100 1 O dxx
258 1.049007 10 H px 24 0.744650 1 O dxx
27 -0.615240 1 O dyy 29 -0.582341 1 O dzz
21 0.567319 1 O dyy 20 0.546327 1 O dxz
Vector 280 Occ=0.000000D+00 E= 8.774227D+00
MO Center= 1.9D+00, -4.6D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.496374 4 C s 103 3.361370 5 C s
35 3.228250 2 C s 107 2.821328 5 C s
132 2.670445 6 C s 190 2.451133 8 C s
78 2.417744 4 C s 161 2.255533 7 C s
39 2.043719 2 C s 89 -1.587984 4 C dyy
Vector 281 Occ=0.000000D+00 E= 8.909356D+00
MO Center= 1.9D+00, -7.8D-01, -2.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.877303 5 C s 190 -3.725713 8 C s
107 3.696604 5 C s 35 -3.409486 2 C s
194 -3.299151 8 C s 132 2.634494 6 C s
39 -2.559955 2 C s 120 -1.832822 5 C dzz
115 -1.811373 5 C dxx 118 -1.793568 5 C dyy
Vector 282 Occ=0.000000D+00 E= 8.919038D+00
MO Center= 2.2D+00, -1.0D+00, -3.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.652512 7 C s 74 -3.639508 4 C s
132 3.040082 6 C s 136 2.950277 6 C s
39 -2.403264 2 C s 165 2.249411 7 C s
35 -2.038585 2 C s 78 -1.960125 4 C s
194 1.957091 8 C s 173 -1.878468 7 C dxx
Vector 283 Occ=0.000000D+00 E= 9.131307D+00
MO Center= 1.9D+00, -6.1D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 8.242089 7 C s 78 -6.801212 4 C s
165 -4.311911 7 C s 39 4.027578 2 C s
107 3.449025 5 C s 161 -3.421699 7 C s
74 -3.309038 4 C s 111 -3.264462 5 C s
43 -3.227133 2 C s 82 2.962498 4 C s
Vector 284 Occ=0.000000D+00 E= 9.159920D+00
MO Center= 2.1D+00, -8.3D-01, -3.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.808295 2 C s 111 -6.783889 5 C s
198 -6.380429 8 C s 136 -5.479763 6 C s
194 5.081286 8 C s 107 4.944535 5 C s
39 -4.462366 2 C s 112 3.714689 5 C px
132 -3.042389 6 C s 140 2.976992 6 C s
Vector 285 Occ=0.000000D+00 E= 9.247917D+00
MO Center= 2.1D+00, -1.1D+00, -3.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.885392 7 C s 194 -6.359546 8 C s
136 -6.079979 6 C s 39 5.750929 2 C s
78 -5.326192 4 C s 107 5.204521 5 C s
198 3.381674 8 C s 161 2.947701 7 C s
169 -2.854621 7 C s 190 -2.427142 8 C s
Vector 286 Occ=0.000000D+00 E= 1.252342D+01
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 5.266767 9 S s 219 4.383686 9 S s
216 -3.193612 9 S s 198 2.733585 8 C s
239 -2.511927 9 S dxx 242 -2.510937 9 S dyy
244 -2.512408 9 S dzz 113 -2.374496 5 C py
112 -2.062068 5 C px 250 -2.031173 9 S dzz
Vector 287 Occ=0.000000D+00 E= 1.756480D+01
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.645219 4 C s 108 1.247129 5 C px
82 -1.236603 4 C s 223 -1.241933 9 S px
220 1.085951 9 S px 43 -1.022773 2 C s
198 0.988809 8 C s 230 0.894108 9 S px
79 0.861256 4 C px 45 0.809397 2 C py
Vector 288 Occ=0.000000D+00 E= 1.760914D+01
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 1.389796 9 S pz 222 -1.211349 9 S pz
232 -1.027197 9 S pz 235 0.944644 9 S pz
226 0.827297 9 S s 113 -0.497482 5 C py
136 -0.436655 6 C s 238 -0.418382 9 S pz
292 -0.410630 14 H s 250 0.330243 9 S dzz
Vector 289 Occ=0.000000D+00 E= 1.773589D+01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.115268 1 O s 10 4.343338 1 O s
21 -3.291741 1 O dyy 23 -3.291202 1 O dzz
18 -3.269459 1 O dxx 27 -2.370762 1 O dyy
29 -2.369915 1 O dzz 24 -2.335789 1 O dxx
2 -1.983032 1 O s 14 -1.086622 1 O s
Vector 290 Occ=0.000000D+00 E= 1.791584D+01
MO Center= 3.5D+00, 2.1D+00, -4.4D-01, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.732537 4 C s 136 2.723177 6 C s
107 -2.478662 5 C s 198 -2.294690 8 C s
109 2.071231 5 C py 165 -1.885816 7 C s
39 -1.597801 2 C s 137 -1.332531 6 C px
234 1.317532 9 S py 224 1.278809 9 S py
Vector 291 Occ=0.000000D+00 E= 3.454452D+01
MO Center= 2.1D+00, -9.1D-01, -2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 3.392692 7 C s 78 3.254670 4 C s
169 -2.885869 7 C s 165 2.837422 7 C s
35 2.732207 2 C s 74 2.405840 4 C s
132 2.403717 6 C s 136 2.288098 6 C s
157 -2.285221 7 C s 103 2.125193 5 C s
Vector 292 Occ=0.000000D+00 E= 3.572663D+01
MO Center= 1.9D+00, -1.3D+00, -2.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.498838 8 C s 39 3.732486 2 C s
35 3.531230 2 C s 136 -3.424645 6 C s
169 3.330262 7 C s 190 3.220276 8 C s
132 -3.043033 6 C s 165 -2.883520 7 C s
198 -2.649051 8 C s 161 -2.493882 7 C s
Vector 293 Occ=0.000000D+00 E= 3.586075D+01
MO Center= 2.2D+00, -1.3D+00, -3.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.834709 2 C s 43 -5.723893 2 C s
169 5.300890 7 C s 194 -4.382343 8 C s
161 -4.059968 7 C s 165 -4.004951 7 C s
136 3.917711 6 C s 112 -3.317496 5 C px
140 -3.260353 6 C s 142 3.142323 6 C py
Vector 294 Occ=0.000000D+00 E= 3.591176D+01
MO Center= 1.7D+00, -2.6D-01, -2.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.618637 7 C s 78 -6.711427 4 C s
74 -4.375948 4 C s 136 4.205273 6 C s
194 4.015729 8 C s 82 3.638165 4 C s
70 3.594769 4 C s 43 -3.200610 2 C s
142 3.166485 6 C py 198 -3.171073 8 C s
Vector 295 Occ=0.000000D+00 E= 3.624536D+01
MO Center= 1.8D+00, -7.3D-01, -2.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.096149 5 C s 198 7.777600 8 C s
39 6.008497 2 C s 194 -5.982797 8 C s
43 -5.777458 2 C s 107 -5.662102 5 C s
165 3.597320 7 C s 169 -3.542524 7 C s
82 -3.433221 4 C s 112 -3.335225 5 C px
Vector 296 Occ=0.000000D+00 E= 3.644432D+01
MO Center= 2.5D+00, -2.0D-01, -3.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 7.907479 5 C s 136 -7.164426 6 C s
78 -5.462174 4 C s 165 4.081518 7 C s
103 3.839623 5 C s 99 -3.032241 5 C s
194 -2.948043 8 C s 39 2.902106 2 C s
43 2.803733 2 C s 111 -2.723443 5 C s
Vector 297 Occ=0.000000D+00 E= 6.567884D+01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.406880 1 O s 2 -4.188615 1 O s
10 4.014146 1 O s 1 2.680790 1 O s
21 -2.194351 1 O dyy 23 -2.194018 1 O dzz
18 -2.180593 1 O dxx 27 -1.993013 1 O dyy
29 -1.992690 1 O dzz 24 -1.979667 1 O dxx
Vector 298 Occ=0.000000D+00 E= 1.947930D+02
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.950401 9 S s 216 -1.742333 9 S s
214 -1.553816 9 S s 218 1.200988 9 S s
219 1.023970 9 S s 217 0.837901 9 S s
198 0.654666 8 C s 239 -0.606875 9 S dxx
242 -0.606517 9 S dyy 244 -0.607486 9 S dzz
center of mass
--------------
x = 0.07687213 y = 0.01769036 z = -0.02689820
moments of inertia (a.u.)
------------------
1270.301837589193 -840.517451030860 2178.371647594783
-840.517451030860 17296.061856208886 92.849434633281
2178.371647594783 92.849434633281 17993.292374157631
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -2.000000 -34.000000 -34.000000 66.000000
1 1 0 0 23.956927 12.018635 12.018635 -0.080343
1 0 1 0 2.932724 1.490816 1.490816 -0.048908
1 0 0 1 -2.877820 -1.390131 -1.390131 -0.097558
2 2 0 0 -946.425372 -4941.328969 -4941.328969 8936.232565
2 1 1 0 -13.312812 -227.049506 -227.049506 440.786199
2 1 0 1 117.688111 626.447791 626.447791 -1135.207472
2 0 2 0 -68.521037 -295.616094 -295.616094 522.711150
2 0 1 1 3.459883 23.380979 23.380979 -43.302074
2 0 0 2 -64.147098 -107.690140 -107.690140 151.233182
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 14
No. of electrons : 68
Alpha electrons : 34
Beta electrons : 34
Charge : -2
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: 300
number of shells: 128
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 8.0 434
C 0.70 49 16.0 434
H 0.35 45 17.0 434
S 1.00 88 17.0 590
Grid pruning is: on
Number of quadrature shells: 701
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=C6H6O1S1 charge=-2 mult=1
charge = -2.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -29.026907 -0.861257 3.748177 0.000639 -0.000025 -0.000074
2 C 1.199589 -1.590578 -0.356270 0.000102 0.000236 0.000040
3 H -0.848957 -1.709200 -0.210917 -0.000111 -0.000182 -0.000011
4 C 2.350191 0.774323 -0.459908 -0.000083 0.000185 0.000091
5 C 4.977206 0.855227 -0.641807 -0.000154 -0.000042 0.000063
6 C 6.399900 -1.371312 -0.748578 -0.000066 -0.000005 0.000049
7 C 5.332076 -3.818247 -0.648230 0.000138 -0.000185 0.000109
8 C 2.670989 -3.784006 -0.446730 0.000034 0.000154 -0.000012
9 S 6.532218 3.931272 -0.843624 0.000039 -0.000168 -0.000143
10 H -27.227795 -0.913696 3.463588 0.000145 -0.000003 -0.000032
11 H 1.255120 2.499651 -0.400565 -0.000073 0.000125 0.000097
12 H 8.438209 -1.147418 -0.914688 -0.000169 -0.000035 -0.000038
13 H 1.648013 -5.572730 -0.358256 -0.000176 0.000113 -0.000081
14 H 6.775128 4.391745 1.644983 -0.000264 -0.000169 -0.000059
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.06 | 66.44 |
----------------------------------------
| WALL | 0.07 | 77.15 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -705.70264559 -1.4D-05 0.00064 0.00015 0.00118 0.00394 2372.9
ok ok
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O1S1 charge=-2 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 : 14
No. of electrons : 68
Alpha electrons : 34
Beta electrons : 34
Charge : -2
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: 300
number of shells: 128
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 8.0 434
C 0.70 49 16.0 434
H 0.35 45 17.0 434
S 1.00 88 17.0 590
Grid pruning is: on
Number of quadrature shells: 701
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.43939E-06
Largest S eigenvalue : 4.92514E-06
!! The overlap matrix has 2 vectors deemed linearly dependent with
eigenvalues:
1.44D-06 4.93D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H6O1S1 charge=-2 mult=1
Time after variat. SCF: 2373.7
Time prior to 1st pass: 2373.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251002
Stack Space remaining (MW): 62.26 62257284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -705.7026470676 -1.03D+03 3.28D-05 2.62D-06 2398.6
d= 0,ls=0.0,diis 2 -705.7026469422 1.25D-07 4.46D-06 5.27D-06 2423.6
Total DFT energy = -705.702646942222
One electron energy = -1626.074923854623
Coulomb energy = 664.760029269855
Exchange-Corr. energy = -69.443015793900
Nuclear repulsion energy = 325.055263436446
Numeric. integr. density = 68.000006917539
Total iterative time = 49.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-8.868029D+01
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.654154 9 S s 214 0.410929 9 S s
Vector 2 Occ=2.000000D+00 E=-1.873651D+01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552632 1 O s 2 0.463938 1 O s
Vector 3 Occ=2.000000D+00 E=-1.001702D+01
MO Center= 2.6D+00, 4.5D-01, -3.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.565218 5 C s 99 0.452735 5 C s
107 0.063405 5 C s 111 -0.038351 5 C s
103 0.033604 5 C s
Vector 4 Occ=2.000000D+00 E=-9.988494D+00
MO Center= 1.2D+00, 4.0D-01, -2.4D-01, r^2= 4.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.563020 4 C s 70 0.451138 4 C s
78 0.053701 4 C s 30 0.048625 2 C s
169 -0.043137 7 C s 31 0.039048 2 C s
74 0.035314 4 C s
Vector 5 Occ=2.000000D+00 E=-9.985143D+00
MO Center= 6.4D-01, -8.3D-01, -1.9D-01, r^2= 4.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.562993 2 C s 31 0.451147 2 C s
39 0.060231 2 C s 69 -0.048744 4 C s
43 -0.039326 2 C s 70 -0.038976 4 C s
35 0.034015 2 C s 198 0.025652 8 C s
Vector 6 Occ=2.000000D+00 E=-9.970033D+00
MO Center= 3.4D+00, -7.3D-01, -4.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.565158 6 C s 128 0.452910 6 C s
136 0.063061 6 C s 43 -0.032290 2 C s
132 0.031965 6 C s 140 -0.026182 6 C s
Vector 7 Occ=2.000000D+00 E=-9.967142D+00
MO Center= 1.4D+00, -2.0D+00, -2.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565105 8 C s 186 0.452866 8 C s
194 0.064536 8 C s 198 -0.043381 8 C s
111 -0.034942 5 C s 190 0.032149 8 C s
Vector 8 Occ=2.000000D+00 E=-9.921169D+00
MO Center= 2.8D+00, -2.0D+00, -3.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.565173 7 C s 157 0.453303 7 C s
169 -0.057874 7 C s 165 0.043493 7 C s
161 0.037541 7 C s
Vector 9 Occ=2.000000D+00 E=-7.766345D+00
MO Center= 3.5D+00, 2.1D+00, -4.4D-01, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.589716 9 S s 216 0.521152 9 S s
215 -0.320506 9 S s 214 -0.119587 9 S s
218 0.027952 9 S s
Vector 10 Occ=2.000000D+00 E=-5.729936D+00
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.513198 9 S pz 224 0.433599 9 S py
222 0.274135 9 S pz 221 0.231691 9 S py
223 0.220432 9 S px 220 0.117785 9 S px
232 0.044199 9 S pz 231 0.038092 9 S py
Vector 11 Occ=2.000000D+00 E=-5.726441D+00
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -0.486547 9 S pz 224 0.460081 9 S py
222 -0.260012 9 S pz 221 0.245949 9 S py
223 0.227156 9 S px 220 0.121435 9 S px
232 -0.041569 9 S pz 231 0.040143 9 S py
Vector 12 Occ=2.000000D+00 E=-5.720530D+00
MO Center= 3.5D+00, 2.1D+00, -4.5D-01, r^2= 6.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.632535 9 S px 220 0.338248 9 S px
224 -0.316676 9 S py 221 -0.169343 9 S py
230 0.053019 9 S px 231 -0.026560 9 S py
Vector 13 Occ=2.000000D+00 E=-6.600663D-01
MO Center= 2.1D+00, -7.9D-02, -2.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.275530 5 C s 74 0.241965 4 C s
35 0.193114 2 C s 132 0.183490 6 C s
218 0.181315 9 S s 190 0.155169 8 C s
107 0.105739 5 C s 99 -0.101185 5 C s
161 0.100375 7 C s 217 -0.100436 9 S s
Vector 14 Occ=2.000000D+00 E=-5.872743D-01
MO Center= 2.4D+00, 5.1D-01, -2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.429912 9 S s 217 -0.232872 9 S s
35 -0.225025 2 C s 219 0.195226 9 S s
190 -0.190547 8 C s 103 0.155240 5 C s
216 -0.143591 9 S s 161 -0.100760 7 C s
194 -0.093659 8 C s 31 0.082181 2 C s
Vector 15 Occ=2.000000D+00 E=-5.614827D-01
MO Center= -1.5D+01, -4.6D-01, 1.9D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.541285 1 O s 10 0.367238 1 O s
2 -0.182496 1 O s 1 -0.118619 1 O s
251 0.119080 10 H s 252 0.087996 10 H s
7 0.078815 1 O px 3 0.050985 1 O px
11 0.037135 1 O px
Vector 16 Occ=2.000000D+00 E=-5.332289D-01
MO Center= 2.3D+00, -6.0D-01, -3.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.304588 6 C s 74 -0.237137 4 C s
161 0.235806 7 C s 35 -0.176115 2 C s
136 0.119079 6 C s 128 -0.112653 6 C s
78 -0.100778 4 C s 218 -0.093412 9 S s
70 0.087605 4 C s 157 -0.085617 7 C s
Vector 17 Occ=2.000000D+00 E=-5.091994D-01
MO Center= 2.2D+00, 5.3D-02, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.359400 9 S s 190 0.261708 8 C s
217 -0.191139 9 S s 74 -0.188739 4 C s
103 -0.184527 5 C s 219 0.173889 9 S s
35 0.118910 2 C s 216 -0.117388 9 S s
132 -0.116253 6 C s 194 0.102345 8 C s
Vector 18 Occ=2.000000D+00 E=-3.976487D-01
MO Center= 1.9D+00, -6.8D-01, -2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.238850 2 C s 132 0.201505 6 C s
190 -0.155036 8 C s 161 -0.151994 7 C s
104 0.125810 5 C px 74 -0.122550 4 C s
39 0.119280 2 C s 60 0.117157 3 H s
75 -0.096181 4 C px 136 0.092594 6 C s
Vector 19 Occ=2.000000D+00 E=-3.767238D-01
MO Center= 2.2D+00, -4.1D-01, -2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 0.249480 5 C s 161 -0.241077 7 C s
190 0.157596 8 C s 134 0.147702 6 C py
74 -0.137480 4 C s 107 0.136718 5 C s
37 -0.127335 2 C py 218 -0.122690 9 S s
75 0.113170 4 C px 191 -0.105571 8 C px
Vector 20 Occ=2.000000D+00 E=-3.142036D-01
MO Center= 1.7D+00, -1.5D-01, -2.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.171080 11 H s 76 0.168989 4 C py
36 -0.122386 2 C px 72 0.122230 4 C py
282 0.117652 13 H s 261 0.114525 11 H s
192 -0.112755 8 C py 272 0.109362 12 H s
133 0.099559 6 C px 105 0.093553 5 C py
Vector 21 Occ=2.000000D+00 E=-2.591384D-01
MO Center= 2.7D+00, 5.5D-01, -1.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 0.235410 9 S pz 292 0.178690 14 H s
234 0.142152 9 S py 232 0.136307 9 S pz
161 -0.126841 7 C s 218 -0.114966 9 S s
291 0.115395 14 H s 78 0.111355 4 C s
136 0.110966 6 C s 219 -0.108641 9 S s
Vector 22 Occ=2.000000D+00 E=-2.444599D-01
MO Center= 2.0D+00, -6.2D-01, -2.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.172259 2 C py 134 0.169701 6 C py
75 -0.168374 4 C px 104 0.166179 5 C px
162 -0.125720 7 C px 33 0.122450 2 C py
191 0.118538 8 C px 100 0.117821 5 C px
130 0.117969 6 C py 71 -0.116943 4 C px
Vector 23 Occ=2.000000D+00 E=-2.358864D-01
MO Center= 2.0D+00, -3.4D-01, -2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.209266 2 C px 235 -0.161574 9 S pz
60 -0.157915 3 H s 133 0.152460 6 C px
32 0.146811 2 C px 59 -0.125579 3 H s
103 -0.124329 5 C s 40 0.118075 2 C px
272 0.118062 12 H s 218 0.109721 9 S s
Vector 24 Occ=2.000000D+00 E=-1.956954D-01
MO Center= 2.2D+00, 9.1D-02, -3.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
234 0.202059 9 S py 192 -0.167820 8 C py
235 -0.163786 9 S pz 219 0.148628 9 S s
218 0.131031 9 S s 282 0.129764 13 H s
104 -0.125444 5 C px 188 -0.117833 8 C py
231 0.108053 9 S py 105 -0.102546 5 C py
Vector 25 Occ=2.000000D+00 E=-1.901909D-01
MO Center= 2.1D+00, 9.1D-02, -3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 0.164005 4 C py 133 -0.156444 6 C px
37 -0.136864 2 C py 105 -0.133360 5 C py
234 0.131628 9 S py 262 0.121411 11 H s
272 -0.119721 12 H s 261 0.118395 11 H s
72 0.114426 4 C py 129 -0.110961 6 C px
Vector 26 Occ=2.000000D+00 E=-1.611828D-01
MO Center= 2.1D+00, -1.0D-01, -3.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.165784 4 C pz 38 0.161435 2 C pz
235 -0.153353 9 S pz 219 0.141212 9 S s
106 0.136383 5 C pz 193 0.130952 8 C pz
292 -0.122094 14 H s 81 0.116947 4 C pz
218 0.117487 9 S s 135 0.116672 6 C pz
Vector 27 Occ=2.000000D+00 E=-1.298733D-01
MO Center= 2.4D+00, -8.5D-01, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.182521 8 C s 191 0.168792 8 C px
234 0.168054 9 S py 162 -0.157757 7 C px
140 -0.151948 6 C s 142 0.143158 6 C py
133 0.136590 6 C px 111 -0.119243 5 C s
134 0.118849 6 C py 187 0.117774 8 C px
Vector 28 Occ=2.000000D+00 E=-8.400202D-02
MO Center= 3.4D+00, 2.0D+00, -4.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.499743 9 S px 140 0.437614 6 C s
142 -0.385507 6 C py 236 0.345678 9 S px
82 -0.342384 4 C s 45 0.307389 2 C py
199 -0.293311 8 C px 169 -0.276375 7 C s
170 -0.258306 7 C px 230 0.250739 9 S px
Vector 29 Occ=2.000000D+00 E=-6.250234D-02
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.327706 1 O px 10 -0.269558 1 O s
252 0.249530 10 H s 3 0.231979 1 O px
253 0.221248 10 H s 11 0.218074 1 O px
14 -0.211741 1 O s 6 -0.204630 1 O s
251 0.167852 10 H s 2 0.066681 1 O s
Vector 30 Occ=2.000000D+00 E=-5.923556D-02
MO Center= 2.0D+00, -5.5D-01, -2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 -0.212055 5 C pz 38 0.208448 2 C pz
110 -0.192864 5 C pz 135 -0.185430 6 C pz
42 0.184212 2 C pz 193 0.178678 8 C pz
139 -0.148394 6 C pz 197 0.144773 8 C pz
102 -0.139533 5 C pz 34 0.138012 2 C pz
Vector 31 Occ=2.000000D+00 E=-4.241768D-02
MO Center= 2.1D+00, -9.2D-01, -2.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 0.217471 4 C pz 164 -0.205967 7 C pz
81 0.200978 4 C pz 168 -0.161620 7 C pz
193 -0.160292 8 C pz 135 -0.156938 6 C pz
197 -0.145910 8 C pz 73 0.144584 4 C pz
139 -0.144362 6 C pz 160 -0.136853 7 C pz
Vector 32 Occ=2.000000D+00 E= 3.339008D-02
MO Center= 2.9D+00, -2.1D+00, -3.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.545947 9 S s 43 -0.485620 2 C s
82 -0.373516 4 C s 112 -0.285712 5 C px
165 -0.275308 7 C s 199 -0.255187 8 C px
163 0.251419 7 C py 113 -0.246277 5 C py
161 -0.233311 7 C s 167 0.226335 7 C py
Vector 33 Occ=2.000000D+00 E= 7.553606D-02
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.395701 1 O pz 13 0.339425 1 O pz
5 0.272504 1 O pz 17 0.241328 1 O pz
8 0.069091 1 O py 7 0.064671 1 O px
12 0.059265 1 O py 11 0.055462 1 O px
4 0.047580 1 O py 3 0.044536 1 O px
Vector 34 Occ=2.000000D+00 E= 7.553650D-02
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.400779 1 O py 12 0.343779 1 O py
4 0.276001 1 O py 16 0.244416 1 O py
9 -0.070080 1 O pz 13 -0.060114 1 O pz
5 -0.048262 1 O pz 17 -0.042741 1 O pz
259 0.037110 10 H py
Vector 35 Occ=0.000000D+00 E= 1.232808D-01
MO Center= 3.4D+00, 2.8D+00, 9.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 7.472225 9 S s 111 5.492686 5 C s
169 -4.345308 7 C s 43 -3.879252 2 C s
113 -3.303104 5 C py 83 -3.113515 4 C px
112 -3.086066 5 C px 294 -2.802955 14 H s
198 2.607078 8 C s 264 -1.962260 11 H s
Vector 36 Occ=0.000000D+00 E= 1.384532D-01
MO Center= -6.1D-01, -2.0D-01, -4.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.836277 8 C s 62 -4.347420 3 H s
44 -3.554767 2 C px 113 -2.752254 5 C py
112 -2.601037 5 C px 43 2.585800 2 C s
142 2.439744 6 C py 264 -2.241350 11 H s
170 2.208667 7 C px 84 1.957366 4 C py
Vector 37 Occ=0.000000D+00 E= 1.531678D-01
MO Center= 1.7D+00, -2.7D-02, -2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 12.863335 7 C s 264 6.105746 11 H s
43 -5.973348 2 C s 84 -5.669219 4 C py
142 4.315450 6 C py 111 -4.178194 5 C s
284 -3.818033 13 H s 141 3.772212 6 C px
274 -3.693591 12 H s 112 -3.230139 5 C px
Vector 38 Occ=0.000000D+00 E= 1.561651D-01
MO Center= 3.2D+00, 1.4D+00, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.231398 9 S s 43 -3.169979 2 C s
228 -2.770265 9 S py 112 -2.672674 5 C px
113 -2.553997 5 C py 284 -2.445954 13 H s
84 -2.433039 4 C py 169 2.059570 7 C s
274 -1.749786 12 H s 200 -1.701620 8 C py
Vector 39 Occ=0.000000D+00 E= 1.593458D-01
MO Center= 4.2D+00, -4.0D-01, -6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.943479 2 C s 111 -8.404815 5 C s
274 7.319103 12 H s 141 -7.075374 6 C px
198 -6.154993 8 C s 112 5.285058 5 C px
200 -4.406064 8 C py 284 -4.133572 13 H s
142 -3.809588 6 C py 199 -3.410173 8 C px
Vector 40 Occ=0.000000D+00 E= 1.726449D-01
MO Center= 3.1D-01, -9.5D-01, -1.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.757053 2 C s 62 8.252491 3 H s
44 8.151005 2 C px 112 7.904731 5 C px
198 -7.487367 8 C s 111 -7.234693 5 C s
284 -6.902889 13 H s 199 -6.638771 8 C px
140 6.143366 6 C s 142 -5.148511 6 C py
Vector 41 Occ=0.000000D+00 E= 1.802217D-01
MO Center= 2.0D+00, -3.9D-01, -1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
264 -2.447543 11 H s 62 2.334847 3 H s
44 2.053045 2 C px 111 -1.739061 5 C s
198 -1.663036 8 C s 294 1.606729 14 H s
84 1.573849 4 C py 140 1.515161 6 C s
284 -1.441199 13 H s 43 1.361727 2 C s
Vector 42 Occ=0.000000D+00 E= 1.851993D-01
MO Center= 2.5D+00, 1.0D+00, -8.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.030816 9 S s 264 -3.384905 11 H s
113 -3.365744 5 C py 274 -2.957246 12 H s
198 -2.765642 8 C s 62 2.580427 3 H s
82 2.347703 4 C s 43 -2.099261 2 C s
83 -2.076593 4 C px 141 1.981745 6 C px
Vector 43 Occ=0.000000D+00 E= 1.879728D-01
MO Center= 2.8D+00, 5.9D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.653418 9 S s 43 -2.429271 2 C s
112 -2.081729 5 C px 113 -2.091814 5 C py
294 -1.586712 14 H s 111 1.091992 5 C s
198 0.861540 8 C s 142 0.842777 6 C py
85 0.713502 4 C pz 141 0.631600 6 C px
Vector 44 Occ=0.000000D+00 E= 1.994167D-01
MO Center= -1.4D+01, -5.0D-01, 1.7D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 1.726006 10 H s 14 -1.142906 1 O s
10 0.535505 1 O s 15 -0.235016 1 O px
6 -0.181210 1 O s 258 0.076917 10 H px
27 -0.075185 1 O dyy 29 -0.074950 1 O dzz
24 -0.065428 1 O dxx 7 -0.061252 1 O px
Vector 45 Occ=0.000000D+00 E= 2.097776D-01
MO Center= 3.6D+00, 1.9D+00, -4.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 11.033239 4 C s 198 -7.250560 8 C s
45 -6.236400 2 C py 140 -5.854859 6 C s
43 5.525052 2 C s 200 -5.285769 8 C py
44 4.354300 2 C px 274 4.278228 12 H s
170 4.207150 7 C px 264 -4.084339 11 H s
Vector 46 Occ=0.000000D+00 E= 2.212913D-01
MO Center= 2.4D+00, 5.6D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 19.787448 9 S s 112 -11.961598 5 C px
113 -11.632502 5 C py 43 -8.801480 2 C s
142 8.523154 6 C py 140 -7.351075 6 C s
169 6.649591 7 C s 198 5.814974 8 C s
111 -5.762415 5 C s 141 4.739622 6 C px
Vector 47 Occ=0.000000D+00 E= 2.268102D-01
MO Center= 1.2D+00, -7.6D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 16.020468 7 C s 198 -13.937512 8 C s
111 -12.166627 5 C s 82 10.422782 4 C s
113 5.068748 5 C py 171 3.581954 7 C py
226 -3.464890 9 S s 84 -3.323792 4 C py
200 -3.243302 8 C py 142 2.816793 6 C py
Vector 48 Occ=0.000000D+00 E= 2.304536D-01
MO Center= 2.3D+00, -1.2D+00, -6.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 27.970255 7 C s 198 -25.524724 8 C s
111 -19.421255 5 C s 82 17.634918 4 C s
84 -8.736338 4 C py 113 7.586565 5 C py
171 6.518941 7 C py 200 -6.145495 8 C py
142 4.630607 6 C py 264 4.598311 11 H s
Vector 49 Occ=0.000000D+00 E= 2.402601D-01
MO Center= 3.5D+00, 2.2D+00, 4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 18.371961 9 S s 43 -10.994293 2 C s
111 9.970648 5 C s 169 -8.353443 7 C s
113 -7.962618 5 C py 112 -7.245412 5 C px
83 -5.800702 4 C px 294 -5.368125 14 H s
228 -3.642871 9 S py 82 -3.624248 4 C s
Vector 50 Occ=0.000000D+00 E= 2.468946D-01
MO Center= 2.7D+00, -9.9D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.290022 2 C s 226 -2.179511 9 S s
112 1.957269 5 C px 198 -1.673642 8 C s
113 1.444653 5 C py 85 -1.432613 4 C pz
82 1.273510 4 C s 140 1.146380 6 C s
44 0.839966 2 C px 228 0.824314 9 S py
Vector 51 Occ=0.000000D+00 E= 2.514529D-01
MO Center= 6.1D-01, -1.2D-01, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.526205 8 C s 43 7.630596 2 C s
84 4.811030 4 C py 264 -4.454720 11 H s
62 -4.339479 3 H s 199 4.260276 8 C px
44 -4.201057 2 C px 142 4.174076 6 C py
170 3.903104 7 C px 113 -3.820709 5 C py
Vector 52 Occ=0.000000D+00 E= 2.561198D-01
MO Center= 2.9D+00, 1.6D+00, -5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 23.394070 9 S s 113 -18.647898 5 C py
169 -16.856389 7 C s 198 14.181803 8 C s
82 -10.437690 4 C s 112 -8.538038 5 C px
84 8.351436 4 C py 228 -7.471060 9 S py
264 -6.820655 11 H s 227 -3.756363 9 S px
Vector 53 Occ=0.000000D+00 E= 2.617379D-01
MO Center= 6.4D-01, -7.0D-01, -9.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.055871 2 C s 111 -12.117827 5 C s
198 -11.514207 8 C s 140 11.000682 6 C s
44 10.647310 2 C px 112 9.683772 5 C px
62 9.038182 3 H s 142 -8.040181 6 C py
83 7.103191 4 C px 45 6.850009 2 C py
Vector 54 Occ=0.000000D+00 E= 2.679341D-01
MO Center= 2.1D+00, -2.8D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -6.863019 5 C s 43 6.288209 2 C s
198 -4.294001 8 C s 140 3.080558 6 C s
83 3.033962 4 C px 44 3.000139 2 C px
112 2.942842 5 C px 199 -2.417359 8 C px
142 -2.300966 6 C py 45 2.278825 2 C py
Vector 55 Occ=0.000000D+00 E= 2.736047D-01
MO Center= 1.2D+00, -1.8D+00, -2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -19.953055 5 C s 43 18.870217 2 C s
83 10.955306 4 C px 200 -9.517569 8 C py
284 -9.404399 13 H s 198 -9.317417 8 C s
199 -8.247601 8 C px 141 -6.914633 6 C px
112 6.454706 5 C px 264 5.646882 11 H s
Vector 56 Occ=0.000000D+00 E= 2.788727D-01
MO Center= 2.6D+00, 1.5D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.629743 2 C s 169 -23.775909 7 C s
198 -19.387037 8 C s 112 16.511390 5 C px
82 13.393582 4 C s 141 -13.100909 6 C px
84 11.463317 4 C py 142 -11.420469 6 C py
44 9.952771 2 C px 226 -9.773198 9 S s
Vector 57 Occ=0.000000D+00 E= 2.882805D-01
MO Center= 3.0D+00, -1.9D+00, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.076835 2 C s 111 -25.822646 5 C s
112 15.857036 5 C px 45 14.560387 2 C py
198 -13.502187 8 C s 83 12.673058 4 C px
141 -11.592219 6 C px 140 11.258092 6 C s
199 -10.364232 8 C px 142 -9.525080 6 C py
Vector 58 Occ=0.000000D+00 E= 2.917676D-01
MO Center= 1.7D+00, -1.2D+00, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.677151 5 C s 45 -3.401491 2 C py
169 -3.356202 7 C s 83 -3.317410 4 C px
46 3.274947 2 C pz 82 2.863834 4 C s
198 -2.861609 8 C s 85 -2.167015 4 C pz
43 -1.978127 2 C s 201 -1.798734 8 C pz
Vector 59 Occ=0.000000D+00 E= 2.988076D-01
MO Center= 2.0D+00, -1.9D+00, -5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.653614 8 C px 44 -4.992722 2 C px
140 -4.866788 6 C s 172 -4.825901 7 C pz
112 -4.462063 5 C px 201 4.353024 8 C pz
142 3.953472 6 C py 62 -3.667462 3 H s
284 3.468340 13 H s 198 3.362671 8 C s
Vector 60 Occ=0.000000D+00 E= 3.010252D-01
MO Center= 1.3D+00, -1.1D+00, -2.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 9.450108 2 C px 140 9.227013 6 C s
199 -8.691401 8 C px 62 7.931556 3 H s
112 7.011763 5 C px 284 -6.186628 13 H s
142 -5.973688 6 C py 264 -5.872896 11 H s
84 5.709006 4 C py 198 -5.294676 8 C s
Vector 61 Occ=0.000000D+00 E= 3.057758D-01
MO Center= 1.8D+00, -9.9D-01, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 7.286990 8 C px 44 -6.460784 2 C px
45 -6.030762 2 C py 169 -5.710735 7 C s
62 -5.608869 3 H s 284 5.418902 13 H s
111 4.917819 5 C s 141 -3.939332 6 C px
200 3.796582 8 C py 78 3.553036 4 C s
Vector 62 Occ=0.000000D+00 E= 3.096156D-01
MO Center= 2.7D+00, 3.2D-01, -6.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.106767 5 C s 114 -7.885956 5 C pz
43 -7.320080 2 C s 85 5.261368 4 C pz
143 5.010050 6 C pz 84 -4.272517 4 C py
198 -3.821641 8 C s 83 -3.382648 4 C px
226 2.924385 9 S s 46 -2.598333 2 C pz
Vector 63 Occ=0.000000D+00 E= 3.224070D-01
MO Center= 1.8D+00, -7.0D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 33.499431 8 C s 82 -21.633669 4 C s
226 12.272176 9 S s 43 -11.593700 2 C s
140 -8.819597 6 C s 112 -6.754887 5 C px
170 6.058362 7 C px 83 -5.732078 4 C px
45 5.543205 2 C py 200 5.491510 8 C py
Vector 64 Occ=0.000000D+00 E= 3.306729D-01
MO Center= 2.0D+00, -1.6D+00, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 41.989472 8 C s 82 -25.499727 4 C s
111 -24.814648 5 C s 45 19.089763 2 C py
140 -14.909053 6 C s 170 13.779360 7 C px
83 13.022841 4 C px 142 12.337245 6 C py
169 10.092289 7 C s 171 9.916511 7 C py
Vector 65 Occ=0.000000D+00 E= 3.340445D-01
MO Center= 2.3D+00, -1.1D+00, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -28.956443 7 C s 43 26.681642 2 C s
199 17.089288 8 C px 83 7.214786 4 C px
142 -6.327336 6 C py 198 5.677877 8 C s
45 -5.631479 2 C py 226 -5.199065 9 S s
141 4.536693 6 C px 200 -4.439370 8 C py
Vector 66 Occ=0.000000D+00 E= 3.583037D-01
MO Center= 2.4D+00, -1.1D+00, -3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 74.803227 2 C s 169 -65.429230 7 C s
112 29.052970 5 C px 199 16.493008 8 C px
142 -15.638196 6 C py 84 14.247625 4 C py
83 11.991820 4 C px 200 -11.737812 8 C py
44 11.104698 2 C px 170 10.309884 7 C px
Vector 67 Occ=0.000000D+00 E= 3.689789D-01
MO Center= 2.3D+00, -7.3D-01, -2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 52.496980 5 C s 43 -35.587318 2 C s
198 29.418557 8 C s 169 -24.413426 7 C s
82 -20.437334 4 C s 83 -13.092971 4 C px
112 -10.945148 5 C px 200 9.398757 8 C py
84 -6.340633 4 C py 44 -6.153952 2 C px
Vector 68 Occ=0.000000D+00 E= 3.751149D-01
MO Center= 2.4D+00, 8.9D-02, -4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 72.376428 8 C s 82 -54.487403 4 C s
45 39.207504 2 C py 226 -26.689618 9 S s
83 21.940386 4 C px 84 22.037509 4 C py
200 20.234529 8 C py 169 18.287981 7 C s
199 -15.881870 8 C px 111 -15.067793 5 C s
Vector 69 Occ=0.000000D+00 E= 3.805067D-01
MO Center= 2.5D+00, -4.7D-01, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 70.905114 5 C s 169 -48.493807 7 C s
43 -41.780894 2 C s 83 -25.827817 4 C px
198 23.002895 8 C s 45 -21.044867 2 C py
112 -18.718037 5 C px 226 16.681670 9 S s
199 16.379775 8 C px 84 -13.692852 4 C py
Vector 70 Occ=0.000000D+00 E= 3.874306D-01
MO Center= 2.5D+00, -1.6D+00, -3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 78.164389 6 C s 82 -61.142931 4 C s
199 -59.576822 8 C px 45 55.031366 2 C py
142 -53.868110 6 C py 170 -50.060211 7 C px
171 -37.732552 7 C py 200 30.226372 8 C py
83 24.029879 4 C px 84 20.098971 4 C py
Vector 71 Occ=0.000000D+00 E= 3.958073D-01
MO Center= -1.6D+01, -4.2D-01, 2.2D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.406920 1 O px 10 0.959497 1 O s
253 -0.829019 10 H s 11 -0.675807 1 O px
14 -0.580440 1 O s 254 0.311441 10 H s
252 0.286942 10 H s 17 -0.222185 1 O pz
24 -0.219691 1 O dxx 258 -0.188044 10 H px
Vector 72 Occ=0.000000D+00 E= 4.002838D-01
MO Center= 2.5D+00, 3.1D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 50.887114 8 C s 226 40.997282 9 S s
113 -39.884153 5 C py 82 -32.988694 4 C s
112 -25.930226 5 C px 169 -24.749363 7 C s
84 14.631340 4 C py 142 10.625955 6 C py
170 10.535895 7 C px 43 -10.161027 2 C s
Vector 73 Occ=0.000000D+00 E= 4.083232D-01
MO Center= -1.4D+01, -4.9D-01, 1.8D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 4.298790 10 H s 14 -1.740429 1 O s
254 -1.173191 10 H s 15 -1.166746 1 O px
10 -1.111450 1 O s 11 -0.430741 1 O px
17 0.186203 1 O pz 111 0.184496 5 C s
7 -0.172358 1 O px 3 -0.133201 1 O px
Vector 74 Occ=0.000000D+00 E= 4.097011D-01
MO Center= 1.2D+00, -4.2D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 29.953087 5 C s 169 -18.176551 7 C s
45 -15.388039 2 C py 83 -13.513206 4 C px
199 12.657834 8 C px 82 9.655887 4 C s
198 7.158455 8 C s 44 -6.696954 2 C px
43 -5.626425 2 C s 112 -5.453611 5 C px
Vector 75 Occ=0.000000D+00 E= 4.147581D-01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.211431 1 O pz 13 -0.621726 1 O pz
16 0.265627 1 O py 15 0.198708 1 O px
5 -0.157353 1 O pz 9 -0.143694 1 O pz
12 -0.136321 1 O py 11 -0.101379 1 O px
4 -0.034502 1 O py 8 -0.031506 1 O py
Vector 76 Occ=0.000000D+00 E= 4.147601D-01
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.227075 1 O py 12 -0.629652 1 O py
17 -0.268065 1 O pz 4 -0.159371 1 O py
8 -0.145526 1 O py 13 0.137597 1 O pz
5 0.034821 1 O pz 9 0.031801 1 O pz
Vector 77 Occ=0.000000D+00 E= 4.328521D-01
MO Center= 2.4D+00, 1.3D+00, -3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 22.934691 7 C s 43 -12.169698 2 C s
142 11.297300 6 C py 84 -11.221084 4 C py
140 -8.551623 6 C s 113 6.608997 5 C py
44 -6.413515 2 C px 264 6.384897 11 H s
112 -5.822559 5 C px 78 -5.596353 4 C s
Vector 78 Occ=0.000000D+00 E= 4.496020D-01
MO Center= 2.8D+00, -7.7D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.724445 2 C s 169 -15.535221 7 C s
141 -13.661812 6 C px 199 12.465779 8 C px
140 -9.103679 6 C s 274 8.938637 12 H s
111 -8.474008 5 C s 170 8.462705 7 C px
44 -8.362831 2 C px 62 -6.770552 3 H s
Vector 79 Occ=0.000000D+00 E= 4.536217D-01
MO Center= -1.5D+01, -4.7D-01, 1.9D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.993141 1 O s 253 -4.255959 10 H s
15 2.675823 1 O px 10 -2.465768 1 O s
254 -1.073829 10 H s 252 0.565025 10 H s
11 -0.460412 1 O px 17 -0.422870 1 O pz
27 0.278540 1 O dyy 29 0.276181 1 O dzz
Vector 80 Occ=0.000000D+00 E= 4.541617D-01
MO Center= 2.0D+00, -4.5D-01, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 33.980344 5 C s 169 -24.431766 7 C s
43 -17.609102 2 C s 83 -15.882204 4 C px
45 -15.074811 2 C py 199 14.048688 8 C px
200 10.111919 8 C py 112 -8.481663 5 C px
284 8.078358 13 H s 141 6.687090 6 C px
Vector 81 Occ=0.000000D+00 E= 4.600568D-01
MO Center= 2.7D+00, 1.2D+00, -6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 22.847729 7 C s 111 -13.585200 5 C s
226 -8.324057 9 S s 113 8.106146 5 C py
84 -7.895794 4 C py 83 7.390715 4 C px
142 7.070135 6 C py 200 -6.909187 8 C py
264 6.428825 11 H s 171 6.337272 7 C py
Vector 82 Occ=0.000000D+00 E= 4.694605D-01
MO Center= 1.5D+00, 1.5D-01, -2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.873169 2 C s 112 26.387177 5 C px
169 -23.128998 7 C s 140 22.465099 6 C s
142 -21.075036 6 C py 44 20.211528 2 C px
198 -19.875831 8 C s 84 18.048094 4 C py
111 -14.510478 5 C s 199 -14.387041 8 C px
Vector 83 Occ=0.000000D+00 E= 4.869036D-01
MO Center= 2.7D+00, 7.3D-01, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.126720 8 C s 111 -23.109100 5 C s
45 14.650811 2 C py 82 -14.552589 4 C s
142 14.356758 6 C py 169 14.184005 7 C s
84 10.704259 4 C py 83 10.486383 4 C px
43 9.517904 2 C s 170 7.695131 7 C px
Vector 84 Occ=0.000000D+00 E= 5.164307D-01
MO Center= 2.0D+00, -1.8D-01, -2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 9.973124 4 C s 43 9.664577 2 C s
141 -8.862146 6 C px 198 -7.005128 8 C s
45 -6.687682 2 C py 200 -6.617639 8 C py
169 -6.430097 7 C s 170 5.597138 7 C px
83 -5.314054 4 C px 112 5.036461 5 C px
Vector 85 Occ=0.000000D+00 E= 5.242258D-01
MO Center= 3.0D+00, 7.2D-01, -3.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.870001 8 C s 226 -12.386096 9 S s
142 11.884290 6 C py 140 -10.186075 6 C s
199 9.781352 8 C px 200 7.861975 8 C py
170 7.174252 7 C px 113 6.740276 5 C py
284 5.868321 13 H s 82 -5.309541 4 C s
Vector 86 Occ=0.000000D+00 E= 5.279416D-01
MO Center= 2.8D+00, 9.3D-01, -2.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.091092 8 C s 226 -10.664720 9 S s
199 8.817780 8 C px 142 6.330333 6 C py
111 6.274068 5 C s 140 -5.788634 6 C s
200 5.377097 8 C py 170 4.517949 7 C px
284 4.178699 13 H s 169 -4.083953 7 C s
Vector 87 Occ=0.000000D+00 E= 5.472477D-01
MO Center= 2.6D+00, 6.7D-01, -1.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 19.954467 5 C s 43 -10.921341 2 C s
198 9.974671 8 C s 199 8.749825 8 C px
226 -7.848108 9 S s 44 -7.390540 2 C px
45 -6.905144 2 C py 112 -6.149245 5 C px
141 5.838608 6 C px 84 -5.480921 4 C py
Vector 88 Occ=0.000000D+00 E= 5.611856D-01
MO Center= 2.5D+00, 1.7D-01, -2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 12.397940 5 C s 142 -12.073319 6 C py
198 -12.081055 8 C s 169 -10.778114 7 C s
112 8.338310 5 C px 83 -7.937819 4 C px
140 7.594802 6 C s 44 6.738688 2 C px
113 5.612202 5 C py 170 -4.820570 7 C px
Vector 89 Occ=0.000000D+00 E= 5.659540D-01
MO Center= 2.3D+00, 3.1D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 20.485731 4 C s 140 -16.949842 6 C s
45 -13.512987 2 C py 199 13.313912 8 C px
198 -10.337260 8 C s 170 10.255937 7 C px
200 -9.900135 8 C py 142 9.720737 6 C py
84 -9.661447 4 C py 43 8.901539 2 C s
Vector 90 Occ=0.000000D+00 E= 5.830183D-01
MO Center= 2.8D+00, 1.1D+00, -7.6D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 19.048714 5 C s 226 14.544521 9 S s
43 -13.840440 2 C s 169 -12.478976 7 C s
83 -9.455389 4 C px 112 -8.793226 5 C px
113 -8.309299 5 C py 45 -7.858070 2 C py
84 -5.594512 4 C py 78 -4.933287 4 C s
Vector 91 Occ=0.000000D+00 E= 6.006885D-01
MO Center= 2.3D+00, 6.8D-01, 9.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 7.920343 9 S s 198 7.182928 8 C s
113 -6.252777 5 C py 112 -5.361540 5 C px
78 -4.484957 4 C s 107 -4.332857 5 C s
142 4.113337 6 C py 39 -3.872656 2 C s
293 3.445688 14 H s 294 -3.293436 14 H s
Vector 92 Occ=0.000000D+00 E= 6.150969D-01
MO Center= 2.8D+00, -2.8D-01, -3.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.644642 6 C s 142 -8.643629 6 C py
140 7.318571 6 C s 169 -5.848428 7 C s
78 -5.253820 4 C s 170 -5.147413 7 C px
199 -5.088198 8 C px 111 4.057964 5 C s
171 -3.866791 7 C py 45 3.841627 2 C py
Vector 93 Occ=0.000000D+00 E= 6.312861D-01
MO Center= 2.0D+00, -1.2D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 13.844473 4 C s 198 -9.145083 8 C s
45 -8.525943 2 C py 199 6.688010 8 C px
200 -6.511349 8 C py 83 -6.318080 4 C px
43 6.099978 2 C s 169 -5.787902 7 C s
111 5.177845 5 C s 194 5.147162 8 C s
Vector 94 Occ=0.000000D+00 E= 6.398275D-01
MO Center= 1.9D+00, -1.7D-01, -2.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 14.824298 5 C s 43 -10.039461 2 C s
140 8.257138 6 C s 198 -7.669574 8 C s
142 -6.558671 6 C py 39 6.507030 2 C s
113 6.390802 5 C py 78 -5.077987 4 C s
226 -4.780459 9 S s 170 -4.696662 7 C px
Vector 95 Occ=0.000000D+00 E= 6.472406D-01
MO Center= 1.9D+00, -3.6D-01, -2.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 12.040396 4 C s 142 9.746923 6 C py
140 -8.949936 6 C s 169 8.233768 7 C s
111 -7.461500 5 C s 198 -6.982218 8 C s
78 -6.052063 4 C s 45 -5.850446 2 C py
170 5.418704 7 C px 199 5.394851 8 C px
Vector 96 Occ=0.000000D+00 E= 6.755277D-01
MO Center= 2.2D+00, -1.2D+00, -2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 9.159987 4 C s 165 7.007843 7 C s
45 -6.628742 2 C py 169 5.906127 7 C s
83 -5.838258 4 C px 142 5.720333 6 C py
39 5.372397 2 C s 200 -5.198181 8 C py
112 -5.012019 5 C px 194 -5.027413 8 C s
Vector 97 Occ=0.000000D+00 E= 6.870302D-01
MO Center= 1.2D+00, -6.0D-01, -2.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -1.990395 6 C s 114 1.881547 5 C pz
142 1.820532 6 C py 169 1.818926 7 C s
82 1.320910 4 C s 45 -1.195153 2 C py
170 1.147778 7 C px 43 -1.123952 2 C s
83 -0.928742 4 C px 194 -0.914006 8 C s
Vector 98 Occ=0.000000D+00 E= 7.031683D-01
MO Center= 2.2D+00, -1.2D+00, -3.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 10.694914 7 C s 113 9.253172 5 C py
140 -9.215514 6 C s 226 -6.365800 9 S s
82 6.185466 4 C s 43 -5.964732 2 C s
39 5.909963 2 C s 142 5.600954 6 C py
171 5.129774 7 C py 194 -4.847308 8 C s
Vector 99 Occ=0.000000D+00 E= 7.209143D-01
MO Center= 1.7D+00, -3.2D-01, -2.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 13.601783 5 C s 169 -9.328391 7 C s
198 7.646048 8 C s 107 -5.506745 5 C s
43 -5.339714 2 C s 82 -4.798046 4 C s
78 3.311289 4 C s 83 -2.437892 4 C px
136 2.178839 6 C s 142 -2.070400 6 C py
Vector 100 Occ=0.000000D+00 E= 7.266948D-01
MO Center= 2.4D+00, -3.1D-01, -4.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 18.713312 5 C s 198 13.153709 8 C s
169 -12.858497 7 C s 226 -9.828304 9 S s
107 -9.112653 5 C s 82 -7.435543 4 C s
113 6.626215 5 C py 165 5.516535 7 C s
78 5.247282 4 C s 43 -4.335830 2 C s
Vector 101 Occ=0.000000D+00 E= 7.330468D-01
MO Center= 2.3D+00, -5.9D-01, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 29.605848 8 C s 82 -18.084396 4 C s
111 15.110764 5 C s 43 -14.783885 2 C s
112 -12.418134 5 C px 113 -10.958161 5 C py
169 -8.554949 7 C s 226 7.094065 9 S s
107 -6.695729 5 C s 44 -6.309201 2 C px
Vector 102 Occ=0.000000D+00 E= 7.397462D-01
MO Center= 2.2D+00, -1.1D+00, -2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.380939 8 C s 82 -3.303939 4 C s
112 -3.132007 5 C px 113 -3.098909 5 C py
43 -3.035213 2 C s 226 2.193796 9 S s
111 2.091093 5 C s 141 1.602042 6 C px
142 1.531599 6 C py 219 1.340918 9 S s
Vector 103 Occ=0.000000D+00 E= 7.499819D-01
MO Center= 2.5D+00, -5.5D-01, -3.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.654518 7 C s 140 5.605568 6 C s
111 -5.416265 5 C s 199 -5.190010 8 C px
45 5.079862 2 C py 138 4.325739 6 C py
170 -4.342709 7 C px 83 4.213859 4 C px
41 -4.057558 2 C py 195 3.997940 8 C px
Vector 104 Occ=0.000000D+00 E= 7.604369D-01
MO Center= 2.7D+00, -3.8D-01, -3.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 9.282266 8 C s 107 -5.797014 5 C s
78 4.207539 4 C s 82 -4.077679 4 C s
142 2.995338 6 C py 112 -2.949848 5 C px
44 -2.486365 2 C px 219 2.282284 9 S s
113 -2.259962 5 C py 140 -2.101269 6 C s
Vector 105 Occ=0.000000D+00 E= 7.631830D-01
MO Center= 2.0D+00, -1.0D+00, -2.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 11.154498 4 C s 199 10.329208 8 C px
107 -8.929212 5 C s 165 -8.841794 7 C s
45 -8.580699 2 C py 44 -8.192817 2 C px
111 7.494432 5 C s 140 -7.204217 6 C s
194 5.550008 8 C s 82 5.392441 4 C s
Vector 106 Occ=0.000000D+00 E= 7.886895D-01
MO Center= 1.5D+00, -5.7D-01, -9.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 20.472204 6 C s 45 16.131290 2 C py
199 -16.067007 8 C px 39 -15.764184 2 C s
142 -14.933434 6 C py 78 14.345261 4 C s
82 -14.048684 4 C s 170 -12.564836 7 C px
171 -10.402735 7 C py 112 10.028084 5 C px
Vector 107 Occ=0.000000D+00 E= 7.951368D-01
MO Center= 1.2D+00, -1.0D+00, -4.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -4.226684 6 C s 39 3.854394 2 C s
142 3.641007 6 C py 198 3.193647 8 C s
199 2.945194 8 C px 112 -2.841063 5 C px
43 -2.739078 2 C s 78 -2.733601 4 C s
170 2.596610 7 C px 45 -2.570140 2 C py
Vector 108 Occ=0.000000D+00 E= 8.095938D-01
MO Center= 2.0D+00, -8.7D-01, -3.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 17.880042 5 C s 194 -17.331459 8 C s
165 13.118334 7 C s 226 -10.635959 9 S s
142 -9.619848 6 C py 113 9.428705 5 C py
169 -9.318258 7 C s 82 -9.145251 4 C s
140 9.059346 6 C s 136 -6.461792 6 C s
Vector 109 Occ=0.000000D+00 E= 8.177299D-01
MO Center= 2.3D+00, -4.9D-01, -3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.176869 2 C s 111 -27.725446 5 C s
136 -19.765036 6 C s 83 15.438331 4 C px
107 14.352458 5 C s 112 13.528290 5 C px
84 10.444344 4 C py 198 -9.249290 8 C s
45 9.113618 2 C py 165 8.776684 7 C s
Vector 110 Occ=0.000000D+00 E= 8.244379D-01
MO Center= 1.8D+00, -9.0D-01, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 20.029959 5 C s 45 -11.882119 2 C py
198 -11.560822 8 C s 43 -10.441646 2 C s
83 -10.395537 4 C px 169 -9.453668 7 C s
82 8.737860 4 C s 199 5.585214 8 C px
78 -5.381626 4 C s 200 5.151709 8 C py
Vector 111 Occ=0.000000D+00 E= 8.255194D-01
MO Center= -1.4D+01, -4.9D-01, 1.8D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 4.418224 10 H s 14 -2.059666 1 O s
252 -1.794344 10 H s 15 -1.283305 1 O px
254 -0.663376 10 H s 10 -0.447776 1 O s
258 -0.433197 10 H px 11 0.409400 1 O px
6 0.251750 1 O s 7 0.251826 1 O px
Vector 112 Occ=0.000000D+00 E= 8.350377D-01
MO Center= 1.8D+00, -2.4D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 51.862108 7 C s 43 -20.580235 2 C s
198 -20.654134 8 C s 84 -17.345666 4 C py
111 -17.382906 5 C s 113 12.739953 5 C py
82 11.854101 4 C s 78 -11.750275 4 C s
199 -11.568193 8 C px 142 10.269269 6 C py
Vector 113 Occ=0.000000D+00 E= 8.423626D-01
MO Center= 2.5D+00, -1.4D+00, -2.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 10.379460 5 C s 169 -5.245587 7 C s
43 -5.114523 2 C s 83 -3.856856 4 C px
142 -3.824244 6 C py 45 -2.866036 2 C py
198 -2.496987 8 C s 170 -2.312521 7 C px
200 2.255774 8 C py 194 -2.224358 8 C s
Vector 114 Occ=0.000000D+00 E= 8.501151D-01
MO Center= 2.0D+00, -5.6D-01, -2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.485311 8 C s 43 -5.432101 2 C s
112 -5.369876 5 C px 82 -5.184741 4 C s
111 4.202389 5 C s 113 -4.219192 5 C py
226 3.782583 9 S s 39 3.507903 2 C s
140 -3.476540 6 C s 142 3.241433 6 C py
Vector 115 Occ=0.000000D+00 E= 8.580435D-01
MO Center= 2.3D+00, -2.4D-01, -3.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.595777 8 C s 43 -5.108150 2 C s
82 -4.152888 4 C s 112 -4.040640 5 C px
111 3.697020 5 C s 114 2.965871 5 C pz
165 2.575948 7 C s 194 -2.450776 8 C s
219 2.434859 9 S s 44 -2.366370 2 C px
Vector 116 Occ=0.000000D+00 E= 8.641210D-01
MO Center= 2.2D+00, -6.5D-01, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 41.171507 8 C s 43 -30.953304 2 C s
112 -26.710129 5 C px 82 -21.581408 4 C s
111 19.592475 5 C s 141 15.831864 6 C px
226 15.607906 9 S s 142 15.120195 6 C py
44 -14.878075 2 C px 113 -14.742695 5 C py
Vector 117 Occ=0.000000D+00 E= 8.788148D-01
MO Center= 2.6D+00, 3.8D-02, -2.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 11.144095 5 C py 226 -11.193840 9 S s
39 -9.801181 2 C s 111 8.573424 5 C s
136 7.442939 6 C s 199 7.327599 8 C px
82 5.974325 4 C s 219 -5.338355 9 S s
45 -5.300625 2 C py 112 5.202838 5 C px
Vector 118 Occ=0.000000D+00 E= 8.832417D-01
MO Center= 1.9D+00, -6.8D-01, -2.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.391025 2 C s 111 -10.863535 5 C s
39 -10.774494 2 C s 198 -10.271865 8 C s
82 8.379805 4 C s 200 -8.419507 8 C py
165 7.735694 7 C s 44 7.617914 2 C px
169 -7.329804 7 C s 112 6.002109 5 C px
Vector 119 Occ=0.000000D+00 E= 8.896017D-01
MO Center= 2.0D+00, -2.9D-01, -2.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.485704 9 S s 113 -4.548824 5 C py
198 -4.385168 8 C s 165 4.320858 7 C s
169 -4.164643 7 C s 200 -3.511039 8 C py
136 -2.633678 6 C s 142 -2.645317 6 C py
78 -2.257568 4 C s 284 -2.088408 13 H s
Vector 120 Occ=0.000000D+00 E= 9.015945D-01
MO Center= 2.4D+00, 1.1D-01, -2.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 15.242553 8 C s 111 -13.538401 5 C s
169 12.320608 7 C s 226 -9.464705 9 S s
142 8.711917 6 C py 194 -8.090115 8 C s
82 -7.767600 4 C s 45 7.660957 2 C py
83 5.651577 4 C px 84 5.649052 4 C py
Vector 121 Occ=0.000000D+00 E= 9.188677D-01
MO Center= 2.5D+00, 2.6D-01, -2.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 13.989599 5 C s 194 -11.735588 8 C s
111 -8.858538 5 C s 199 -7.649356 8 C px
39 7.478850 2 C s 136 -7.511266 6 C s
45 6.811717 2 C py 78 -6.378029 4 C s
44 5.618909 2 C px 82 -5.403803 4 C s
Vector 122 Occ=0.000000D+00 E= 9.432742D-01
MO Center= 2.2D+00, -8.7D-01, -2.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.762566 5 C s 107 -3.718954 5 C s
226 -2.875708 9 S s 199 2.322476 8 C px
78 2.286185 4 C s 136 2.246440 6 C s
113 2.166911 5 C py 45 -2.106387 2 C py
39 -2.037415 2 C s 84 -1.746210 4 C py
Vector 123 Occ=0.000000D+00 E= 9.639387D-01
MO Center= 2.7D+00, 3.8D-01, 4.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 12.576388 6 C s 199 -9.403296 8 C px
142 -9.007160 6 C py 45 8.493225 2 C py
170 -7.088482 7 C px 112 6.941212 5 C px
82 -6.401640 4 C s 108 -6.220069 5 C px
138 6.051648 6 C py 43 5.895490 2 C s
Vector 124 Occ=0.000000D+00 E= 9.769496D-01
MO Center= 2.2D+00, 1.7D-01, -2.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 11.716903 4 C s 39 -9.852540 2 C s
107 -5.285162 5 C s 80 -4.407473 4 C py
44 -4.071999 2 C px 108 3.933009 5 C px
169 3.787336 7 C s 84 -3.540029 4 C py
165 -3.515991 7 C s 140 -2.842080 6 C s
Vector 125 Occ=0.000000D+00 E= 9.836910D-01
MO Center= 2.5D+00, -1.5D-01, -2.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 17.465015 7 C s 198 14.491832 8 C s
136 -12.292238 6 C s 194 -11.266177 8 C s
113 -7.646653 5 C py 39 7.239871 2 C s
107 7.238721 5 C s 112 -7.059657 5 C px
82 -6.881882 4 C s 226 6.191317 9 S s
Vector 126 Occ=0.000000D+00 E= 9.861475D-01
MO Center= 1.9D+00, -7.1D-01, -2.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 4.010285 6 C s 108 -2.947507 5 C px
199 -2.931203 8 C px 45 2.769806 2 C py
136 2.775502 6 C s 138 2.662634 6 C py
82 -2.644138 4 C s 142 -2.558144 6 C py
195 2.413526 8 C px 109 2.336834 5 C py
Vector 127 Occ=0.000000D+00 E= 1.006709D+00
MO Center= 2.5D+00, -2.7D-01, -1.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.138984 6 C s 140 -11.842689 6 C s
165 -9.429119 7 C s 199 9.186606 8 C px
142 8.063716 6 C py 170 7.988098 7 C px
198 6.771829 8 C s 45 -5.944286 2 C py
171 5.480989 7 C py 167 -5.401771 7 C py
Vector 128 Occ=0.000000D+00 E= 1.016124D+00
MO Center= 2.2D+00, -1.6D-01, -1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 11.184237 4 C s 165 8.971826 7 C s
45 -8.663105 2 C py 140 -8.197994 6 C s
199 7.612653 8 C px 195 -7.446992 8 C px
78 -6.280411 4 C s 41 5.784099 2 C py
166 -5.574431 7 C px 170 5.580195 7 C px
Vector 129 Occ=0.000000D+00 E= 1.019667D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 1.212703 10 H pz 13 -0.453925 1 O pz
258 0.197614 10 H px 259 0.192347 10 H py
17 -0.161523 1 O pz 9 -0.104751 1 O pz
11 -0.074019 1 O px 12 -0.071997 1 O py
257 -0.065229 10 H pz 5 -0.057129 1 O pz
Vector 130 Occ=0.000000D+00 E= 1.019667D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 1.228173 10 H py 12 -0.459722 1 O py
260 -0.195610 10 H pz 16 -0.163585 1 O py
8 -0.106086 1 O py 13 0.073216 1 O pz
256 -0.066061 10 H py 4 -0.057857 1 O py
19 0.034120 1 O dxy 17 0.026054 1 O pz
Vector 131 Occ=0.000000D+00 E= 1.071347D+00
MO Center= 2.4D+00, -4.2D-01, -3.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.966435 6 C s 169 -6.832600 7 C s
165 -6.138417 7 C s 111 5.016008 5 C s
107 -4.804297 5 C s 142 -4.578950 6 C py
140 4.318228 6 C s 219 3.715367 9 S s
137 -3.401942 6 C px 194 3.282824 8 C s
Vector 132 Occ=0.000000D+00 E= 1.087076D+00
MO Center= 2.3D+00, -1.4D-01, -1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 11.509055 5 C s 78 -6.299369 4 C s
111 5.656532 5 C s 136 -5.238750 6 C s
137 3.923621 6 C px 169 -3.208460 7 C s
113 2.973823 5 C py 194 -2.959714 8 C s
79 -2.889917 4 C px 165 2.544590 7 C s
Vector 133 Occ=0.000000D+00 E= 1.098676D+00
MO Center= 2.3D+00, -1.8D-01, -1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 11.684875 5 C s 136 -9.123339 6 C s
198 5.373019 8 C s 109 -5.051631 5 C py
137 4.200801 6 C px 78 -3.540304 4 C s
80 3.168286 4 C py 165 2.621578 7 C s
196 2.609109 8 C py 111 2.493316 5 C s
Vector 134 Occ=0.000000D+00 E= 1.139642D+00
MO Center= 2.9D+00, 9.3D-01, -7.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 12.805847 4 C s 108 11.667650 5 C px
138 -7.295968 6 C py 165 -6.796639 7 C s
79 5.563652 4 C px 194 5.181038 8 C s
109 -4.397761 5 C py 136 -4.228912 6 C s
39 -4.163756 2 C s 107 -3.993003 5 C s
Vector 135 Occ=0.000000D+00 E= 1.187890D+00
MO Center= 1.9D+00, -5.5D-01, -4.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -9.821061 8 C s 39 9.191912 2 C s
78 -8.654814 4 C s 107 6.682140 5 C s
165 6.478383 7 C s 40 6.162134 2 C px
136 -3.791323 6 C s 196 -3.806985 8 C py
43 3.651092 2 C s 80 3.101467 4 C py
Vector 136 Occ=0.000000D+00 E= 1.195261D+00
MO Center= -1.6D+01, -4.4D-01, 2.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 3.562192 1 O px 252 -3.536158 10 H s
10 2.880541 1 O s 258 1.852887 10 H px
15 -1.231952 1 O px 14 -0.837531 1 O s
13 -0.563990 1 O pz 253 0.523053 10 H s
24 0.406202 1 O dxx 7 -0.354861 1 O px
Vector 137 Occ=0.000000D+00 E= 1.199070D+00
MO Center= 1.6D+00, -8.4D-01, -4.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 24.380372 2 C s 78 -22.978559 4 C s
194 -23.001699 8 C s 107 20.490149 5 C s
165 19.042279 7 C s 40 14.218751 2 C px
136 -13.758560 6 C s 80 9.082902 4 C py
196 -8.166459 8 C py 79 -6.879478 4 C px
Vector 138 Occ=0.000000D+00 E= 1.225498D+00
MO Center= 2.0D+00, -7.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 9.600975 9 S s 78 -8.222856 4 C s
43 -6.751071 2 C s 113 -6.674593 5 C py
169 -6.587054 7 C s 111 6.469682 5 C s
194 -6.384512 8 C s 136 -5.687865 6 C s
112 -5.353385 5 C px 83 -3.317897 4 C px
Vector 139 Occ=0.000000D+00 E= 1.231059D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.577188 1 O s 14 -3.614214 1 O s
6 -2.473745 1 O s 252 -1.459870 10 H s
27 -1.209665 1 O dyy 29 -1.208570 1 O dzz
24 -1.164470 1 O dxx 253 1.111582 10 H s
11 1.011260 1 O px 15 -0.837336 1 O px
Vector 140 Occ=0.000000D+00 E= 1.231336D+00
MO Center= 1.3D+00, -7.2D-01, -2.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.221882 2 C pz 81 -1.647313 4 C pz
197 -1.477377 8 C pz 136 -1.040338 6 C s
169 -0.989742 7 C s 210 0.759987 8 C dxz
96 0.744769 4 C dyz 226 0.727520 9 S s
123 -0.722906 5 C dxz 46 -0.710607 2 C pz
Vector 141 Occ=0.000000D+00 E= 1.248127D+00
MO Center= 1.5D+00, -5.4D-01, -2.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 10.074038 6 C s 165 -6.959517 7 C s
109 6.671620 5 C py 39 -6.544253 2 C s
194 6.445170 8 C s 107 -6.057244 5 C s
80 -5.819282 4 C py 140 5.456069 6 C s
78 4.673508 4 C s 142 -4.533679 6 C py
Vector 142 Occ=0.000000D+00 E= 1.259181D+00
MO Center= 1.7D+00, -8.5D-01, -2.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 13.948646 4 C s 39 -9.485934 2 C s
107 -9.001155 5 C s 165 -9.037952 7 C s
136 6.886922 6 C s 194 6.784265 8 C s
140 -5.880918 6 C s 108 5.776272 5 C px
82 5.721518 4 C s 79 5.271339 4 C px
Vector 143 Occ=0.000000D+00 E= 1.276123D+00
MO Center= 2.2D+00, -7.1D-01, -2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 12.855195 4 C s 165 -10.335825 7 C s
39 -10.099800 2 C s 136 9.905716 6 C s
107 -9.409222 5 C s 194 7.256150 8 C s
109 5.079480 5 C py 108 4.984048 5 C px
137 -4.885846 6 C px 80 -4.622999 4 C py
Vector 144 Occ=0.000000D+00 E= 1.310677D+00
MO Center= 2.4D+00, 6.1D-02, -2.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 15.255290 4 C s 136 14.930324 6 C s
165 -13.050550 7 C s 39 -12.940171 2 C s
107 -11.835334 5 C s 137 -7.936629 6 C px
109 7.651552 5 C py 194 7.512484 8 C s
108 6.698914 5 C px 79 6.252694 4 C px
Vector 145 Occ=0.000000D+00 E= 1.348097D+00
MO Center= 1.4D+00, -1.2D+00, -2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.303851 2 C s 78 -7.998187 4 C s
80 6.472840 4 C py 107 5.541028 5 C s
196 -3.998974 8 C py 195 3.434214 8 C px
194 -3.136616 8 C s 109 -3.074360 5 C py
35 2.708558 2 C s 40 2.533565 2 C px
Vector 146 Occ=0.000000D+00 E= 1.358956D+00
MO Center= -1.5D+01, -4.5D-01, 2.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.664794 1 O pz 9 -0.840916 1 O pz
17 -0.704526 1 O pz 11 0.268991 1 O px
5 -0.261368 1 O pz 260 -0.184669 10 H pz
12 0.180427 1 O py 7 -0.135806 1 O px
15 -0.113899 1 O px 8 -0.091137 1 O py
Vector 147 Occ=0.000000D+00 E= 1.358957D+00
MO Center= -1.5D+01, -4.5D-01, 2.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.685675 1 O py 8 -0.851452 1 O py
16 -0.713374 1 O py 4 -0.264643 1 O py
259 -0.186975 10 H py 13 -0.185893 1 O pz
9 0.093901 1 O pz 17 0.078665 1 O pz
25 -0.036308 1 O dxy 5 0.029186 1 O pz
Vector 148 Occ=0.000000D+00 E= 1.364005D+00
MO Center= 2.0D+00, -3.4D-01, -3.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 9.148153 4 C s 165 -8.726441 7 C s
138 -5.949115 6 C py 136 -5.112101 6 C s
198 4.930772 8 C s 74 -4.233407 4 C s
79 3.131189 4 C px 167 -3.133296 7 C py
108 3.114721 5 C px 97 -2.790183 4 C dzz
Vector 149 Occ=0.000000D+00 E= 1.381964D+00
MO Center= 2.5D+00, -6.1D-01, -2.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 11.249000 5 C s 140 -8.482230 6 C s
39 -7.989997 2 C s 199 6.429948 8 C px
138 -6.243533 6 C py 198 6.008082 8 C s
226 -5.963156 9 S s 43 5.677258 2 C s
142 5.700805 6 C py 170 5.435289 7 C px
Vector 150 Occ=0.000000D+00 E= 1.391676D+00
MO Center= 2.5D+00, -4.7D-01, -2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 11.333276 7 C s 194 -10.288812 8 C s
111 -7.448212 5 C s 107 6.731276 5 C s
43 6.000762 2 C s 195 -5.468505 8 C px
109 -4.331534 5 C py 138 3.431533 6 C py
226 3.271947 9 S s 190 3.135578 8 C s
Vector 151 Occ=0.000000D+00 E= 1.420068D+00
MO Center= 1.7D+00, -9.6D-01, -2.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 14.510360 7 C s 82 13.003990 4 C s
45 -10.852484 2 C py 41 10.183814 2 C py
78 -9.736653 4 C s 136 -9.635399 6 C s
198 -8.463386 8 C s 199 7.827447 8 C px
195 -7.247191 8 C px 80 6.710620 4 C py
Vector 152 Occ=0.000000D+00 E= 1.432753D+00
MO Center= 2.0D+00, -7.6D-01, -2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 2.097577 2 C dyz 96 1.484640 4 C dyz
212 1.365017 8 C dyz 123 -1.332623 5 C dxz
111 1.226830 5 C s 154 1.206344 6 C dyz
181 1.134865 7 C dxz 197 1.083793 8 C pz
169 -0.947488 7 C s 226 0.890527 9 S s
Vector 153 Occ=0.000000D+00 E= 1.470845D+00
MO Center= 2.2D+00, -3.6D-01, -1.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.303874 5 C s 169 -2.256236 7 C s
39 -1.993718 2 C s 226 1.958976 9 S s
78 1.757973 4 C s 136 -1.713787 6 C s
142 -1.555886 6 C py 94 1.502809 4 C dxz
82 -1.425311 4 C s 194 -1.419219 8 C s
Vector 154 Occ=0.000000D+00 E= 1.474127D+00
MO Center= 1.3D+00, -4.0D-01, -1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.542007 2 C s 78 -7.838076 4 C s
43 -7.695576 2 C s 111 5.297538 5 C s
41 5.100799 2 C py 107 -4.914992 5 C s
80 4.602806 4 C py 45 -4.154608 2 C py
35 -3.962320 2 C s 82 3.682141 4 C s
Vector 155 Occ=0.000000D+00 E= 1.493731D+00
MO Center= 2.5D+00, 8.7D-01, 1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.033799 5 C s 43 -7.515510 2 C s
39 7.335751 2 C s 83 -4.800155 4 C px
78 -4.234273 4 C s 194 -3.908670 8 C s
45 -3.301016 2 C py 80 3.060654 4 C py
79 2.592427 4 C px 84 -2.511764 4 C py
Vector 156 Occ=0.000000D+00 E= 1.517285D+00
MO Center= 1.1D+00, -5.2D-01, -2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 9.506929 4 C s 107 -7.737817 5 C s
165 5.746041 7 C s 169 -3.908390 7 C s
74 -3.500492 4 C s 39 -3.411427 2 C s
111 3.181028 5 C s 92 -2.927839 4 C dxx
136 2.798287 6 C s 195 -2.764401 8 C px
Vector 157 Occ=0.000000D+00 E= 1.525382D+00
MO Center= 2.2D+00, -4.5D-01, -2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 5.166503 4 C s 111 4.490537 5 C s
107 -4.418665 5 C s 169 -2.842805 7 C s
165 2.388046 7 C s 79 2.254561 4 C px
43 -2.068347 2 C s 108 1.888560 5 C px
84 -1.712832 4 C py 194 -1.655284 8 C s
Vector 158 Occ=0.000000D+00 E= 1.530472D+00
MO Center= 1.9D+00, -2.3D-01, -2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.873810 5 C s 136 -6.098457 6 C s
169 -5.839537 7 C s 109 -5.301668 5 C py
39 5.075205 2 C s 78 -5.042989 4 C s
80 4.631717 4 C py 138 -4.275011 6 C py
41 4.185287 2 C py 45 -4.097692 2 C py
Vector 159 Occ=0.000000D+00 E= 1.547841D+00
MO Center= 2.1D+00, -1.1D+00, -2.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.316554 2 C s 107 -11.119696 5 C s
194 -9.720975 8 C s 43 -8.947264 2 C s
78 7.515777 4 C s 198 7.524560 8 C s
82 -6.798689 4 C s 111 6.760433 5 C s
196 -6.114491 8 C py 195 4.861313 8 C px
Vector 160 Occ=0.000000D+00 E= 1.553755D+00
MO Center= 1.7D+00, -5.3D-01, -2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 9.458367 4 C s 39 -8.306649 2 C s
136 -7.442533 6 C s 41 -7.264946 2 C py
43 6.874407 2 C s 107 6.766531 5 C s
45 6.589985 2 C py 83 6.264989 4 C px
82 -5.850351 4 C s 79 -5.677771 4 C px
Vector 161 Occ=0.000000D+00 E= 1.565624D+00
MO Center= 2.6D+00, -1.1D+00, -2.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -8.147765 7 C s 107 7.875699 5 C s
138 -7.167507 6 C py 169 5.813329 7 C s
78 5.576846 4 C s 108 4.920363 5 C px
111 -4.226007 5 C s 109 -3.245507 5 C py
194 -3.224793 8 C s 166 -3.185564 7 C px
Vector 162 Occ=0.000000D+00 E= 1.569023D+00
MO Center= 2.3D+00, -7.7D-01, -3.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 15.715553 5 C s 111 -8.945315 5 C s
78 -7.973011 4 C s 169 7.194551 7 C s
165 -6.790438 7 C s 198 -6.194985 8 C s
39 4.939463 2 C s 109 -4.746602 5 C py
138 -4.224692 6 C py 80 4.115529 4 C py
Vector 163 Occ=0.000000D+00 E= 1.582820D+00
MO Center= 2.5D+00, -1.3D+00, -3.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 8.422440 6 C s 226 -7.320597 9 S s
112 6.550208 5 C px 113 6.382972 5 C py
41 -6.223758 2 C py 108 -6.186748 5 C px
79 -6.084963 4 C px 45 5.491696 2 C py
199 -5.510166 8 C px 140 5.319705 6 C s
Vector 164 Occ=0.000000D+00 E= 1.588150D+00
MO Center= 2.3D+00, -1.2D+00, -2.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.922370 2 C s 194 -7.816089 8 C s
43 6.939858 2 C s 136 6.639308 6 C s
111 -6.291577 5 C s 78 -4.907648 4 C s
170 4.669978 7 C px 107 -4.612780 5 C s
200 -4.114111 8 C py 166 -4.077761 7 C px
Vector 165 Occ=0.000000D+00 E= 1.603353D+00
MO Center= 2.0D+00, -2.8D-01, -2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 11.351394 4 C s 165 9.525608 7 C s
107 -8.986841 5 C s 108 8.195130 5 C px
39 -8.146781 2 C s 79 7.394822 4 C px
198 6.527105 8 C s 82 -5.609152 4 C s
136 -5.542911 6 C s 138 -4.993383 6 C py
Vector 166 Occ=0.000000D+00 E= 1.619805D+00
MO Center= 1.7D+00, -8.9D-01, -2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 16.200128 8 C s 111 -10.289262 5 C s
82 8.986353 4 C s 198 -9.012672 8 C s
43 8.115804 2 C s 165 -6.714597 7 C s
107 5.979037 5 C s 136 -5.841769 6 C s
140 -5.402242 6 C s 169 5.398644 7 C s
Vector 167 Occ=0.000000D+00 E= 1.647199D+00
MO Center= -1.5D+01, -4.8D-01, 1.8D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.277139 1 O s 258 2.260345 10 H px
253 -2.162622 10 H s 252 -1.587963 10 H s
14 1.001908 1 O s 7 0.791357 1 O px
15 0.648213 1 O px 11 0.596430 1 O px
260 -0.357870 10 H pz 6 0.330564 1 O s
Vector 168 Occ=0.000000D+00 E= 1.673253D+00
MO Center= 2.2D+00, -1.0D+00, -3.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 18.474334 5 C s 165 13.911702 7 C s
78 -13.136920 4 C s 39 12.386482 2 C s
136 -11.047002 6 C s 199 -5.555724 8 C px
111 -5.034497 5 C s 137 5.017509 6 C px
169 4.779958 7 C s 194 -4.769338 8 C s
Vector 169 Occ=0.000000D+00 E= 1.710890D+00
MO Center= 2.6D+00, -4.3D-02, -8.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 15.870866 6 C s 165 -15.859991 7 C s
194 11.704498 8 C s 107 -10.341840 5 C s
78 9.059315 4 C s 39 -8.509099 2 C s
198 -6.521870 8 C s 219 -6.485218 9 S s
43 -6.114185 2 C s 113 5.923833 5 C py
Vector 170 Occ=0.000000D+00 E= 1.717038D+00
MO Center= 2.1D+00, -6.6D-01, -5.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 14.068835 6 C s 165 -13.556704 7 C s
194 12.092256 8 C s 169 7.330538 7 C s
43 -6.734138 2 C s 78 6.372013 4 C s
107 -6.278301 5 C s 39 -5.802232 2 C s
84 -4.516818 4 C py 198 -4.432917 8 C s
Vector 171 Occ=0.000000D+00 E= 1.726957D+00
MO Center= 1.0D+00, -9.1D-01, -2.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.896803 2 C s 198 -20.901293 8 C s
39 -16.672875 2 C s 111 -16.281179 5 C s
112 15.500233 5 C px 194 12.192130 8 C s
44 10.043458 2 C px 82 9.411659 4 C s
140 8.960979 6 C s 142 -8.930583 6 C py
Vector 172 Occ=0.000000D+00 E= 1.737071D+00
MO Center= 2.9D+00, 6.3D-01, -3.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 12.916186 5 C s 136 -12.900683 6 C s
194 -12.045103 8 C s 165 11.562507 7 C s
219 -9.961277 9 S s 78 -9.493781 4 C s
112 8.757942 5 C px 198 -8.623752 8 C s
142 -7.651530 6 C py 169 -7.520106 7 C s
Vector 173 Occ=0.000000D+00 E= 1.745585D+00
MO Center= 1.8D+00, -4.8D-01, -2.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 29.827163 7 C s 111 -14.440339 5 C s
78 -13.434517 4 C s 198 -12.568823 8 C s
82 8.785382 4 C s 84 -8.361559 4 C py
113 7.371453 5 C py 165 -6.954390 7 C s
142 6.607149 6 C py 43 -6.251598 2 C s
Vector 174 Occ=0.000000D+00 E= 1.797561D+00
MO Center= 2.1D+00, -8.8D-01, -2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 -2.902846 6 C dyz 57 2.774526 2 C dyz
123 2.506218 5 C dxz 210 -2.463674 8 C dxz
94 2.325528 4 C dxz 181 -2.309250 7 C dxz
183 -1.542141 7 C dyz 212 1.531056 8 C dyz
125 -1.390030 5 C dyz 96 1.352673 4 C dyz
Vector 175 Occ=0.000000D+00 E= 1.865406D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 0.815214 1 O dyy 29 -0.793359 1 O dzz
28 -0.575480 1 O dyz 26 -0.268046 1 O dxz
25 -0.043397 1 O dxy
Vector 176 Occ=0.000000D+00 E= 1.865406D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.608443 1 O dyz 27 0.287474 1 O dyy
29 -0.287953 1 O dzz 25 0.271469 1 O dxy
26 -0.044109 1 O dxz
Vector 177 Occ=0.000000D+00 E= 1.867339D+00
MO Center= 2.5D+00, -1.2D+00, -3.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 9.748315 6 C s 199 -8.987197 8 C px
198 -8.846543 8 C s 194 8.170029 8 C s
142 -7.871317 6 C py 45 7.005894 2 C py
111 -6.925584 5 C s 43 5.987698 2 C s
170 -5.731043 7 C px 83 5.163915 4 C px
Vector 178 Occ=0.000000D+00 E= 1.892301D+00
MO Center= 2.3D+00, -9.7D-01, -3.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 6.368525 6 C s 140 -5.527716 6 C s
167 -3.740023 7 C py 200 -3.615297 8 C py
82 3.565316 4 C s 138 -3.495382 6 C py
165 -3.455733 7 C s 170 3.395923 7 C px
39 -3.321951 2 C s 199 3.147417 8 C px
Vector 179 Occ=0.000000D+00 E= 1.914332D+00
MO Center= 2.7D+00, 4.1D-01, -3.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -4.722401 6 C s 39 4.386607 2 C s
272 3.590878 12 H s 82 -3.421775 4 C s
60 -2.616361 3 H s 45 2.583448 2 C py
150 -2.561530 6 C dxx 199 -2.333873 8 C px
84 2.314482 4 C py 140 2.313884 6 C s
Vector 180 Occ=0.000000D+00 E= 1.954843D+00
MO Center= 2.8D+00, 6.2D-01, -3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.798457 2 C s 82 6.479552 4 C s
198 -4.779013 8 C s 111 -4.200505 5 C s
200 -3.872844 8 C py 45 -3.491501 2 C py
60 -3.435697 3 H s 140 -3.215041 6 C s
170 2.921932 7 C px 53 2.902519 2 C dxx
Vector 181 Occ=0.000000D+00 E= 1.986608D+00
MO Center= 3.4D+00, 1.9D+00, -4.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 3.602001 9 S pz 226 2.891752 9 S s
136 -2.295364 6 C s 78 -2.188497 4 C s
107 2.157229 5 C s 292 -2.040673 14 H s
232 -1.871944 9 S pz 113 -1.696882 5 C py
250 1.602896 9 S dzz 238 -1.553838 9 S pz
Vector 182 Occ=0.000000D+00 E= 2.089736D+00
MO Center= 2.4D+00, 5.1D-01, -3.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 7.771789 4 C s 108 7.170821 5 C px
79 5.240768 4 C px 138 -4.280316 6 C py
39 -4.027267 2 C s 107 -3.562825 5 C s
93 3.512944 4 C dxy 122 2.988658 5 C dxy
111 -2.755444 5 C s 40 -2.648909 2 C px
Vector 183 Occ=0.000000D+00 E= 2.119237D+00
MO Center= 2.9D+00, 5.3D-01, -3.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.101558 8 C s 109 -4.081112 5 C py
136 -3.716754 6 C s 107 3.536465 5 C s
142 3.216880 6 C py 140 -2.986773 6 C s
226 -2.831296 9 S s 153 -2.768924 6 C dyy
138 -2.718011 6 C py 121 2.641435 5 C dxx
Vector 184 Occ=0.000000D+00 E= 2.153526D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.945675 1 O dxz 260 -0.842532 10 H pz
13 0.492300 1 O pz 24 0.316450 1 O dxx
29 -0.315970 1 O dzz 258 -0.133619 10 H px
11 0.078049 1 O px 257 0.063380 10 H pz
28 -0.061046 1 O dyz 9 -0.043710 1 O pz
Vector 185 Occ=0.000000D+00 E= 2.153526D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.018253 1 O dxy 259 -0.852706 10 H py
12 0.498243 1 O py 28 -0.319031 1 O dyz
256 0.064145 10 H py 27 -0.059102 1 O dyy
24 0.055047 1 O dxx 8 -0.044240 1 O py
26 -0.034355 1 O dxz 4 -0.025509 1 O py
Vector 186 Occ=0.000000D+00 E= 2.160101D+00
MO Center= 1.4D+00, -2.5D-01, -2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.945608 4 C dxy 122 6.210742 5 C dxy
78 6.024816 4 C s 54 5.095862 2 C dxy
41 -4.107669 2 C py 107 -4.053584 5 C s
262 4.032365 11 H s 198 -3.612632 8 C s
138 3.509644 6 C py 109 3.141182 5 C py
Vector 187 Occ=0.000000D+00 E= 2.185045D+00
MO Center= 1.5D+00, -2.7D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.134002 2 C s 43 4.862788 2 C s
78 -4.558100 4 C s 92 -4.402851 4 C dxx
56 4.033729 2 C dyy 262 3.405166 11 H s
111 -3.244426 5 C s 74 -3.011552 4 C s
80 2.702328 4 C py 196 -2.662355 8 C py
Vector 188 Occ=0.000000D+00 E= 2.202493D+00
MO Center= 2.0D+00, -1.1D+00, -2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.801061 7 C s 93 4.728776 4 C dxy
262 4.390824 11 H s 195 -3.925711 8 C px
136 -3.067017 6 C s 208 2.848036 8 C dxx
95 -2.760696 4 C dyy 122 2.765403 5 C dxy
169 2.773537 7 C s 39 -2.709426 2 C s
Vector 189 Occ=0.000000D+00 E= 2.243960D+00
MO Center= 2.3D+00, -1.2D+00, -3.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 6.291850 8 C dxy 180 5.918588 7 C dxy
93 -5.309043 4 C dxy 153 -5.100110 6 C dyy
208 -4.966147 8 C dxx 56 4.920065 2 C dyy
122 -4.501642 5 C dxy 179 4.430431 7 C dxx
161 3.838557 7 C s 262 -3.514306 11 H s
Vector 190 Occ=0.000000D+00 E= 2.359027D+00
MO Center= 3.0D+00, 1.2D+00, -4.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.369134 4 C dyy 74 5.107037 4 C s
198 4.937150 8 C s 78 -4.870538 4 C s
262 -4.694187 11 H s 107 4.245655 5 C s
35 -3.892070 2 C s 124 -3.775777 5 C dyy
53 -3.653551 2 C dxx 39 3.485774 2 C s
Vector 191 Occ=0.000000D+00 E= 2.370894D+00
MO Center= 3.3D+00, 1.7D+00, -4.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 3.449910 8 C s 136 -3.116167 6 C s
95 3.095793 4 C dyy 74 3.061366 4 C s
107 2.848696 5 C s 262 -2.707652 11 H s
78 -2.563074 4 C s 35 -2.297631 2 C s
121 -2.264864 5 C dxx 39 2.251636 2 C s
Vector 192 Occ=0.000000D+00 E= 2.418866D+00
MO Center= 3.3D+00, 1.9D+00, -4.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.426010 5 C s 262 -2.560943 11 H s
53 -2.504945 2 C dxx 95 2.440104 4 C dyy
74 2.369855 4 C s 219 -2.207031 9 S s
60 2.155156 3 H s 35 -1.999688 2 C s
165 -1.766672 7 C s 93 -1.625334 4 C dxy
Vector 193 Occ=0.000000D+00 E= 2.498841D+00
MO Center= 2.4D+00, 1.5D-01, -3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 9.135976 2 C dxx 60 -8.378991 3 H s
35 5.917322 2 C s 282 5.850715 13 H s
211 -5.705829 8 C dyy 262 5.391059 11 H s
39 -4.998143 2 C s 95 -4.776703 4 C dyy
93 4.083305 4 C dxy 190 -4.007195 8 C s
Vector 194 Occ=0.000000D+00 E= 2.521479D+00
MO Center= 3.3D+00, 1.8D+00, -4.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 8.796403 4 C s 39 -5.669119 2 C s
108 4.944344 5 C px 140 -3.978722 6 C s
82 3.732733 4 C s 136 -3.356370 6 C s
53 3.183225 2 C dxx 142 3.165378 6 C py
111 -2.936996 5 C s 60 -2.764041 3 H s
Vector 195 Occ=0.000000D+00 E= 2.529755D+00
MO Center= 3.0D+00, 1.1D+00, -3.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.955660 2 C dxx 60 -4.713321 3 H s
136 -4.650474 6 C s 39 -4.059546 2 C s
282 4.037200 13 H s 211 -3.530712 8 C dyy
107 3.480795 5 C s 150 3.364773 6 C dxx
209 -3.161324 8 C dxy 272 -2.813108 12 H s
Vector 196 Occ=0.000000D+00 E= 2.544974D+00
MO Center= -1.5D+01, -4.6D-01, 1.9D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.168020 10 H s 10 -5.490734 1 O s
11 -3.745032 1 O px 258 -2.702899 10 H px
253 -1.949993 10 H s 14 1.573510 1 O s
24 -1.505033 1 O dxx 15 1.045049 1 O px
251 -0.861505 10 H s 26 0.665094 1 O dxz
Vector 197 Occ=0.000000D+00 E= 2.682754D+00
MO Center= 3.1D+00, 1.3D+00, -3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 7.270733 5 C s 169 -4.036585 7 C s
43 -3.455682 2 C s 107 -3.366400 5 C s
109 -3.024730 5 C py 93 2.798622 4 C dxy
83 -2.663755 4 C px 262 2.379301 11 H s
234 -2.279642 9 S py 142 -2.178189 6 C py
Vector 198 Occ=0.000000D+00 E= 2.826548D+00
MO Center= 2.7D+00, 7.3D-01, 9.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.677981 5 C s 198 -3.426391 8 C s
219 -3.221385 9 S s 142 -2.578757 6 C py
113 2.560631 5 C py 292 2.361973 14 H s
84 -2.325685 4 C py 43 -2.244086 2 C s
169 -1.895069 7 C s 83 -1.791561 4 C px
Vector 199 Occ=0.000000D+00 E= 2.857675D+00
MO Center= 2.6D+00, 5.5D-01, 1.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 6.420744 5 C s 43 -3.628485 2 C s
198 -3.198838 8 C s 169 -3.058946 7 C s
142 -2.886902 6 C py 219 -2.851557 9 S s
292 2.746072 14 H s 83 -2.671544 4 C px
84 -2.629767 4 C py 45 -2.139642 2 C py
Vector 200 Occ=0.000000D+00 E= 2.935991D+00
MO Center= -1.5D+01, -4.7D-01, 1.9D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.117852 1 O s 27 -1.384781 1 O dyy
29 -1.349467 1 O dzz 251 -1.229117 10 H s
11 1.206936 1 O px 253 -1.036998 10 H s
258 0.649974 10 H px 14 -0.514713 1 O s
6 -0.503489 1 O s 26 -0.461894 1 O dxz
Vector 201 Occ=0.000000D+00 E= 2.995279D+00
MO Center= 2.0D+00, -8.9D-01, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.947299 5 C s 169 -1.001385 7 C s
135 0.930274 6 C pz 38 -0.916347 2 C pz
43 -0.854721 2 C s 193 -0.858414 8 C pz
142 -0.800263 6 C py 83 -0.759186 4 C px
107 -0.752584 5 C s 106 0.708139 5 C pz
Vector 202 Occ=0.000000D+00 E= 3.003628D+00
MO Center= 1.4D+00, -6.5D-01, -2.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.218859 4 C pz 193 -1.010385 8 C pz
73 -0.897712 4 C pz 189 0.758270 8 C pz
57 -0.695760 2 C dyz 123 0.502426 5 C dxz
38 0.497715 2 C pz 111 0.387078 5 C s
135 -0.370886 6 C pz 164 -0.371429 7 C pz
Vector 203 Occ=0.000000D+00 E= 3.027349D+00
MO Center= 2.2D+00, -4.3D-01, -2.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.372733 5 C s 43 -1.273519 2 C s
142 -1.166278 6 C py 169 -1.117294 7 C s
198 -1.031122 8 C s 135 -1.023290 6 C pz
38 -0.879352 2 C pz 107 -0.879946 5 C s
83 -0.850878 4 C px 84 -0.812427 4 C py
Vector 204 Occ=0.000000D+00 E= 3.038508D+00
MO Center= 6.6D-01, -9.8D-01, -1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 4.658223 3 H s 43 3.970451 2 C s
40 3.008260 2 C px 198 2.649134 8 C s
282 2.579324 13 H s 226 -2.439910 9 S s
109 1.885923 5 C py 53 -1.874369 2 C dxx
39 1.687570 2 C s 262 1.511130 11 H s
Vector 205 Occ=0.000000D+00 E= 3.052861D+00
MO Center= 2.5D+00, -9.5D-01, -3.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.724998 5 C s 198 -1.691684 8 C s
43 -1.532360 2 C s 169 -1.294174 7 C s
164 -1.257938 7 C pz 142 -1.222333 6 C py
83 -1.200854 4 C px 84 -1.158856 4 C py
45 -1.027182 2 C py 106 1.021792 5 C pz
Vector 206 Occ=0.000000D+00 E= 3.160310D+00
MO Center= 2.0D+00, -3.6D-01, -3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 4.758413 11 H s 78 4.336571 4 C s
80 -4.234105 4 C py 272 -3.608370 12 H s
39 -3.083233 2 C s 79 2.546355 4 C px
165 2.558729 7 C s 137 2.350440 6 C px
107 -2.240220 5 C s 132 2.237322 6 C s
Vector 207 Occ=0.000000D+00 E= 3.205020D+00
MO Center= 2.4D+00, -1.2D+00, -3.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.880807 6 C s 137 -3.675735 6 C px
282 -3.531050 13 H s 198 -3.479877 8 C s
272 3.387883 12 H s 82 3.292161 4 C s
194 -3.151774 8 C s 43 2.942174 2 C s
196 -2.933150 8 C py 107 -2.850115 5 C s
Vector 208 Occ=0.000000D+00 E= 3.215693D+00
MO Center= 2.1D+00, -6.5D-01, -3.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.391626 6 C s 107 -3.305061 5 C s
137 -3.221996 6 C px 272 3.216563 12 H s
140 3.110134 6 C s 282 -2.860020 13 H s
196 -2.322370 8 C py 194 -2.206455 8 C s
132 -2.104602 6 C s 142 -2.072042 6 C py
Vector 209 Occ=0.000000D+00 E= 3.257133D+00
MO Center= 1.8D+00, -7.0D-01, -2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.368056 5 C s 198 -1.340668 8 C s
113 1.143593 5 C py 142 -1.082126 6 C py
136 0.989003 6 C s 226 -0.965475 9 S s
140 0.832073 6 C s 49 -0.799885 2 C dxz
107 -0.769556 5 C s 112 0.770222 5 C px
Vector 210 Occ=0.000000D+00 E= 3.279318D+00
MO Center= 1.9D+00, -6.4D-01, -2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.860750 2 C dyz 117 0.767832 5 C dxz
88 -0.754849 4 C dxz 148 0.733524 6 C dyz
204 0.616159 8 C dxz 198 -0.613028 8 C s
175 -0.543654 7 C dxz 82 0.538254 4 C s
111 0.475407 5 C s 90 -0.468301 4 C dyz
Vector 211 Occ=0.000000D+00 E= 3.324276D+00
MO Center= 2.2D+00, -1.0D+00, -2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.340745 5 C s 164 0.999430 7 C pz
113 0.811366 5 C py 106 0.806165 5 C pz
198 -0.771759 8 C s 55 0.747427 2 C dxz
142 -0.746811 6 C py 193 -0.742355 8 C pz
160 -0.689100 7 C pz 77 -0.673312 4 C pz
Vector 212 Occ=0.000000D+00 E= 3.351196D+00
MO Center= 2.0D+00, -5.9D-01, -2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 8.851122 4 C s 39 -5.922180 2 C s
194 4.356619 8 C s 40 -3.972675 2 C px
107 -3.772818 5 C s 136 3.565245 6 C s
80 -3.392480 4 C py 226 -2.874437 9 S s
60 -2.506451 3 H s 113 2.275208 5 C py
Vector 213 Occ=0.000000D+00 E= 3.374972D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.620869 1 O s 24 -2.362147 1 O dxx
14 -1.959421 1 O s 29 -1.903335 1 O dzz
27 -1.891941 1 O dyy 253 0.909283 10 H s
251 0.768934 10 H s 252 -0.555712 10 H s
6 -0.475383 1 O s 2 -0.355471 1 O s
Vector 214 Occ=0.000000D+00 E= 3.390453D+00
MO Center= 1.9D+00, -6.0D-01, -2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.325321 4 C s 39 -2.922785 2 C s
165 -2.029887 7 C s 198 1.872718 8 C s
80 -1.821972 4 C py 82 -1.626282 4 C s
111 -1.589881 5 C s 136 1.580285 6 C s
74 -1.474870 4 C s 226 -1.455891 9 S s
Vector 215 Occ=0.000000D+00 E= 3.445082D+00
MO Center= 2.1D+00, -9.1D-01, -2.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.635652 8 C s 198 -4.255377 8 C s
107 -4.181524 5 C s 82 3.671384 4 C s
39 -3.427815 2 C s 136 2.820016 6 C s
78 2.584419 4 C s 79 2.566049 4 C px
153 -2.511379 6 C dyy 190 -2.281506 8 C s
Vector 216 Occ=0.000000D+00 E= 3.463494D+00
MO Center= 2.1D+00, -7.4D-01, -2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.946989 2 C s 272 2.295839 12 H s
40 1.964862 2 C px 194 -1.932871 8 C s
78 -1.882809 4 C s 282 -1.866181 13 H s
80 1.802300 4 C py 107 -1.768744 5 C s
138 -1.733035 6 C py 137 -1.629816 6 C px
Vector 217 Occ=0.000000D+00 E= 3.487550D+00
MO Center= 1.9D+00, -5.5D-01, -2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.067038 2 C s 194 -3.579263 8 C s
136 -3.428904 6 C s 40 3.378765 2 C px
196 -2.809188 8 C py 80 2.779087 4 C py
108 2.611938 5 C px 35 -2.463835 2 C s
262 -2.327027 11 H s 111 -2.282789 5 C s
Vector 218 Occ=0.000000D+00 E= 3.502980D+00
MO Center= 2.0D+00, -3.2D-01, -2.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.469428 5 C s 39 3.084494 2 C s
43 -2.325556 2 C s 169 2.189239 7 C s
137 1.849457 6 C px 151 -1.767630 6 C dxy
180 -1.662069 7 C dxy 272 -1.653612 12 H s
103 -1.638295 5 C s 209 -1.608927 8 C dxy
Vector 219 Occ=0.000000D+00 E= 3.511877D+00
MO Center= 2.1D+00, -1.0D+00, -3.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.827751 6 C dxz 177 -0.807510 7 C dyz
49 0.772303 2 C dxz 210 0.755344 8 C dxz
55 -0.738873 2 C dxz 90 -0.632486 4 C dyz
152 -0.624372 6 C dxz 204 -0.589979 8 C dxz
175 0.563047 7 C dxz 111 0.556319 5 C s
Vector 220 Occ=0.000000D+00 E= 3.520411D+00
MO Center= 1.7D+00, -4.9D-01, -2.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.865353 2 C s 117 0.852937 5 C dxz
206 0.847499 8 C dyz 51 -0.835223 2 C dyz
107 -0.820943 5 C s 96 -0.794663 4 C dyz
57 0.723438 2 C dyz 94 0.633786 4 C dxz
123 -0.614016 5 C dxz 90 0.593415 4 C dyz
Vector 221 Occ=0.000000D+00 E= 3.535435D+00
MO Center= 1.7D+00, -7.8D-01, -2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.903558 5 C s 165 -2.591370 7 C s
169 -2.489277 7 C s 282 2.182616 13 H s
35 2.098037 2 C s 109 -2.092178 5 C py
79 -2.015262 4 C px 195 1.681412 8 C px
80 1.632088 4 C py 60 -1.568088 3 H s
Vector 222 Occ=0.000000D+00 E= 3.552961D+00
MO Center= 2.0D+00, -1.1D+00, -2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.408991 5 C s 194 -3.310593 8 C s
111 -3.127208 5 C s 43 2.498320 2 C s
165 -1.958231 7 C s 44 1.867988 2 C px
40 1.719349 2 C px 138 -1.674518 6 C py
112 1.622996 5 C px 84 1.516296 4 C py
Vector 223 Occ=0.000000D+00 E= 3.560153D+00
MO Center= 1.9D+00, -9.7D-01, -2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.627057 5 C s 194 -3.987754 8 C s
40 2.162968 2 C px 44 2.150370 2 C px
39 2.124800 2 C s 79 -2.035209 4 C px
112 1.745758 5 C px 78 -1.724188 4 C s
84 1.491703 4 C py 199 -1.393889 8 C px
Vector 224 Occ=0.000000D+00 E= 3.584581D+00
MO Center= 1.7D+00, -6.8D-01, -2.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.011926 2 C s 136 -5.436453 6 C s
111 4.732604 5 C s 78 -4.236282 4 C s
107 4.033389 5 C s 80 3.417663 4 C py
109 -2.781087 5 C py 169 -2.727299 7 C s
43 -2.662912 2 C s 262 -2.255815 11 H s
Vector 225 Occ=0.000000D+00 E= 3.593660D+00
MO Center= 2.1D+00, -5.5D-01, -2.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.838534 6 C s 111 -3.242929 5 C s
39 -3.033065 2 C s 78 2.257991 4 C s
43 2.180822 2 C s 109 2.044117 5 C py
80 -1.848852 4 C py 107 -1.784280 5 C s
169 1.623221 7 C s 137 -1.485737 6 C px
Vector 226 Occ=0.000000D+00 E= 3.650849D+00
MO Center= 2.1D+00, -2.2D-01, -2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 6.741705 4 C s 39 -3.861589 2 C s
74 -3.650241 4 C s 194 2.723594 8 C s
107 -2.695919 5 C s 60 -2.556602 3 H s
262 2.421943 11 H s 35 2.277962 2 C s
40 -2.251029 2 C px 136 -2.131809 6 C s
Vector 227 Occ=0.000000D+00 E= 3.687579D+00
MO Center= 1.9D+00, -7.8D-01, -2.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.576089 8 C s 39 -6.888980 2 C s
165 -6.233762 7 C s 78 5.856839 4 C s
40 -4.590609 2 C px 169 4.460124 7 C s
60 -3.402226 3 H s 80 -2.989990 4 C py
35 2.822783 2 C s 107 -2.741157 5 C s
Vector 228 Occ=0.000000D+00 E= 3.713613D+00
MO Center= 1.9D+00, -1.1D+00, -2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.896452 2 C s 78 -4.735900 4 C s
198 -4.298966 8 C s 111 -3.406959 5 C s
165 3.403779 7 C s 40 3.336238 2 C px
107 3.231818 5 C s 195 -2.685388 8 C px
112 2.647419 5 C px 82 2.484255 4 C s
Vector 229 Occ=0.000000D+00 E= 3.750246D+00
MO Center= 1.9D+00, -4.6D-01, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.962528 5 C dxz 117 -0.952147 5 C dxz
51 0.923852 2 C dyz 57 -0.853047 2 C dyz
81 0.781238 4 C pz 177 -0.748415 7 C dyz
96 -0.716949 4 C dyz 90 0.658941 4 C dyz
183 0.595721 7 C dyz 139 -0.501976 6 C pz
Vector 230 Occ=0.000000D+00 E= 3.769230D+00
MO Center= 1.9D+00, -1.1D+00, -2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.108518 2 C dxz 212 -1.015913 8 C dyz
206 0.895047 8 C dyz 49 -0.886622 2 C dxz
197 -0.806025 8 C pz 152 -0.781537 6 C dxz
125 0.763307 5 C dyz 119 -0.725048 5 C dyz
42 0.689646 2 C pz 146 0.670158 6 C dxz
Vector 231 Occ=0.000000D+00 E= 3.782604D+00
MO Center= 1.8D+00, -7.4D-01, -2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 -1.092255 11 H s 226 1.079547 9 S s
111 1.039228 5 C s 96 0.979421 4 C dyz
169 -0.973005 7 C s 175 -0.896828 7 C dxz
113 -0.863587 5 C py 43 -0.829755 2 C s
90 -0.817028 4 C dyz 78 0.743419 4 C s
Vector 232 Occ=0.000000D+00 E= 3.785406D+00
MO Center= 2.0D+00, -6.3D-01, -2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 4.772773 7 C s 136 -3.979826 6 C s
39 3.792911 2 C s 194 -3.770202 8 C s
107 3.559857 5 C s 169 -3.010031 7 C s
272 -2.599978 12 H s 132 2.536117 6 C s
262 -2.370418 11 H s 113 -2.340613 5 C py
Vector 233 Occ=0.000000D+00 E= 3.804916D+00
MO Center= 2.0D+00, -1.0D+00, -2.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 9.941053 4 C s 39 -7.859972 2 C s
107 -6.506983 5 C s 165 -5.593370 7 C s
136 4.065055 6 C s 194 3.928983 8 C s
40 -3.696432 2 C px 161 3.520859 7 C s
80 -3.436435 4 C py 196 2.894948 8 C py
Vector 234 Occ=0.000000D+00 E= 3.816758D+00
MO Center= 2.4D+00, -9.1D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.046233 2 C s 148 1.044140 6 C dyz
154 -1.041273 6 C dyz 60 0.984475 3 H s
177 0.942053 7 C dyz 125 -0.920004 5 C dyz
107 0.874417 5 C s 119 0.839234 5 C dyz
35 -0.799590 2 C s 183 -0.776681 7 C dyz
Vector 235 Occ=0.000000D+00 E= 3.829166D+00
MO Center= 1.8D+00, -8.3D-01, -2.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.452351 5 C s 78 -4.756872 4 C s
169 -4.776119 7 C s 43 4.260180 2 C s
199 3.866449 8 C px 60 3.280088 3 H s
282 -3.149744 13 H s 35 -3.067983 2 C s
53 -2.818207 2 C dxx 211 2.740573 8 C dyy
Vector 236 Occ=0.000000D+00 E= 3.869179D+00
MO Center= 2.2D+00, -5.5D-01, -2.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.423613 2 C dxz 125 -1.323401 5 C dyz
152 1.289732 6 C dxz 96 1.144305 4 C dyz
78 1.095992 4 C s 219 1.041467 9 S s
94 -0.999039 4 C dxz 183 1.001841 7 C dyz
81 -0.961177 4 C pz 212 -0.947629 8 C dyz
Vector 237 Occ=0.000000D+00 E= 3.891217D+00
MO Center= 2.4D+00, -6.0D-01, -1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 16.469019 7 C s 194 -12.880695 8 C s
136 -10.589568 6 C s 78 -10.420055 4 C s
107 10.432491 5 C s 39 9.734921 2 C s
40 5.398057 2 C px 137 4.628393 6 C px
196 -4.209939 8 C py 167 3.975312 7 C py
Vector 238 Occ=0.000000D+00 E= 3.898572D+00
MO Center= 2.4D+00, -2.2D-01, -6.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 6.394027 7 C s 78 -5.238057 4 C s
107 4.500147 5 C s 43 3.908349 2 C s
82 3.513376 4 C s 136 -3.281075 6 C s
209 -3.213845 8 C dxy 194 -3.043723 8 C s
169 -2.996410 7 C s 39 2.969181 2 C s
Vector 239 Occ=0.000000D+00 E= 3.929306D+00
MO Center= 2.8D+00, 4.2D-01, 1.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 6.628233 4 C s 165 -6.201544 7 C s
107 -5.648618 5 C s 136 3.746614 6 C s
39 -3.466423 2 C s 194 3.200975 8 C s
219 -2.998861 9 S s 43 2.904388 2 C s
112 2.887852 5 C px 108 2.609571 5 C px
Vector 240 Occ=0.000000D+00 E= 3.943055D+00
MO Center= 2.5D+00, -2.2D-01, -1.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 5.749339 6 C s 107 -5.107621 5 C s
165 -4.966204 7 C s 194 3.854936 8 C s
198 -3.226445 8 C s 219 -3.085493 9 S s
109 3.004481 5 C py 78 2.932505 4 C s
39 -2.867161 2 C s 43 2.690437 2 C s
Vector 241 Occ=0.000000D+00 E= 3.957138D+00
MO Center= 2.9D+00, 8.5D-01, 2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.047548 6 C s 109 2.564311 5 C py
107 -2.418662 5 C s 138 2.280955 6 C py
194 2.239107 8 C s 219 -2.225048 9 S s
198 -1.957177 8 C s 108 -1.918112 5 C px
165 -1.897978 7 C s 82 1.683182 4 C s
Vector 242 Occ=0.000000D+00 E= 3.976794D+00
MO Center= 2.4D+00, -8.6D-02, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.607511 8 C s 219 3.443356 9 S s
136 2.855298 6 C s 43 2.607020 2 C s
111 -2.545598 5 C s 41 -2.427346 2 C py
108 -2.236451 5 C px 82 -2.161715 4 C s
218 2.120595 9 S s 170 1.960633 7 C px
Vector 243 Occ=0.000000D+00 E= 4.057696D+00
MO Center= 3.1D+00, 1.2D+00, 3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.572583 7 C s 39 3.131772 2 C s
109 -3.127289 5 C py 136 -2.922825 6 C s
78 -2.878428 4 C s 80 2.772667 4 C py
194 -2.727078 8 C s 140 -2.672704 6 C s
107 2.644331 5 C s 111 -2.577117 5 C s
Vector 244 Occ=0.000000D+00 E= 4.076074D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 1.209868 10 H pz 260 -0.644585 10 H pz
26 -0.315780 1 O dxz 255 0.195926 10 H px
5 -0.153173 1 O pz 256 0.149716 10 H py
9 0.147369 1 O pz 17 0.125548 1 O pz
258 -0.104384 10 H px 259 -0.079765 10 H py
Vector 245 Occ=0.000000D+00 E= 4.076074D+00
MO Center= -1.4D+01, -4.8D-01, 1.8D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 1.225111 10 H py 259 -0.652706 10 H py
25 -0.328083 1 O dxy 4 -0.155103 1 O py
257 -0.153472 10 H pz 8 0.149225 1 O py
16 0.127130 1 O py 260 0.081766 10 H pz
19 0.063305 1 O dxy 28 0.050753 1 O dyz
Vector 246 Occ=0.000000D+00 E= 4.078758D+00
MO Center= 2.1D+00, -4.7D-01, -1.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 5.136370 6 C s 45 4.684095 2 C py
199 -4.528810 8 C px 82 -4.178847 4 C s
138 3.511925 6 C py 54 -3.299806 2 C dxy
170 -3.169512 7 C px 142 -2.826780 6 C py
108 -2.725710 5 C px 83 2.666487 4 C px
Vector 247 Occ=0.000000D+00 E= 4.137249D+00
MO Center= 5.0D-01, -7.5D-01, -1.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.425840 4 C dxy 165 1.162537 7 C s
107 0.975540 5 C s 136 -0.971413 6 C s
43 0.897812 2 C s 65 0.829073 3 H pz
122 0.796540 5 C dxy 262 0.779724 11 H s
198 -0.764754 8 C s 55 -0.760651 2 C dxz
Vector 248 Occ=0.000000D+00 E= 4.146693D+00
MO Center= 1.5D+00, -7.1D-01, -2.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 6.210313 4 C dxy 165 4.649676 7 C s
53 3.759954 2 C dxx 60 -3.751322 3 H s
209 -3.711017 8 C dxy 262 3.710829 11 H s
56 -3.643988 2 C dyy 107 3.611165 5 C s
136 -3.493844 6 C s 43 3.082297 2 C s
Vector 249 Occ=0.000000D+00 E= 4.177936D+00
MO Center= 1.4D+00, -1.9D-01, -2.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.841343 11 H pz 96 0.780681 4 C dyz
270 -0.776280 11 H pz 90 -0.691628 4 C dyz
287 -0.586381 13 H pz 94 -0.500331 4 C dxz
290 0.483818 13 H pz 277 -0.470961 12 H pz
206 -0.449921 8 C dyz 88 0.430184 4 C dxz
Vector 250 Occ=0.000000D+00 E= 4.199603D+00
MO Center= 3.5D+00, -7.3D-01, -4.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 1.025910 12 H pz 280 -0.898550 12 H pz
152 0.818331 6 C dxz 146 -0.778521 6 C dxz
139 0.468040 6 C pz 212 0.419678 8 C dyz
198 -0.385377 8 C s 206 -0.363057 8 C dyz
287 -0.349809 13 H pz 290 0.332247 13 H pz
Vector 251 Occ=0.000000D+00 E= 4.204740D+00
MO Center= 4.7D-01, -1.4D+00, -1.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
287 0.780845 13 H pz 65 -0.740223 3 H pz
55 0.713247 2 C dxz 68 0.711442 3 H pz
290 -0.703890 13 H pz 42 -0.551218 2 C pz
49 -0.552833 2 C dxz 212 -0.538772 8 C dyz
197 0.522378 8 C pz 267 0.481800 11 H pz
Vector 252 Occ=0.000000D+00 E= 4.253314D+00
MO Center= 1.7D+00, -6.9D-01, -2.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.006240 6 C s 194 3.822341 8 C s
39 -3.606807 2 C s 211 -3.197689 8 C dyy
53 3.094002 2 C dxx 60 -2.930706 3 H s
165 -2.860806 7 C s 35 2.682239 2 C s
169 2.659143 7 C s 190 -2.621093 8 C s
Vector 253 Occ=0.000000D+00 E= 4.271156D+00
MO Center= 1.5D+00, -4.3D-01, -2.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.645520 2 C s 136 -3.886023 6 C s
53 -3.843726 2 C dxx 60 3.816999 3 H s
107 3.071520 5 C s 35 -2.731570 2 C s
78 -2.347841 4 C s 194 -2.240419 8 C s
95 1.820279 4 C dyy 169 1.674241 7 C s
Vector 254 Occ=0.000000D+00 E= 4.279037D+00
MO Center= 1.8D+00, -9.9D-01, -2.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 4.314434 4 C s 282 -3.746346 13 H s
194 -3.235675 8 C s 111 2.980660 5 C s
190 2.973470 8 C s 211 2.856849 8 C dyy
107 -2.427580 5 C s 198 2.343152 8 C s
138 -2.236762 6 C py 108 2.225297 5 C px
Vector 255 Occ=0.000000D+00 E= 4.315874D+00
MO Center= 2.2D+00, -4.1D-01, -2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 10.704196 4 C s 39 -7.874912 2 C s
107 -6.294302 5 C s 194 4.619419 8 C s
272 -4.228232 12 H s 74 -4.154599 4 C s
53 3.993284 2 C dxx 60 -3.531294 3 H s
262 3.543471 11 H s 165 -3.519361 7 C s
Vector 256 Occ=0.000000D+00 E= 4.359052D+00
MO Center= 3.1D+00, 1.4D+00, 4.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 8.028207 5 C s 165 5.013964 7 C s
219 -4.985615 9 S s 78 -4.732118 4 C s
218 -4.305617 9 S s 169 -4.153895 7 C s
39 4.070039 2 C s 194 -3.192826 8 C s
43 -2.931427 2 C s 74 2.860577 4 C s
Vector 257 Occ=0.000000D+00 E= 4.410364D+00
MO Center= 2.6D+00, -5.5D-02, -3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 7.787418 5 C s 78 -4.781923 4 C s
136 -3.756878 6 C s 198 3.670272 8 C s
74 3.432341 4 C s 79 -3.235836 4 C px
132 3.034219 6 C s 95 2.921184 4 C dyy
124 -2.894579 5 C dyy 150 2.557539 6 C dxx
Vector 258 Occ=0.000000D+00 E= 4.424475D+00
MO Center= 1.8D+00, -1.0D+00, -2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.414653 8 C s 39 -4.294828 2 C s
112 -3.614551 5 C px 140 -3.313511 6 C s
107 -3.253704 5 C s 142 3.261334 6 C py
219 2.624135 9 S s 136 2.360250 6 C s
93 -2.323467 4 C dxy 113 -2.318896 5 C py
Vector 259 Occ=0.000000D+00 E= 4.469077D+00
MO Center= -1.5D+01, -4.8D-01, 1.9D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 1.298640 10 H s 255 1.252798 10 H px
252 -0.937302 10 H s 24 0.812129 1 O dxx
11 0.619643 1 O px 14 -0.606392 1 O s
258 -0.574174 10 H px 3 0.500167 1 O px
15 -0.464939 1 O px 26 -0.303815 1 O dxz
Vector 260 Occ=0.000000D+00 E= 4.479837D+00
MO Center= 1.1D+00, 2.0D-02, -1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.538875 2 C py 80 4.225591 4 C py
39 4.043982 2 C s 108 3.859436 5 C px
195 -3.838777 8 C px 79 3.817845 4 C px
136 -3.727043 6 C s 140 -3.469427 6 C s
138 -3.338424 6 C py 262 -3.203050 11 H s
Vector 261 Occ=0.000000D+00 E= 4.513050D+00
MO Center= 1.7D+00, -9.0D-01, -2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.385189 8 C s 194 -6.711046 8 C s
82 -6.196885 4 C s 39 5.033311 2 C s
107 -4.354386 5 C s 169 -4.040892 7 C s
111 3.966749 5 C s 165 3.329196 7 C s
41 -3.161384 2 C py 262 -3.127734 11 H s
Vector 262 Occ=0.000000D+00 E= 4.528233D+00
MO Center= 2.0D+00, -1.3D+00, -2.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.865687 7 C s 136 3.582135 6 C s
111 -3.407448 5 C s 199 -3.115361 8 C px
41 -3.081743 2 C py 198 -2.723187 8 C s
196 -2.671089 8 C py 282 -2.676866 13 H s
165 -2.576613 7 C s 138 2.556730 6 C py
Vector 263 Occ=0.000000D+00 E= 4.584838D+00
MO Center= 2.5D+00, -6.0D-01, -3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 7.413389 4 C dxy 43 -5.414237 2 C s
262 4.713724 11 H s 53 4.242819 2 C dxx
60 -4.191870 3 H s 209 -4.168375 8 C dxy
39 4.084448 2 C s 112 -3.630980 5 C px
122 3.471874 5 C dxy 165 -3.305125 7 C s
Vector 264 Occ=0.000000D+00 E= 4.640938D+00
MO Center= 1.7D+00, -4.8D-01, -2.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 7.504519 3 H s 53 -6.404983 2 C dxx
107 6.041063 5 C s 262 -4.645264 11 H s
35 -4.603195 2 C s 282 -4.432496 13 H s
74 4.242378 4 C s 43 4.107823 2 C s
122 3.919813 5 C dxy 95 3.813018 4 C dyy
Vector 265 Occ=0.000000D+00 E= 4.875842D+00
MO Center= 1.3D+00, -7.1D-01, -2.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 3.113179 12 H s 39 2.758299 2 C s
113 -2.732850 5 C py 136 -2.598561 6 C s
198 2.474611 8 C s 226 2.261545 9 S s
150 -2.189245 6 C dxx 169 -1.936152 7 C s
78 1.796357 4 C s 84 1.771454 4 C py
Vector 266 Occ=0.000000D+00 E= 4.971185D+00
MO Center= 1.9D+00, -1.1D+00, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.453240 8 C dxy 262 3.198548 11 H s
282 -2.980620 13 H s 93 2.621745 4 C dxy
165 2.313967 7 C s 194 2.165175 8 C s
107 -2.077756 5 C s 103 1.862143 5 C s
124 1.676119 5 C dyy 95 -1.605901 4 C dyy
Vector 267 Occ=0.000000D+00 E= 5.119396D+00
MO Center= 2.1D+00, -6.9D-01, -3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.040173 8 C s 112 -3.129889 5 C px
113 -2.980454 5 C py 226 2.976969 9 S s
82 -2.952615 4 C s 111 2.801652 5 C s
93 -2.591431 4 C dxy 43 -2.518305 2 C s
169 -2.440910 7 C s 122 -2.380750 5 C dxy
Vector 268 Occ=0.000000D+00 E= 5.262943D+00
MO Center= 1.3D+00, -7.1D-01, -2.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -1.477824 8 C px 76 1.426318 4 C py
111 -1.422583 5 C s 37 1.344281 2 C py
200 -1.348541 8 C py 134 1.328739 6 C py
192 1.310273 8 C py 198 -1.302937 8 C s
169 1.296398 7 C s 54 1.193477 2 C dxy
Vector 269 Occ=0.000000D+00 E= 5.265703D+00
MO Center= 3.1D+00, -8.4D-01, -3.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.740043 2 C s 198 -2.727189 8 C s
141 -2.431178 6 C px 112 1.861580 5 C px
111 -1.741394 5 C s 133 1.727324 6 C px
162 1.571243 7 C px 273 1.527875 12 H s
274 1.479031 12 H s 191 1.370350 8 C px
Vector 270 Occ=0.000000D+00 E= 5.338822D+00
MO Center= 6.3D-01, -8.2D-01, -1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 4.022188 2 C dxx 95 -2.957429 4 C dyy
60 -2.878798 3 H s 93 2.874808 4 C dxy
262 2.878289 11 H s 35 2.836773 2 C s
211 -2.141841 8 C dyy 44 -1.925726 2 C px
74 -1.906959 4 C s 169 1.831613 7 C s
Vector 271 Occ=0.000000D+00 E= 5.346461D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.487459 1 O pz 5 -1.248255 1 O pz
13 -0.851451 1 O pz 17 0.281667 1 O pz
7 0.237340 1 O px 3 -0.199172 1 O px
257 -0.194927 10 H pz 11 -0.135864 1 O px
260 0.135413 10 H pz 8 0.063049 1 O py
Vector 272 Occ=0.000000D+00 E= 5.346462D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.505646 1 O py 4 -1.263517 1 O py
12 -0.861863 1 O py 16 0.285112 1 O py
256 -0.197310 10 H py 259 0.137068 10 H py
9 -0.069104 1 O pz 5 0.057991 1 O pz
13 0.039556 1 O pz 7 0.033116 1 O px
Vector 273 Occ=0.000000D+00 E= 5.411171D+00
MO Center= 1.9D+00, -7.2D-01, -2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.675839 2 C dxy 37 2.547837 2 C py
104 2.117550 5 C px 75 2.089957 4 C px
134 -1.965267 6 C py 191 -1.752433 8 C px
82 1.712762 4 C s 140 -1.717248 6 C s
151 1.710205 6 C dxy 45 -1.693250 2 C py
Vector 274 Occ=0.000000D+00 E= 6.221930D+00
MO Center= -1.5D+01, -4.6D-01, 1.9D+00, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -2.046835 10 H s 7 1.984722 1 O px
24 1.313091 1 O dxx 3 -1.214628 1 O px
255 0.901354 10 H px 10 0.828024 1 O s
258 0.780372 10 H px 11 0.593379 1 O px
251 -0.555203 10 H s 26 -0.431577 1 O dxz
Vector 275 Occ=0.000000D+00 E= 7.106915D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.251450 1 O dyz 21 -0.742102 1 O dyy
23 0.718919 1 O dzz 28 -0.575309 1 O dyz
27 0.341154 1 O dyy 29 -0.330497 1 O dzz
20 0.264258 1 O dxz 19 0.154696 1 O dxy
26 -0.121483 1 O dxz 25 -0.071115 1 O dxy
Vector 276 Occ=0.000000D+00 E= 7.106915D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 2.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.460864 1 O dyz 28 -0.671579 1 O dyz
21 0.629860 1 O dyy 23 -0.621587 1 O dzz
27 -0.289555 1 O dyy 29 0.285752 1 O dzz
19 0.268143 1 O dxy 20 -0.154069 1 O dxz
25 -0.123269 1 O dxy 26 0.070827 1 O dxz
Vector 277 Occ=0.000000D+00 E= 7.258102D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.858704 1 O dxz 26 -1.065005 1 O dxz
18 0.311008 1 O dxx 23 -0.302065 1 O dzz
19 0.296508 1 O dxy 260 0.266387 10 H pz
24 -0.178203 1 O dxx 29 0.173078 1 O dzz
25 -0.169894 1 O dxy 13 -0.160001 1 O pz
Vector 278 Occ=0.000000D+00 E= 7.258102D+00
MO Center= -1.5D+01, -4.6D-01, 2.0D+00, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
-##################### end nwoutput #######################
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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.